@Book{Condon2006,
  author = {J.B. Condon}, 
  title = {Surface Area and Porosity Determinations by Physisorption: Measurements and Theory}, 
  publisher = {Elsevier Science}, 
  address = {Amsterdam}, 
  year = {2006}
}

@book{Wales2003,
     author    = {D.J. Wales},
     title     = {Energy Landscapes},
     publisher = {University Press},
     year      = {2003},
     address   = {Cambridge}
}

@book{Zemansky1997,
     author    = {M.W. Zemansky and R.H. Dittman},
     title     = {Heat and Thermodynamics},
     publisher = {McGraw-Hill},
     edition   = {7th},
     year      = {1997},
     address   = {New York}
}

@book{Fowler1936,
     author    = {R.H. Fowler},
     title     = {Statistical Mechanics. The Theory Of The Properties Of Matter In Equilibrium.},
     publisher = {University Press},
     year      = {1936},
     address   = {Cambridge}
}

@book{FowlerGuggenheim1939,
     author    = {R.H. Fowler and E.A. Guggenheim},
     title     = {Statistical Mechanics},
     edition   = {2d},
     publisher = {Macmillian},
     year      =  {1939},
     address   = {New York}
}

@book{Hill1968,
     author    = {T.R. Hill},
     title     = {An Introduction to Statistical Thermodynamics},
     publisher = {Dover publications},
     edition   = {2d},
     year      = {1968},
     address   = {New York}
}

@book{Smith2005,
     author    = {J.M. Smith and H.C {Van Ness} and M.M. Abbott},
     title     = {Introduction to Chemical Engineering Thermodynamics},
     publisher = {Mcgraw-Hill},
     edition   = {7th},
     year      = {2005},
     address   = {New York}
}

@Book{VTK,
  author =       {W. Schroeder and K. Martin and B. Lorensen},
  title =        {The Visualization Toolkit: An Object-Oriented Approach to 3D Graphics},
  publisher =    {Kitware, Inc.},
  year =         {1996},
  edition =      {4th},
  address =      {Clifton Park, New York, USA}
}

@BOOK{NumericalRecipes1988,
   author = {W.H. Press and B.P. Flannery and S.A. Teukolsky and W.T. Vetterling},
   publisher = {Cambridge University Press},
   title = {Numerical Recipes in C},
   address = {New York},
   year = {1988}
}

@Book{Keller2005,
  author = {J.U. Keller and R. Staudt}, 
  title = {Gas Adsorption Equilibria: Experimental Methods and Adsorptive Isotherms}, 
  publisher = {Springer Verlag}, 
  address = {Boston}, 
  year = {2005}
}

@Book{Sholl2009,
  author = {D.S. Sholl and J.A. Steckel},
  title = {Density Functional Theory},
  publisher = {Wiley Online Library},
  address = {Hoboken, New Jersey},
  year = {2009}
}

@Book{Martin2004,
  author = {R.M. Martin},
  title = {Electronic Structure: Basic Theory and Practical Methods},
  publisher = {Cambridge University Press},
  address = {Cambridge, UK},
  year = {2004}
}

@Book{Jensen1999,
  author = {F. Jensen},
  title = {Introduction to Computational Chemistry},
  publisher = {John Wiley \& Sons, Ltd.},
  address = {West Sussex, England},
  year = {1999}
}

@Book{Ashcroft1977,
  author = {N.W. Ashcroft and D. Mermin},
  title = {Solid State Physics},
  publisher = {Brooks/Cole},
  address = {Belmont, USA},
  year = {1976}
}

@Book{Kittel1995,
  author = {C. Kittel},
  title = {Introduction to Solid State Physics},
  publisher = {John Wiley \& Sons, Ltd.},
  edition = {8th},
  address = {New York},
  year = {2005}
}

@Book{Koch2001,
  author = {W. Koch and M.C. Holthausen},
  title = {A Chemist's Guide to Density Functional Theory},
  publisher = {Wiley},
  edition = {2nd},
  address = {Weinheim, Germany},
  year = {2001}
}

@Book{Engel2011,
  author = {E. Engel and R.M. Dreizler},
  title = {Density Functional Theory: An Advanced Course},
  publisher = {Springer-Verlag},
  address = {Berlin, Germany},
  year = {2011}
}

@Book{Hill1963,
  author = {T.L. Hill},
  title = {Thermodynamics of Small Systems},
  publisher = {W.A. Benjamin, Inc.},
  address = {New York, USA},
  year = {1963}
}

@Book{Taylor1997,
  author = {J.R. Taylor},
  title = {An Introduction to Error Analysis: The Study of Uncertainties in Physical Measurements},
  publisher = {University Science Books},
  edition = {2nd},
  address = {USA},
  year = {1997}
}
@Book{McQuarrie2000,
  author = {D.A. McQuarrie},
  title = {Statistical Mechanics},
  publisher = {University Science Books},
  address = {Mill Valley, California},
  year = {2000}
}

@Book{Israelachvili2011,
  author = {J.A. Israelachvili},
  title = {Intermolecular and Surface Forces},
  publisher = {Elsevier Inc.},
  edition = {3th},
  address = {Amsterdam, The Netherlands},
  year = {2011}
}

@Book{Tuckerman2010,
     author    = {M. Tuckerman},
     title     = {Statistical Mechanics: Theory and Molecular Simulations},
     publisher = {Oxford University Press},
     year      = {2010},
     address   = {New York}
}

@book{AllenTildesley1987,
     author    = {M.P. Allen and D.J. Tildesley},
     title     = {Computer Simulation of Liquids},
     publisher = {Clarendon Press},
     year      = {1987},
     address   = {Oxford}
}

@Book{Rapaport2004,
  author    =  {D.C. Rapaport},
  title     =  {The Art of Molecular Dynamics Simulation},
  publisher =  {Cambridge University Press},
  edition   =  {2nd},
  year      =  {2004},
  address   =  {Cambridge}
}

@Book{Yang2003,
  author    =  {R.T. Yang},
  title     =  {Adsorbents: Fundamentals and Applications},
  publisher =  {John Wiley\&Sons},
  year      =  {2003},
  address   =  {Hoboken, New Jersey}
}

@Book{Yang1987,
  author    =  {R.T. Yang},
  title     =  {Gas Separation by Adsorption Processes},
  publisher =  {Imperial College Press},
  year      =  {1987},
  address   =  {London}
}

@Book{FrenkelSmit2002,
  author =       {D. Frenkel and B. Smit},
  year =         {2002},
  publisher =    {Academic Press},
  address =      {London, UK},
  edition =      {2nd},
  title =        {Understanding Molecular Simulation},
}

@Book{Leach2001,
  author =       {A.R. Leach},
  title =        {Molecular Modelling: Principles and Applications},
  publisher =    {Prentice Hall},
  year =         {2001},
  edition =      {2nd},
  address =      {Longman, Essex, England},
}

@Book{Agarwal1998,
  author =       {B.K. Agarwal and M. Eisner},
  title =        {Statistical Mechanics},
  publisher =    {New Age International Ltd.},
  year =         {1998},
  edition =      {2nd},
  address =      {New Dehli, India},
}

@Article{Chen1999a,
  author = {B. Chen and J.I. Siepmann}, 
  title = {Transferable potentials for phase equilibria.\ 3.\ Explicit-hydrogen description of normal alkanes}, 
  journal = {J. Phys. Chem. B}, 
  volume = {103}, 
  number = {25}, 
  pages = {5370-5379}, 
  year = {1999}
}

@Article{Lubna2005,
  author = {N. Lubna and G. Kamath and J.J. Potoff and N. Rai and J.I. Siepmann}, 
  title = {Transferable potentials for phase equilibria.\ 8.\ United-atom description for thiols, sulfides, disulfides, and thiophene}, 
  journal = {J. Phys. Chem. B}, 
  volume = {109}, 
  number = {50}, 
  pages = {24100-24107}, 
  editor = {}, 
  publisher = {}, 
  year = {2005}
}

@Article{Turner2001,
  author = {C.H. Turner and J.K. Johnson and K.E. Gubbins}, 
  title = {Effect of confinement on chemical reaction equilibria: The reactions $N_2 + 3H_2 \leftrightarrow 2NH3$ and in carbon micropores},
  journal = {J. Chem. Phys.}, 
  volume = {114}, 
  number = {4}, 
  pages = {1851-1859}, 
  year = {2001}
}

@Article{Martin1998,
  author = {M.G. Martin and J.I. Siepmann}, 
  title = {Transferable potentials for phase equilibria.\ 1.\ United-atom description of n-alkanes}, 
  journal = {J. Phys. Chem. B}, 
  volume = {102}, 
  number = {14}, 
  pages = {2569-2577}, 
  year = {1998}
}

@Article{Martin1999,
  author = {M.G. Martin and J.I. Siepmann}, 
  title = {Novel configurational-bias {Monte Carlo} method for branched molecules. Transferable potentials for phase equilibria.\ 2.\ United-atom description of branched alkanes}, 
  journal = {J. Phys. Chem. B}, 
  volume = {103}, 
  number = {21}, 
  pages = {4508-4517}, 
  year = {1999}
}

@Article{Rai2007,
  author = {N. Rai and J.I. Siepmann}, 
  title = {Transferable potentials for phase equilibria. 9. explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds}, 
  journal = {J. Phys. Chem. B}, 
  volume = {111}, 
  number = {36}, 
  pages = {10790-10799}, 
  year = {2007}
}

@Article{Stubbs2004,
  author = {J.M. Stubbs and J.J. Potoff and J.I. Siepmann}, 
  title = {Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones, and aldehydes}, 
  journal = {J. Phys. Chem. B}, 
  volume = {108}, 
  number = {45}, 
  pages = {17596-17605}, 
  year = {2004}
}

@Article{Wick2000,
  author = {C.D. Wick and M.G. Martin and J.I. Siepmann}, 
  title = {Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes}, 
  journal = {J. Phys. Chem. B}, 
  volume = {104}, 
  number = {33}, 
  pages = {8008-8016}, 
  year = {2000}
}

@Article{Wick2005a,
  author = {C.D. Wick and J.M. Stubbs and N. Rai and J.I. Siepmann}, 
  title = {Transferable potentials for phase equilibria. 7. Primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine}, 
  journal = {J. Phys. Chem. B}, 
  volume = {109}, 
  number = {40}, 
  pages = {18974-18982}, 
  year = {2005}
}

@Article{Potoff2001,
  author = {J.J. Potoff and J.I. Siepmann}, 
  title = {Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen}, 
  journal = {AIChE J.}, 
  volume = {47}, 
  number = {7}, 
  pages = {1676-1682}, 
  year = {2001}
}

@Article{Zhu2009,
  author = {A.M. Zhu and X.B. Zhang and Q.L. Liu and Q.G. Zhang}, 
  title = {A Fully Flexible Potential Model for Carbon Dioxide}, 
  journal = {Chinese J. Chem. Eng.}, 
  volume = {17}, 
  number = {2}, 
  pages = {268-272}, 
  year = {2009}
}

@Article{Harris1995,
  author = {J.G. Harris and K.H. Yung},
  title = {Carbon dioxide’s liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model},
  journal = {J. Phys. Chem.}, 
  volume = {99}, 
  number = {31}, 
  pages = {12021-12024}, 
  year = {1995}
}

@Article{Zhang2005,
  author = {Z.G. Zhang and Z.H. Duan}, 
  title = {An optimized molecular potential for carbon dioxide}, 
  journal = {J. Chem. Phys.}, 
  volume = {122}, 
  number = {21}, 
  pages = {Artn. 214507}, 
  year = {2005}
}

@Article{Smit1995a,
  author = {B. Smit}, 
  title = {Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite}, 
  journal = {J. Phys. Chem.}, 
  volume = {99}, 
  number = {15}, 
  pages = {5597-5603}, 
  year = {1995}
}

@Article{Zeldowitsch1934,
  author = {J. Zeldowitsch},
  title = {Adsorption site energy distribution}, 
  journal = {URSS}, 
  volume = {1}, 
  number = {}, 
  pages = {961-973}, 
  year = {1934}
}

@Article{Walton2008,
  author = {K.S. Walton and A.R. Millward and D. Dubbeldam and H. Frost and J.J. Low and O.M. Yaghi and R.Q. Snurr}, 
  title = {Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks}, 
  journal = {J. Am. Chem. Soc.}, 
  volume = {130}, 
  number = {2}, 
  pages = {406-407}, 
  year = {2008}
}

@Article{IntroSelectivity,
  author =       {J.M. Thomas},
  volume =       {266},
  number =       {4},
  journal =      {Sci. Am.},
  pages =        {112-118},
  year =         {1992},
  title =        {Solid acid catalysts}
}

@Article{VoterReview,
  author =       {A.F. Voter and F. Montalenti and T.C. Germann},
  volume =       {32},
  number =       {},
  journal =      {Annu. Rev. Mater. Res.},
  pages =        {321-346},
  year =         {2002},
  title =        {Extended the Time Scale in Atomistic Simulation of Materials}
}

@inproceedings{Bennet1975, 
  author={C.H. Bennett},
  title={Exact defect calculations in model substances},
  booktitle={Diffusion in Solids: Recent Developments},
  year={1975},
  editor={A.S. Nowick and J.J. Burton},
  publisher={Academic Press},
  address={New York},
  pages={73-113}
}

@Article{Chandler1978,
  author =       {D. Chandler},
  journal =      {J.\ Chem.\ Phys.},
  volume =       {68},
  pages =        {2959},
  year =         {1978},
  title =        {Statistical mechanics of isomerization dynamics in liquids and the
                 transition state approximation}
}

@Article{RuizMonteroFrenkelBrey1996,
  author =       {M.J. Ruiz-Montero and D. Frenkel and J.J. Brey},
  journal =      {Mol. Phys.}, 
  volume =       {90},
  pages =        {925-941},
  year =         {1996},
  title =        {Efficient schemes to compute diffusive barrier crossing rates}
} 

@Article{BolhuisDellagoChandler1998,
  author =       {P.G. Bolhuis and C. Dellago and D. Chandler},
  journal =      {Faraday Discuss.},
  volume =       {110},
  pages =        {421-436},
  year =         {1998},
  title =        {Sampling ensembles of deterministic transition pathways}
}

@Article{ErpMoroniBolhuis2003,
  author =       {T.S. {van Erp} and D. Moroni and P.G. Bolhuis},
  journal =      {J. Chem. Phys.},
  volume =       {118},
  pages =        {7762-7774},
  year =         {2003},
  title =        {A novel path sampling method for the calculation of rate constants}
}


@Article{MoroniBolhuisErp2004,
  author =       {D. Moroni and P.G. Bolhuis and T.S. {van Erp}},
  journal =      {J. Chem. Phys.},
  volume =       {120},
  number =       {9},
  pages =        {4055-4065},
  year =         {2004},
  title =        {Rate constants for diffusive processes by partial path sampling}
}


@Article{Voter1997,
  author =       {A.F. Voter},
  journal =      {Phys. Rev. Lett.},
  volume =       {78},
  pages =        {3908-3911},
  year =         {1997},
  title =        {Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events}
}

@Article{Voter1998,
  author =       {A.F. Voter},
  journal =      {Phys. Rev. B},
  volume =       {57},
  pages =        {13985-13988},
  year =         {1998},
  title =        {Parallel Replica Method for Dynamics of Infrequent Events}
}

@Article{SorensenVoter2000,
  author =       {M.R. Sorensen and A.F. Voter},
  journal =      {J. Chem. Phys.},
  volume =       {112},
  pages =        {9599-9606},
  year =         {2000},
  title =        {Temperature-Accelerated Dynamics for Simulation of Infrequent Events}
}

@Article{HenkelmanJonsson2001,
  author =       {G. Henkelman and H. J\'onsson},
  journal =      {J. Chem. Phys.},
  volume =       {115},
  number =       {21},
  pages =        {9657-9666},
  year =         {2001},
  title =        {Long time scale kinetic {Monte Carlo} simulations without lattice approximation and predefined event table}
}


@Article{JuneBellTheodorou1991,
  author =       {R.L. June and A.T. Bell and D.N. Theodorou},
  volume =       {95},
  number =       {22},
  journal =      {J. Phys. Chem.},
  pages =        {8866-8878},
  year =         {1991},
  title =        {Transition-State Studies of Xenon and SF6 Diffusion in Silicate}
}

@Article{SnurrBellTheodorou1994a,
  author =       {R.Q. Snurr and A.T. Bell and D.N. Theodorou},
  volume =       {98},
  number =       {19},
  journal =      {J. Phys. Chem.},
  pages =        {5111-5119},
  year =         {1994},
  title =        {A Hierarchical Atomistic/Lattice Simulation Approach for the
                  Prediction of Adsorption Thermodynamics of Benzene in Silicalite}
}

@Article{SnurrBellTheodorou1994b,
  author =       {R.Q. Snurr and A.T. Bell and D.N. Theodorou},
  volume =       {98},
  number =       {46},
  journal =      {J. Phys. Chem.},
  pages =        {11948-11961},
  year =         {1994},
  title =        {Investigation of the Dynamics of Benzene in Silicate using Transition-State Theory}
}

@Article{MaginnBellTheodorou1996,
  author =       {E.J. Maginn and A.T. Bell and D.N. Theodorou},
  volume =       {100},
  number =       {17},
  journal =      {J. Phys. Chem.},
  pages =        {7155-7173},
  year =         {1996},
  title =        {Dynamics of Long n-Alkanes in Silicalite: a Hierarchical Simulation Approach}
}

@Article{JousseAuerbach1997,
  author =       {F. Jousse and S.M. Auerbach},
  volume =       {107}, 
  number =       {22},
  journal =      {J. Chem. Phys.},
  pages =        {9629-9639},
  year =         {1997},
  title =        {Activated diffusion of benzene in NaY zeolite: Rate constants from
                  transition state theory with dynamical corrections}
}

@Article{GhoraiYashonathLynden-Bell,
  author =       {P.Kr. Ghorai and S. Yashonath and R.M. Lynden-Bell},
  volume =       {100},
  number =       {5},
  journal =      {Mol. Phys.},
  pages =        {641-647},
  year =         {2002},
  title =        {Estimation of Slow Diffusion Rates in Confined Systems: CCl$_4$ in Zeolite NaA}
}

@Article{SchuringAuerbachFritzscheHaberlandt2002,
  author =       {A. Sch\"uring and S.M. Auerbach and S. Fritzsche and R. Haberlandt},
  volume =       {116},
  number =       {24},
  journal =      {J. Chem. Phys.},
  pages =        {10890-10894},
  year =         {2002},
  title =        {On Entropic Barriers for Diffusion in Zeolites: A Molecular Dynamics Study}
}

@inproceedings{SchuringAuerbachFritzscheHaberlandt2004,
  author =       {A. Sch\"uring and S.M. Auerbach and S. Fritzsche and R. Haberlandt},
  organization =      {Proceedings of the 14th International Zeolite Conference},
  editor = {E. van Steen and L. Callanan and M. Claeys},
  pages =        {2110-2117},
  year =         {2004},
  title =        {Random Walk Treatment of Dumb-Bell molecules in an {LTA} Zeolite and in Chabazite},
  publisher = {Elsevier},
  address = {Cape Town}
}


@Article{DubbeldamCaleroMaesenSmit2003,
  author =       {D. Dubbeldam and S. Calero and T.L.M. Maesen and B. Smit},
  volume =       {90},
  number =       {24},
  journal =      {Phys. Rev. Lett.},
  pages =        {245901},
  year =         {2003},
  title =        {Incommensurate Diffusion in Confined Systems}
}

@Article{DubbeldamSmit2003,
  author =       {D. Dubbeldam and B. Smit},
  volume =       {107},
  number =       {44},
  journal =      {J. Phys. Chem. B},
  pages =        {12138-12152},
  year =         {2003},
  title =        {Computer simulation of incommensurate diffusion in zeolites: Understanding window effects}
}

@Article{TuncaFord1999,
  author =       {C. Tunca and D.M. Ford},
  volume =       {111},
  number =       {6},
  journal =      {J. Chem. Phys.},
  pages =        {2751-2760},
  year =         {1999},
  title =        {A transition-state theory approach to adsorbate dynamics at arbitrary loadings}
}

@Article{TuncaFord2002,
  author =       {C. Tunca and D.M. Ford},
  volume =       {106},
  number =       {42},
  journal =      {J. Phys. Chem. B},
  pages =        {10982-10990},
  year =         {2002},
  title =        {Modeling cage-to-cage dynamics of adsorbates at arbitrary loadings with
                  dynamically corrected transition-state theory}
}

@Article{TuncaFord2003,
  author =       {C. Tunca and D.M. Ford},
  volume =       {58},
  number =       {15},
  journal =      {Chem. Eng. Sci.},
  pages =        {3373-3383},
  year =         {2003},
  title =        {A hierarchical approach to the molecular modeling of diffusion and
                  adsorption at nonzero loading in microporous materials}
}

@Article{AuerbachReview2000,
  author =       {S.M. Auerbach},
  volume =       {19},
  number =       {2},
  journal =      {Int. Rev. Phys. Chem.},
  pages =        {155-198},
  year =         {2000},
  title =        {Theory and simulation of jump dynamics, diffusion and phase equilibrium in nanopores}
}

@inproceedings{AuerbachReview2002,
  author={S.M. Auerbach and F. Jousse and D.P. Vercauteren},
  title={Dynamics of Sorbed Molecules in Zeolites},
  booktitle={Computer Modelling of Microporous and Mesoporous Materials},
  year={2002},
  editor={C.R.A. Catlow and R.A. {van Santen} and B. Smit},
  publisher={Academic Press},
  address={London},
  pages={}
}

@inproceedings{AuerbachReview2004a,
  author={H. Ramanan and S.M. Auerbach},
  title={Modeling Jump Diffusion in Zeolites: I. Principles and Methods},
  booktitle={NATO-ASI Series C: Fluid Transport in Nanopores},
  year={2004},
  editor={J. Fraissard and W.C. Conner},
  publisher={Kluwer Academic Publishers},
  address={Dordrecht, The Netherlands},
  pages={}
}

@inproceedings{AuerbachReview2004b,
  author={H. Ramanan and S.M. Auerbach},
  title={Modeling Jump Diffusion in Zeolites: II. Applications},
  booktitle={NATO-ASI Series C: Fluid Transport in Nanopores},
  year={2004},
  editor={J. Fraissard and W.C. Conner},
  publisher={Kluwer Academic Publishers},
  address={Dordrecht, The Netherlands},
  pages={}
}

@inproceedings{KrishnaReview2004,
  author={R. Krishna},
  title={The {Maxwell-Stefan} Formulation of Diffusion in Zeolites},
  booktitle={NATO-ASI Series C: Fluid Transport in Nanopores},
  year={2004},
  editor={J. Fraissard and W.C. Conner},
  publisher={Kluwer Academic Publishers},
  address={Dordrecht, The Netherlands},
  pages={}
}

@inproceedings{KargerVasenkovAuerbach2003,
  author={J. K\"arger and S. Vasenkov and S.M. Auerbach},
  title={Diffusion in Zeolites},
  booktitle={Handbook of Zeolite Science and Technology},
  year={2003},
  editor={S.M. Auerbach and K.A. Carrado and P.K. Dutta},
  publisher={Marcel Dekker, Inc.},
  address={New York},
  pages={341-422}
}

@Article{Karger2003,
  author =       {J. K\"arger},
  volume =       {9},
  number =       {1},
  journal =      {Adsorption},
  pages =        {29-35},
  year =         {2003},
  title =        {Measurement of diffusion in zeolites - A never ending challenge?}
}

@Article{BeerdsenSmitDubbeldam2004,
  author =       {E. Beerdsen and B. Smit and D. Dubbeldam},
  volume =       {93},
  number =       {24},
  journal =      {Phys. Rev. Lett.},
  pages =        {248301},
  year =         {2004},
  title =        {Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems}
}

@Article{RyckaertBellemans1978,
  author =       {J.P. Ryckaert and A. Bellemans},
  volume =       {66},
  journal =      {Faraday Discuss.},
  pages =        {95-106}, 
  year =         {1978},
  title =        {Molecular dynamics of liquid alkanes}
}

@Article{MacedoniaMaginn1999,
  author =       {M.D. Macedonia and E.J. Maginn},
  volume =       {96},
  journal =      {Mol. Phys.},
  pages =        {1375-1390},
  year =         {1999},
  title =        {A biased grand canonical {Monte Carlo} method for simulating adsorption
                  using all-atom and branched united atom models}
}

@Article{VlugtSchenk2002,
  author =       {T.J.H. Vlugt and M. Schenk},
  volume =       {106},
  journal =      {J. Phys. Chem. B},
  pages =        {12757-12763},
  year =         {2002},
  title =        {Influence of Framework Flexibility on the Adsorption Properties of Hydrocarbons in the Zeolite Silicalite}
}


@Article{SmitMaesen1995,
  author =       {B. Smit and T.L.M. Maesen}, 
  volume =       {374},
  number =       {6517},
  journal =      {Nature},
  pages =        {42-44},
  year =         {1995},
  title =        {Commensurate Freezing of Alkanes in the Channels of a Zeolite}
}

@Article{SmitSiepman1994,
  author =       {B. Smit and J.I. Siepmann},
  volume =       {98},
  number =       {34},
  journal =      {J. Phys. Chem.},
  pages =        {8442-8452},
  year =         {1994},
  title =        {Computer Simulations of the Energetics and Siting of $n$-Alkanes in Zeolites}
}

@Article{DubbeldamCaleroVlugtKrishnaMaesenBeerdsenSmit2004,
  author =       {D. Dubbeldam and S. Calero and T.J.H. Vlugt and R. Krishna and 
                  T.L.M. Maesen and E. Beerdsen and B. Smit},
  volume =       {93},
  journal =      {Phys. Rev. Lett.},
  pages =        {088302-1},
  year =         {2004},
  title =        {Force Field Parametrization through Fitting on Inflection Points in Isotherms}
} 

@Article{DubbeldamCaleroVlugtKrishnaMaesenSmit2004,
  author =       {D. Dubbeldam and S. Calero and T. J. H. Vlugt and R. Krishna 
                  and T. L. M. Maesen and B. Smit},
  volume =       {108}, 
  journal =      {J. Phys. Chem. B},
  pages =        {12301-12313},
  year =         {2004},
  title =        {United Atom Force Field for Alkanes in Nanoporous Materials}
} 

@Article{VlugtKrishnaSmit1999,
  author =       {T.J.H. Vlugt and R. Krishna and B. Smit},
  volume =       {103},
  journal =      {J. Phys. Chem. B},
  pages =        {1102-1118},
  year =         {1999},
  title =        {Molecular simulations of adsorption isotherms for linear and branched alkanes
                  and their mixtures in silicalite},
}

@article{MartynaTuckermanTobiasKlein1996,
  author  = {G.J. Martyna and M. Tuckerman and D.J. Tobias and M.L. Klein},
  journal = {Mol. Phys.},
  volume  = {87},
  pages   = {1117-1157},
  year    = {1996},
  title   = {Explicit reversible integrators for extended systems dynamics}
}

% LTL
@article{BarrerVilliger1969,
  author  = {R.M. Barrer and H. Villiger},
  journal = {Z.\ Kristallogr.},
  volume  = {128},
  pages   = {352-370},
  year    = {1969},
  title   = {}
}

% LTA
@article{PluthSmith1980,
  author  = {J.J. Pluth and J.V. Smith},
  journal = {J. Am. Chem. Soc.},
  volume  = {102},
  pages   = {4707-4708},
  year    = {1980},
  title   = {}
}

% SAS
@article{PatinecWrightLightfootAitkenCox1999,
  author  = {V. Patinec and P.A. Wright and P. Lightfoot and R.A. Aitken and P.A. Cox},
  journal = {J.\ Chem.\ Soc., Dalton Trans.},
  volume  = {22},
  pages   = {3909-3911},
  year    = {1999},
  title   = {}
}

% TON
@article{Marler1987,
  author  = {B. Marler},
  journal = {Zeolites},
  volume  = {7},
  pages   = {393-397},
  year    = {1987},
  title   = {}
}

% AFI
@article{QiuPangKesslerGuth1989,
  author  = {S. Qiu and W. Pang and H. Kessler and J.L. Guth},
  journal = {Zeolites},
  volume  = {9},
  pages   = {440-444},
  year    = {1989},
  title   = {}
}

@article{AlaNissilaFerrandoYing2002,
  author  = {T. Ala-Nissila and R. Ferrando and S.C. Ying},
  journal = {Advances in Physics},
  volume  = {51},
  number  = {3},
  pages   = {949-1078},
  year    = {2002},
  title   = {Collective and Single Particle Diffusion on Surfaces}
}

@article{VattulainenYingAlaNissilaMerikoski1999,
  author  = {I. Vattulainen and S.C. Ying and T. Ala-Nissila and J. Merikoski},
  journal = {Phys. Rev. B},
  volume  = {59},
  number  = {11},
  pages   = {7697-7707},
  year    = {1999},
  title   = {Memory Effects and Coverage Dependence of Surface Diffusion in
             a Model Adsorption System}
}

@article{TepperBriels2002,
  author  = {H.L. Tepper and W.J. Briels},
  journal = {J.\ Chem.\ Phys.},
  volume  = {116},
  number  = {21},
  pages   = {9464-9474},
  year    = {2002},
  title   = {Comments on the Use of the Einstein Equation for Transport Diffusion:
             Application to ARgon in AlPO$_4$-5}
}

@article{HoogenboomTepperVegtBriels2000,
  author  = {J.P. Hoogenboom and H.L. Tepper and N.F.A. {van der Vegt} and W.J. Briels},
  journal = {J.\ Chem.\ Phys.},
  volume  = {113},
  number  = {16},
  pages   = {6875-6881},
  year    = {2000},
  title   = {Transport diffusion of argon in AlPO4-5 from equilibrium molecular dynamics simulations}
}

@article{GuptaNivarthiKefferMcCormickDavis1996,
  author  = {V. Gupta and S.S. Nivarthi and D. Keffer and A.V. McCormick and H.T. Davis},
  journal = {Science},
  volume  = {274},
  number  = {5285},
  pages   = {164-164},
  year    = {1996},
  title   = {Evidence of single-file diffusion in zeolites}
}

@article{VoterDoll1985,
  author  = {A.F. Voter and J.D. Doll},
  journal = {J.\ Chem.\ Phys.},
  volume  = {82},
  number  = {1},
  pages   = {80-92},
  year    = {1985},
  title   = {Dynamical corrections to transition state theory for multistate systems: surface
             self-diffusion in the rare-event regime}
}

@article{CohenVoter1989,
  author  = {J.M. Cohen and A.F. Voter},
  journal = {J.\ Chem.\ Phys.},
  volume  = {91},
  number  = {8},
  pages   = {5082-5086},
  year    = {1989},
  title   = {Self-diffusion on the Lennard-Jones fcc(111) surface: Effects of temperature
             on dynamical corrections}
}

@Article{BeerdsenSmitCalero,
  author =       {E. Beerdsen and B. Smit and S. Calero},
  volume =       {106},
  journal =      {J. Phys. Chem. B},
  pages =        {10659-10667},
  year =         {2002},
  title =        {The influence of non-framework sodium cations on the adsorption of 
                  alkanes in MFI- and MOR-type zeolites}
}

@article{CaleroDubbeldam2004,
  author  = {S. Calero and D. Dubbeldam and R. Krishna and B. Smit and T.J.H. Vlugt and
             J.F.M. Denayer and J.A. Martens and T.L.M. Maesen},
  journal = {J. Am. Chem. Soc.},
  volume  = {126},
  number  = {36},
  pages   = {11377-11386},
  year    = {2004},
  title   = {Understanding the Role of Sodium during Adsorption: A Force Field for
            Alkanes in Sodium-Exchanged Faujasites}
}

@article{FritzscheWolfsbergHaberlandtDemontisSuffrittiTilocca1998,
  author  = {S. Fritzsche and M. Wolfsberg and R. Haberlandt and P. Demontis and
             G.B. Suffritti and A. Tilocca},
  journal = {Chem. Phys. Lett.},
  volume  = {296},
  number  = {},
  pages   = {253-258},
  year    = {1998},
  title   = {About the influence of lattice vibrations on the diffusion of methane
             in a cation-free LTA zeolite}
}

@article{BeerdsenDubbeldamSmit2005,
  author  = {E. Beerdsen and D. Dubbeldam and B. Smit},
  journal = {Phys. Rev. Lett.},
  volume  = {95},
  number  = {16},
  pages   = {art.\ no.\ 164505},
  year    = {2005},
  title   = {Molecular understanding of diffusion in confinement}
}

@article{WhiteGoldmanGray2000,
  author  = {G.W.N. White and S. Goldman and C.G. Gray},
  journal = {Mol. Phys.},
  volume  = {98},
  number  = {22},
  pages   = {1871-1885},
  year    = {2000},
  title   = {Test of rate theory transmission coefficient algorithms. An application to ion channels}
}

@article{GoryainovBelitsky1995,
  author  = {S.V. Goryainov and I.A. Belitsky},
  journal = {Phys. Chem. Miner.},
  volume  = {22},
  number  = {7},
  pages   = {433-452},
  year    = {1995},
  title   = {Raman-Spectroscopy of water tracer diffusion in Zeolite Single Crystals}
}

@article{DemontisSuffrittiQuartieriFoisGamba1987,
  author  = {P. Demontis and G.B. Suffritti and S. Quartieri and E.S. Fois and A. Gamba},
  journal = {Zeolites},
  volume  = {7},
  number  = {6},
  pages   = {522-527},
  year    = {1987},
  title   = {Molecular Dynamics Studies on Zeolites\ 2.\ A Simple-model for Silicates Applied to Anhydrous
             Natrolite}
}

@article{DemontisSuffrittiQuartieriFoisGamba1988,
  author  = {P. Demontis and G.B. Suffritti and S. Quartieri and E.S. Fois and A. Gamba},
  journal = {J. Phys. Chem.},
  volume  = {92},
  number  = {4},
  pages   = {867871},
  year    = {1988},
  title   = {Molecular Dynamics on Zeolites\ 3.\ Dehydrated Zeolite-A}
}

@article{ChongJobicPlazanetSholl2005,
  author  = {S. Chong and H. Jobic and M. Plazanet and D.S. Sholl},
  journal = {Chem. Phys. Lett.},
  volume  = {408},
  number  = {1-3},
  pages   = {157-161},
  year    = {2005},
  title   = {Concentration Dependence of Transport Diffusion of Ethane in Silicalite:
             A Comparison Between Neutron Scattering Experiments and Atomically-Detailed
             Simulations}
}

@Article{JobicKargerBee1999,
  author =       {H. Jobic and J. Karger and M. Bee},
  volume =       {82},
  number =       {21},
  journal =      {Phys. Rev. Lett.},
  pages =        {4260-4263},
  year =         {1999},
  title =        {Simultaneous measurement of self- and transport diffusivities in zeolites}
}


@book{Flory1969,
     author    = {P.J. Flory},
     title     = {Statistical Mechanics of Chain Molecules},
     publisher = {Interscience, Wiley},
     pages = {16-17},
     year      =  {1969},
     address   = {New York}
}

@article{KremerGrest1990,
  author  = {K. Kremer and G.S. Grest},
  journal = {J.\ Chem.\ Phys.},
  volume  = {92},
  number  = {8},
  pages   = {5057-5086},
  year    = {1990},
  title   = {Dynamics of Entangled Linear Polymer Melts - A Molecular-Dynamics Simulation}
}

@article{LiuTuckerman2000,
  author  = {Y. Liu and M.E. Tuckerman},
  journal = {J.\ Chem.\ Phys.},
  volume  = {112},
  number  = {4},
  pages   = {1685-1700},
  year    = {2000},
  title   = {Generalized Gaussian Moment Thermostatting: A New Continuous Dynamical Approach to the Canonical Ensemble}
}

@article{ForesterSmith1997,
  author  = {T.R. Forester and W. Smith},
  journal = {J. Chem. Soc. Faraday Trans.},
  volume  = {93},
  number  = {17},
  pages   = {3249-3257},
  year    = {1997},
  title   = {Bluemoon simulations of benzene in silicalite-1 - Prediction of free energies and diffusion coefficients}
}

@article{MosellSchrimpfBrickmann1997A,
  author  = {T. Mosell and G. Schrimpf and J. Brickmann},
  journal = {J. Phys. Chem. B},
  volume  = {101},
  number  = {46},
  pages   = {9476-9484},
  year    = {1997},
  title   = {Diffusion of aromatic molecules in zeolite NaY\ .1.\ Constrained reaction coordinate dynamics}
}

@article{MosellSchrimpfBrickmann1997B,
  author  = {T. Mosell and G. Schrimpf and J. Brickmann},
  journal = {J. Phys. Chem. B},
  volume  = {101},
  number  = {46},
  pages   = {9485-9494},
  year    = {1997},
  title   = {Diffusion of aromatic molecules in zeolite NaY\ .2.\ Dynamical corrections}
}

@article{SchenkCaleroMaesenBenthemVerbeekSmit2002,
  author  = {M. Schenk and S. Calero and T.L.M. Maesen, L.L. {van Benthem} and M.G. Verbeek and B. Smit},
  journal = {Angew. Chem. Int. Ed.},
  volume  = {41},
  number  = {},
  pages   = {2500-2502},
  year    = {2002},
  title   = {Understanding Zeolite Catalysis: Inverse Shape Selectivity Revised}
}

@article{GuptaSnurr2005,
  author  = {A. Gupta and R.Q. Snurr},
  journal = {J. Phys. Chem. B},
  volume  = {109},
  number  = {5},
  pages   = {1822-1833},
  year    = {2005},
  title   = {A study of pore blockage in silicalite zeolite using free energy perturbation calculations}
}

@article{TuncaFord2004,
  author  = {C. Tunca and D.M. Ford},
  journal = {J.\ Chem.\ Phys.},
  volume  = {120},
  number  = {22},
  pages   = {10763-10767},
  year    = {2004},
  title   = {Coarse-grained nonequilibrium approach to the molecular modeling of permeation through microporous membranes}
}

@article{SarkisovDurenSnurr2004,
  author  = {L. Sarkisov and T. D\"uren and R.Q. Snurr},
  journal = {Mol. Phys.},
  volume  = {102},
  number  = {2},
  pages   = {211-221},
  year    = {2004},
  title   = {Molecular modelling of adsorption in novel nanoporous metal-organic materials}
}

@article{Skoulidas2004,
  author  = {A.I. Skoulidas},
  journal = {J. Am. Chem. Soc.},
  volume  = {126},
  number  = {5},
  pages   = {1356-1357},
  year    = {2004},
  title   = {Molecular dynamics simulations of gas diffusion in metal-organic frameworks: Argon in CuBTC}
}

@article{SkoulidasSholl2005,
  author  = {A.I. Skoulidas and D.S. Sholl},
  journal = {J. Phys. Chem. B},
  volume  = {109},
  number  = {},
  pages   = {15760-15768},
  year    = {2005},
  title   = {Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular
             dynamics simulation}
}

@article{YangZhong2005,
  author  = {Q.Y. Yang and C.L. Zhong},
  journal = {J. Phys. Chem. B},
  volume  = {109},
  number  = {24},
  pages   = {11862-11864},
  year    = {2005},
  title   = {Molecular simulation of adsorption and diffusion of hydrogen in metal-organic frameworks}
}

@article{YangZhong2006,
  author  = {Q.Y. Yang and C.L. Zhong},
  journal = {J. Phys. Chem. B},
  volume  = {110},
  number  = {110},
  pages   = {17776-17783},
  year    = {2006},
  title   = {Molecular Simulation of Carbon Dioxide/Methane/Hydrogen Mixture Adsorption in Metal-Organic Frameworks}
}


@article{Stallmach2006,
  author  = {F. Stallmach and S. Gr\"oger and V. K\"unzel  and J. K\"arger and O.M. Yaghi and M. Hesse and U. M\"uller},
  journal = {Angew. Chem. Int. Ed.},
  volume  = {45},
  number  = {13},
  pages   = {2123-2126},
  year    = {2006},
  title   = {{NMR} studies on the diffusion of hydrocarbons on the metal-organic framework material {MOF-5}}
}

@article{MulderDingemansWagemakerKearley2005,
  author  = {F.M. Mulder and T.J. Dingemans and M. Wagemaker and G.J. Kearley},
  journal = {Chem. Phys.},
  volume  = {317},
  number  = {2-3},
  pages   = {113-118},
  year    = {2005},
  title   = {Modelling of hydrogen adsorption in the metal organic framework {MOF-5}}
}

@Article{BeerdsenDubbeldamSmit2006,
  author =       {E. Beerdsen and D. Dubbeldam and B. Smit},
  journal =      {Phys. Rev. Lett.},
  volume =       {96},
  number =       {4},
  pages =        {art.\ no.\ 044501},
  year =         {2006},
  title =        {Understanding diffusion in nanoporous materials}
}

@Article{DubbeldamBeerdsenCaleroSmit2006,
  author =       {D. Dubbeldam and E. Beerdsen and S. Calero and B. Smit},
  journal =      {J. Phys. Chem. B},
  volume =       {110},
  number =       {7},
  pages =        {3164-3172},
  year =         {2006},
  title =        {Dynamically Corrected Transition State Theory Calculations of Self-Diffusion
                  in Anisotropic Nanoporous Materials}
}

@article{DubbeldamBeerdsenVlugtSmit2005,
  author  = {D. Dubbeldam and E. Beerdsen and T.J.H. Vlugt and B. Smit},
  journal = {J.\ Chem.\ Phys.},
  volume  = {122},
  number  = {},
  pages   = {224712},
  year    = {2005},
  title   = {Molecular simulation of loading-dependent diffusion in nanoporous materials using extended
             dynamically corrected transition state theory}
}


@Article{DubbeldamBeerdsenCaleroSmit2005,
  author =       {D. Dubbeldam and E. Beerdsen and S. Calero and B. Smit},
  journal =      PNAS,
  volume =       {102},
  number =       {35},
  pages =        {12317-12320},
  year =         {2005},
  title =        {Molecular Path Control in Zeolite Membranes}
}

@Article{Gorring1973,
  author =       {R.L. Gorring},
  journal =      JC,
  volume =       {31},
  year =         {1973},
  pages  =       {13-26},
  title =        {Diffusion of normal paraffins in zeolite T Occurrence of a window effect}
}

@Article{YooTsekovSmirniotus2003,
  author =       {K. Yoo and R. Tsekov and P.G. Smirniotus},
  journal =      {J. Phys. Chem. B},
  volume =       {7},
  number =       {49},
  year =         {2003},
  pages  =       {13593-13596},
  title =        {Experimental proof for resonant diffusion of normal alkanes in LTL and ZSM-12 zeolites}
}

@Article{JobicWindowEffect2004,
  author =       {H. Jobic and A. M\'ethivier and G. Ehlers and B. Farago and W. Haeussler},
  volume =       {43},
  number =       {3},
  journal =      {Angew. Chem. Int. Ed.},
  pages =        {364-366},
  year =         {2004},
  title =        {Accelerated Diffusion of Long-Chain Alkanes between Nanosized Cavities}
}

@Article{DubbeldamCaleroMaesenSmit2003b,
  author =       {D. Dubbeldam and S. Calero and T.L.M. Maesen and B. Smit},
  volume =       {42},
  number =       {31},
  journal =      {Angew. Chem. Int. Ed.},
  pages =        {3624-3626},
  year =         {2003},
  title =        {Understanding the window effect in zeolite catalysis}
}

@Article{Chen1969,
  author =       {N.Y. Chen and S.J. Lucki and E.B. Mower},
  journal =      JC,
  volume =       {13},
  year =         {1969},
  pages =        {329-332},
  title =        {Cage effect on product distribution from cracking over crystalline alumnosilicate zeolites}
}

@Article{Cavalcante1991,
  author =       {C.L. {Cavalcante Jr} and M. Ei\'c and D.M. Ruthven and M.L. Occelli},
  journal =      Z,
  volume =       {15},
  pages=         {293-307},
  year =         {1995},
  title =        {Diffusion of $n$-paraffins in offrerite-erionite type zeolites}
}

@Article{Magalhaes1996,
  author =       {F.D. Magalh{\~a}es and R.L. Laurence and W.C. Conner},
  journal =      JA,
  volume =       {42-86},
  pages=         {68},
  year =         {1996},
  title =        {Transport of $n$-paraffins in zeolite T}
}

@Book{Weitkamp,
  author =       {J. Weitkamp and S. Ernst and L. Puppe},
  editor =       {J. Weitkamp and  L. Puppe},
  year =         {1999},
  pages =        {326-376},
  publisher =    {Springer},
  address =      {Berlin},
  title =        {Catalysis and Zeolites},
}

@Book{Book:Martens,
  author =   {J.A. Martens and P.A. Jacobs},
  editor =   {E.G. Derouane and F. Lemos and C. Naccache and F. {Ram\~ao-Ribeiro}},
  volume =   {36},
  title  =   {Zeolite Microporous Solids: Synthesis, Structure, and Reactivity},
  pages =    {511-529},
  year =     {1992},
  publisher =    {Kluwer},
  address =      {Amsterdam}
}

@Article{KontorowaFrenkel,
  author =       {T. Kontorowa and Y.I. Frenkel},
  volume =       {8},
  journal =      {Zh. Eksp. Teor. Fiz.},
  pages =        {89,1340},
  year =         {1938a,b},
  title =        {}
}

@Article{FrenkelKontorowa,
  author =       {Y.I. Frenkel and T. Kontorowa},
  volume =       {13},
  journal =      {Phys. Z. Sowietunion},
  pages =        {1},
  year =         {1938},
  title =        {}
}

@Article{FrenkelKontorowaOverview,
  author =       {O.M. Braun and Y. Kivshar},
  volume =       {306},
  journal =      {Phys. Rep.},
  pages =        {1-108},
  year =         {1998},
  title =        {Nonlinear dynamics of the Frenkel-Kontorova model}
}

@Article{NitscheWei1991,
  author =       {J.M. Nitsche and J. Wei},
  journal =      JA,
  volume =       {37},
  pages =        {661-670},
  year =         {1991},
  title =        {Window effects in Zeolite Diffusion and Brownian Motion over potential Barriers}
}

@Article{DerouaneAndreLucas1988,
  author =       {E.G. Derouane and J.M. Andre and A.A. Lucas},
  volume =       {110},
  number =       {},
  journal =      JC,
  pages =        {58-73},
  year =         {1988},
  title =        {Surface Curvature Effects in Physisorption and Catalysis by Microporous Solids and Molecular Sieves}
}

@Article{GuptaNivarthiMcCormickDavis1995,
  author =       {V. Gupta and S. S. Nivarthi and A.V. McCormick and H.T. Davis},
  journal =      {Chem. Phys. Lett.},
  volume =       {247},
  number =       {},
  year =         {1995},
  pages  =       {596-600},
  title =        {NMR Studies of Single-File Diffusion in Unidimensional Channel Zeolites}
}

@Article{GhoraiYashonathDemontisSuffritti2003,
  author =       {P.K. Ghorai and  S. Yashonath and P. Demontis and G.B. Suffritti},
  journal =      {J. Am. Chem. Soc.},
  volume =       {125},
  number =       {23},
  year =         {2003},
  pages  =       {7116-7123},
  title =        {Diffusion anomaly as a function of molecular length of linear molecules: Levitation effect}
}

@Article{Kukla1996,
  author =       {V. Kukla and J. Kornatowski and D. Demuth and I. Girnus and H. Pfeifer and
                  L.V.C. Rees and S. Schunk and  K.K. Unger and J. K\"arger},
  journal =      {Science},
  volume =       {272},
  number =       {5262},
  year =         {1996},
  pages  =       {702-704},
  title =        {NMR Studies of Single-File Diffusion in Unidimensional Channel Zeolites}
}

@Article{Jobic1997,
  author =       {H. Jobic and K. Hahn and J. K\"arger and M. Bee and A. Tuel and M. Noack and I. Girnus and G.J. Kearley},
  journal =      {J. Phys. Chem. B},
  volume =       {101},
  number =       {30},
  year =         {1997},
  pages  =       {5834-5841},
  title =        {Unidirectional and single-file diffusion of molecules in one-dimensional channel systems. A quasi-elastic neutron scattering study}
}

@Article{HahnKargerKukla1996,
  author =       {K. Hahn and J. K\"arger and V. Kukla},
  journal =      {Phys. Rev. Lett.},
  volume =       {76},
  number =       {15},
  year =         {1996},
  pages  =       {2762-2765},
  title =        {Single-File Diffusion Observation}
}

@Article{ClarkYeSnurr2000,
  author =       {L.A. Clark and G.T. Ye and R.Q. Snurr},
  volume =       {84},
  number =       {13},
  journal =      {Phys. Rev. Lett.},
  pages =        {2893-2896},
  year =         {2000},
  title =        {Molecular Traffic Control in a Nonoscale System}
}

@Article{DerouaneGabelica1980,
  author =       {E.G. Derouane and Z. Gabelica},
  volume =       {65},
  number =       {2},
  journal =      {J. Catal.},
  pages =        {486-489},
  year =         {1980},
  title =        {A Novel Effect of Shape Selectivity - Molecular Traffic Control in Zeolite ZSM-5}
}

@BOOK{Book:KargerRuthven,
   author = {J. K\"arger and D. M. Ruthven},
   title  = {Diffusion in Zeolites and Other Microporous Solids},
   publisher = {John Wiley \& Sons, Inc.},
   address = {New York},
   year = {1992}
}

@Article{BrauerBrzankKarger2003,
  author =       {P. Br\"auer and A. Brzank and J. K\"arger},
  volume =       {107},
  number =       {},
  journal =      {J. Phys. Chem. B},
  pages =        {1821-1831},
  year =         {2003},
  title =        {Adsorption and Reaction in Single-File Networks}
}

@Article{NeugebauerBrauerKarger2000,
  author =       {N. Neugebauer and P. Br\"auer and J. K\"arger},
  volume =       {194},
  number =       {},
  journal =      {J. of Catal.},
  pages =        {1-3},
  year =         {2000},
  title =        {Reactivity Enhancement by Molecular Traffic Control}
}

@Article{BrauerNeugebauerKarger2001,
  author =       {P. Br\"auer and N. Neugebauer and J. K\"arger},
  volume =       {187-188},
  number =       {},
  journal =      {Coll. and Surf.},
  pages =        {459-467},
  year =         {2001},
  title =        {A simple jump model for describing the molecular traffic control effect}
}

@Article{YashonathSantikary1994,
  author =       {S. Yashonath and P. Santikary},
  volume =       {98},
  number =       {25},
  journal =      {J. Phys. Chem.},
  pages =        {6368-6376},
  year =         {1994},
  title =        {Diffusion of sorbates in zeolite Y and zeolite A -- novel dependence on sorbate size and strength
                  of sorbate-zeolite interaction}
}

@Article{RajappaYashonath1999,
  author =       {C. Rajappa and S. Yashonath},
  volume =       {110},
  number =       {12},
  journal =      {J.\ Chem.\ Phys.},
  pages =        {5960-5968},
  year =         {1999},
  title =        {Levitation effect and its relationship with the underlying potential energy landscape}
}

@Article{GhoraiYashonath2005,
  author =       {P.K. Ghorai and S. Yashonath},
  volume =       {402},
  number =       {1-3},
  journal =      {Chem. Phys. Lett.},
  pages =        {222-226},
  year =         {2005},
  title =        {Classification of the third regime in the size dependence of self diffusivity in levitation effect}
}

@Article{KamalaAyappaYashonath2005,
  author =       {C. R. Kamala and K. G. Ayappa and S. Yashonath},
  volume =       {109},
  number =       {47},
  journal =      {J. Phys. Chem. B},
  pages =        {22092-22095},
  year =         {2005},
  title =        {Large distinct diffusivity in binary mixtures confined to zeolite NaY}
}

@Article{RunnebaumMaginn1997,
  author =       {R. C. Runnebaum and E. J. Maginn},
  volume =       {101},
  number =       {},
  journal =      {J. Phys. Chem. B},
  pages =        {6394-6408},
  year =         {1997},
  title =        {Resonant Diffusion of Normal Alkanes in Zeolites: Effect of the Zeolite Structure and Alkane molecule vibrations}
}

@Article{MFI_window_effect,
  author =       {O. Talu and M.S. Sun and D.B. Shah},
  volume =       {44},
  number =       {3},
  journal =      JA,
  pages =        {681-694},
  year =         {1998},
  title =        {Diffusivities of $n$ Alkanes in Silicalite by Steady-State Single-Crystal Membrane Technique}
}

@Article{Ruckenstein1976,
  author =       {E. Ruckenstein and P.S. Lee},
  journal =      PLA,
  volume =       {56},
  year =         {1976},
  pages =        {423-424},
  title =        {Resonant Diffusion}
}

@Article{TsekovEvstatieva2005,
  author =       {R. Tsekov and E. Evstatieva},
  journal =      {Adv. Coll. Interf. Surf.},
  volume =       {114},
  year =         {2005},
  pages =        {159-164},
  title =        {Resonant diffusion on modulated surfaces}
}

@Article{TsekovSmirniotis1998,
  author =       {R. Tsekov and P.G. Smirniotis},
  journal =      {J. Phys. Chem. B},
  volume =       {102},
  number =       {47},
  year =         {1998},
  pages =        {9385-9391},
  title =        {Resonant diffusion of normal alkanes in zeolites: Effect of the zeolite structure and alkane molecule vibrations}
}

@Article{KrishnaBatenDubbeldam2004,
  author =       {R. Krishna and J.M. {van Baten} and D. Dubbeldam},
  journal =      {J. Phys. Chem. B},
  volume =       {108},
  number =       {39},
  year =         {2004},
  pages =        {14820-14822},
  title =        {On the inflection in the concentration dependence of the {Maxwell-Stefan} diffusivity of CF4 in MFI zeolite}
}

@Article{SkoulidasSholl2003,
  author =       {A.I. Skoulidas and D.S. Sholl},
  volume =       {107},
  journal =      {J. Phys. Chem. A},
  pages =        {10132-10141},
  year =         {2003},
  title =        {Molecular Dynamics Simulations of Self-Diffusivities, Corrected Diffusivities, and Transport Diffusivities of 
                  Light Gases in Four Silica Zeolites To Assess Influences of Pore Shape and Connectivity}
}

@Article{SkoulidasSholl2002,
  author =       {A.I. Skoulidas and D.S. Sholl},
  volume =       {106},
  number =       {19},
  journal =      {J. Phys. Chem. B},
  pages =        {5058-5067},
  year =         {2002},
  title =        {Transport diffusivities of CH4, CF4, He, Ne, Ar, Xe, and SF6 in silicalite from atomistic simulations}
}

@Article{HeuchelSnurrBuss1997,
  author =       {M. Heuchel and R.Q. Snurr and E. Buss},
  volume =       {13},
  number =       {25},
  journal =      {Langmuir},
  pages =        {6795-6804},
  year =         {1997},
  title =        {Adsorption of CH4-CF4 mixtures in silicalite: Simulation, experiment, and theory}
}

@book{Flory1969,
     author    = {P.J. Flory},
     title     = {Statistical Mechanics of Chain Molecules},
     publisher = {Interscience, Wiley},
     pages = {16-17},
     year      =  {1969},
     address   = {New York}
}

@Article{Jakobtorweihen2005,
  author =       {S. Jakobtorweihen and M.G. Verbeek and C.P. Lowe and F.J. Keil and B. Smit},
  volume =       {95},
  number =       {4},
  journal =      {Phys. Rev. Lett.},
  pages =        {art.\ no.\ 044501},
  year =         {2005},
  title =        {Understanding the loading dependence of self-diffusion in carbon nanotubes}
}

@Article{Jakobtorweihen2006,
  author =       {S. Jakobtorweihen and C.P. Lowe and F.J. Keil and B. Smit},
  volume =       {124},
  number =       {},
  journal =      {J.\ Chem.\ Phys.},
  pages =        {154706},
  year =         {2006},
  title =        {A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: 
                  Loading dependence of self-diffusion in carbon nanotubes}
}

@Article{AroraWagner2004,
  author =       {G. Arora and N.J. Wagner},
  volume =       {20},
  number =       {15},
  journal =      {Langmuir},
  pages =        {6268-6277},
  year =         {2004},
  title =        {Adsorption and Diffusion of Molecular Nitrogen in Single Wall Carbon Nanotubes}
}

@Article{MaginnBellTheodorou1993,
  author =       {E.J. Maginn and A.T. Bell and D.N. Theodorou},
  volume =       {97},
  number =       {16},
  journal =      {J. Phys. Chem.},
  pages =        {4173-4181},
  year =         {1993},
  title =        {Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations}
}

@Article{SkoulidasSholl2001,
  author =       {A.I. Skoulidas and D.S. Sholl},
  volume =       {105},
  number =       {16},
  journal =      {J. Phys. Chem. B},
  pages =        {3151-3154},
  year =         {2001},
  title =        {Direct tests of the Darken approximation for molecular diffusion in zeolites using equilibrium molecular dynamics}
}

@Article{Darken1948,
  author =       {L.S. Darken},
  volume =       {175},
  number =       {},
  journal =      {Trans. AIME},
  pages =        {184},
  year =         {1948},
  title =        {Diffusion, mobility and their interraltion through free energy in binary metallic systems}
}

@Article{BatenKrishnaMMM2005,
  author =       {J.M. {van Baten} and R. Krishna},
  volume =       {84},
  number =       {1-3},
  journal =      {Microporous Mesoporous Mater.},
  pages =        {179-191},
  year =         {2005},
  title =        {Entropy effects in adsorption and diffusion of alkane isomers in mordenite: An investigation using CBMC and MD simulations}
}

@Article{JobicKrishna2006,
  author =       {H. Jobic and N. Lalou\'e and  C. Laroche and J.M. {van Baten} and  R. Krishna},
  volume =       {110},
  number =       {},
  journal =      {J. Phys. Chem. B},
  pages =        {2195-2201},
  year =         {2006},
  title =        {Influence of isotherm inflection on the loading dependence of the diffusivities of
                  $n$-hexane and $n$-heptane in MFI zeolite. Quasi-Elastic Neutron Scattering
                  experiments supplemented by molecular simulations}
}

@Article{KrishnaBatenIECR2005,
  author =       {R. Krishna and J.M. {van Baten}},
  volume =       {44},
  number =       {},
  journal =      {Ind. Eng. Chem. Research},
  pages =        {6939-6947},
  year =         {2005},
  title =        {The Darken relation for multicomponent
                  diffusion in liquid mixtures of linear alkanes. An investigation using
                  Molecular Dynamics (MD) simulations}
}

@Article{KrishnaBatenCET2006,
  author =       {R. Krishna and J.M. {van Baten}},
  volume =       {29},
  number =       {},
  journal =      {Chem. Eng. Technol.},
  pages =        {516-519},
  year =         {2006},
  title =        {MD simulations of diffusivities in methanol - $n$-hexane mixtures near the liquid-liquid phase splitting region}
}

@Article{KrishnaBatenJPCB2005,
  author =       {R. Krishna and J.M. {van Baten}},
  volume =       {109},
  number =       {13},
  journal =      {J. Phys. Chem. B},
  pages =        {6386-6396},
  year =         {2005},
  title =        {Diffusion of alkane mixtures in zeolites: Validating the {Maxwell-Stefan} formulation using {MD} simulations}
}

@Article{KrishnaBatenCPL2005,
  author =       {R. Krishna and J.M. {van Baten}},
  volume =       {407},
  number =       {1-3},
  journal =      {Chem. Phys. Lett.},
  pages =        {159-165},
  year =         {2005},
  title =        {Influence of isotherm inflection on the diffusivities of C5-C8 linear alkanes in MFI zeolite}
}

@Article{JobicKargerRuthven2005,
  author =       {H. Jobic and J. K\"arger and C. Krausse and S. Brandani and A. Gunadi and A. Methivier and
                  G. Ehlers and B. Farago and W. Haeussler and D.M. Ruthven},
  volume =       {11},
  number =       {},
  journal =      {Adsorption},
  pages =        {403-407},
  year =         {2005},
  title =        {Diffusivities of n-alkanes in 5A zeolite measured by neutron spin echo, pulsed-field gradient NMR, and zero length column techniques}
}


@Article{KrishnaBatenIECR2006,
  author =       {R. Krishna and J.M. {van Baten}},
  volume =       {45},
  number =       {6},
  journal =      {Ind. Eng. Chem. Res.},
  pages =        {2084-2093},
  year =         {2006},
  title =        {Describing binary mixture diffusion in carbon nanotubes with the {Maxwell-Stefan} equations. 
                  An investigation using molecular dynamics simulations}
}

@Article{KrishnaBatenCPL2006,
  author =       {R. Krishna and J.M. {van Baten}},
  volume =       {420},
  number =       {4-6},
  journal =      {Chem. Phys. Lett.},
  pages =        {545-549},
  year =         {2006},
  title =        {Linking the loading dependence of the {Maxwell-Stefan} diffusivity of linear alkanes in zeolites 
                  with the thermodynamic correction factor}
}

@Article{KrishnaBatenCET2005,
  author =       {R. Krishna and J.M. {van Baten}},
  volume =       {28},
  number =       {2},
  journal =      {Chem. Eng. Technol.},
  pages =        {160-167},
  year =         {2005},
  title =        {Kinetic {Monte Carlo} simulations of the loading dependence of diffusion in zeolites}
}

@Article{ReedEhrlich1981,
  author =       {D.A. Reed and G. Ehrlich},
  volume =       {105},
  number =       {2-3},
  journal =      {Surf. Sci.},
  pages =        {603-628},
  year =         {1981},
  title =        {Surface diffusivity and the time correlation of concentration fluctuations}
}

@Article{ShollReview2006,
  author =       {D.S. Sholl},
  volume =       {39},
  number =       {6},
  journal =      {Acc. Chem. Res.},
  pages =        {403-411},
  year =         {2006},
  title =        {Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations}
}

@inproceedings{TheodorouSnurrBell1996,
     author    = {D.N. Theodorou and R.Q. Snurr and A.T. Bell},
     booktitle = {Comprehensive Supramolecular Chemistry},
     title     = {Molecular Dynamics and Diffusion in Microporous Materials},
     volume    = {7},
     chapter   = {18},
     pages     = {507-548},
     editor    = {G. Alberti and T. Bein},
     publisher = {Pergamon Oxford},
     year      = {1996},
     address   = {Oxford}
}

@book{Book:BernePecora1976,
     author    = {B.J. Berne and R. Pecora},
     title     = {Dynamic Light Scattering},
     pages     = {86},
     publisher = {Wiley},
     year      = {1976},
     address   = {New York}
}

@book{Book:BoonSip1991,
     author    = {J.-P. Boon and Y. Sip},
     title     = {Molecular Hydrodynamics},
     publisher = {McGraw Hill},
     year      = {1980 (reprinted by Dover, 1991)},
     address   = {New York}
}

@Article{SanbornSnurr2000,
  author =       {M.J. Sanborn and R.Q. Snurr},
  volume =       {20},
  number =       {1},
  journal =      {Sep. Purif. Techn.},
  pages =        {1-13},
  year =         {2000},
  title =        {Diffusion of binary mixtures of CF4 and n-alkanes in faujasite}
}

@Article{SanbornSnurr2001,
  author =       {M.J. Sanborn and R.Q. Snurr},
  volume =       {47},
  number =       {9},
  journal =      {AIChE J.},
  pages =        {2032-2041},
  year =         {2001},
  title =        {Predicting membrane flux of CH4 and CF4 mixtures in faujasite from molecular simulations}
}

@Article{AryaChangMaginn2001,
  author =       {G. Arya and H.C. Chang and E.J. Maginn},
  volume =       {115},
  number =       {17},
  journal =      {J. Chem. Phys.},
  pages =        {8112-8124},
  year =         {2001},
  title =        {A critical comparison of equilibrium, non-equilibrium and boundary-driven molecular dynamics 
                  techniques for studying transport in microporous material}
}

@BOOK{Book:Chen,
   author = {N.Y. Chen and William E. Garwood and F.G. Dwyer},
   title  = {Shape selective Catalysis in industrial Applications, 2nd edition, revised and expanded},
   publisher = {Chemical Industries},
   address = {New York},
   year = {1996}
}

@Article{ChempathKrishnaSnurr2004,
  author =       {S. Chempath and R. Krishna and R.Q. Snurr},
  volume =       {108},
  number =       {35},
  journal =      {J. Phys. Chem. B},
  pages =        {13481-13491},
  year =         {2004},
  title =        {Nonequilibrium molecular dynamics simulation of diffusion in binary mixtures containing
                  short $n$-alkanes in Faujasite}
}

@Article{SankeyFedders1977,
  author =       {O.F. Sankey and P.A. Fedders},
  volume =       {15},
  number =       {8},
  journal =      {Phys. Rev. B},
  pages =        {3586-3591},
  year =         {1977},
  title =        {Generalized atomic hopping problem -- particle correlation-functions}
}

@Article{Karger1992,
  author =       {J. K\"arger},
  volume =       {45},
  number =       {6},
  journal =      PRA,
  pages =        {4173-4174},
  year =         {1992},
  title =        {Straightforward derivation of the long-time limit of the mean-square displacement in one-dimensional diffusion}
}

@Article{FeddersSankey1977,
  author =       {P.A. Fedders and O.F. Sankey},
  volume =       {15},
  number =       {8},
  journal =      {Phys. Rev. B},
  pages =        {3580-2585},
  year =         {1977},
  title =        {Generalized atomic hopping problem -- occupancy correlation-functions}
}

@Article{HodgkinKenes1955,
  author =       {A.L. Hodgkin and R.D. Kenes},
  volume =       {128},
  number =       {8},
  journal =      {J. Physiol. (London)},
  pages =        {61-68},
  year =         {1955},
  title =        {}
}

@Article{DrugerNitzanRatner1983,
  author =       {S.D. Druger and A. Nitzan and M.A. Ratner},
  volume =       {79},
  number =       {6},
  journal =      {J. Chem. Phys.},
  pages =        {3133-3142},
  year =         {1983},
  title =        {Dynamic bond percolation theory -A micropscopic model for diffusion in dynamically disorderd-systems\ .1.\ 
                  definition and one-dimensional case}
}

@Article{LutzKollmannBechinger2004,
  author =       {C. Lutz and M. Kollmann and C. Bechinger},
  volume =       {93},
  number =       {2},
  journal =      {Phys. Rev. Lett.},
  pages =        {art.\ no.\ 026001},
  year =         {2004},
  title =        {Single-file diffusion of colloids in one-dimensional channels}
}

@Article{NivarthiMcCormickDavis1994,
  author =       {S.S. Nivarthi and A.V. McCormick and H.T. Davis},
  volume =       {229},
  number =       {3},
  journal =      {Chem. Phys. Lett.},
  pages =        {297-301},
  year =         {1994},
  title =        {Diffusion anisotropy in molecular sieves -- a fourier-transform {PFG NMR}-study of methane in {ALPO4-5}}
}

@Article{KrishnaBaur2004,
  author =       {R. Krishna and R. Baur},
  volume =       {33},
  number =       {3},
  journal =      {Sep. Purif. Techn.},
  pages =        {213-254},
  year =         {2003},
  title =        {Modelling issues in zeolite based separation processes}
}

@Article{KrishnaPaschekBaur2004,
  author =       {R. Krishna and D. Paschek and R. Baur},
  volume =       {76},
  number =       {36},
  journal =      {Microporous Mesoporous Mater.},
  pages =        {233-246},
  year =         {2004},
  title =        {Modeling the occupancy dependence of diffusivities in zeolites}
}

@Article{SkoulidasShollKrishna2003,
  author =       {A.I. Skoulidas and D.S. Sholl and R. Krishna},
  volume =       {19},
  number =       {9},
  journal =      {Langmuir},
  pages =        {7977-7988},
  year =         {2003},
  title =        {Correlation effects in diffusion of CH4/CF4 mixtures in MFI zeolite. A study linking 
                  MD simulations with the {Maxwell-Stefan} formulation}
}

@Article{KrishnaPaschek2002,
  author =       {R. Krishna and D. Paschek},
  volume =       {87},
  number =       {1},
  journal =      {Chem. Eng. J.},
  pages =        {1-9},
  year =         {2002},
  title =        {Verification of the {Maxwell-Stefan} theory for diffusion of three-component mixtures in zeolites}
}

@Article{KrishnaPaschekPCCP2002,
  author =       {R. Krishna and D. Paschek},
  volume =       {4},
  journal =      {Phys. Chem. Chem. Phys.},
  pages =        {1891-1898},
  year =         {2002},
  title =        {Self-diffusivies in multicomponent mixtures in zeolites}
}


@Article{PashekKrishna2001,
  author =       {D. Paschek and R. Krishna},
  volume =       {3},
  number =       {15},
  journal =      {Phys. Chem. Chem. Phys.},
  pages =        {3185-3191},
  year =         {2001},
  title =        {Kinetic {Monte Carlo} simulations of transport diffusivities of binary mixtures in zeolites}
}

@Article{PashekKrishna2001b,
  author =       {D. Paschek and R. Krishna},
  volume =       {333},
  number =       {3-4},
  journal =      {Chem. Phys. Lett.},
  pages =        {278-284},
  year =         {2001},
  title =        {Inter-relation between self- and jump-diffusivities in zeolites}
}

@Article{KrishnaPashek2000,
  author =       {R. Krishna and D. Paschek},
  volume =       {21},
  number =       {1-2},
  journal =      {Sep. Purif. Techn.},
  pages =        {111-136},
  year =         {2000},
  title =        {Separation of hydrocarbon mixtures using zeolite membranes: a modelling approach combining molecular 
                  simulations with the {Maxwell-Stefan} theory}
}

@Article{KeilKrishnaCoppens2000,
  author =       {F.J. Keil and R. Krishna and M.O. Coppens},
  volume =       {16},
  number =       {2},
  journal =      {Rev. Chem. Eng.},
  pages =        {71-197},
  year =         {2000},
  title =        {Modeling of diffusion in zeolites}
}

@Article{KapteijnMoulijnKrishna2000,
  author =       {F. Kapteijn and J.A. Moulijn and R. Krishna},
  volume =       {55},
  number =       {15},
  journal =      {Chem. Eng. Sci.},
  pages =        {2923-2930},
  year =         {2000},
  title =        {The generalized Maxwell-Stefan model for diffusion in zeolites: sorbate molecules with different saturation loadings}
}

@Book{TaylorKrishna1993,
  author    =  {R. Taylor and R. Krishna},
  title     =  {Multicomponent Mass Transfer},
  publisher =  {Wiley},
  year      =  {1993},
  address   =  {New York}
}

@Book{WesselinghKrishna,
  author    =  {J.A. Wesselingh and R. Krishna},
  title     =  {Mass Transfer in Multicomponent Mixtures},
  publisher =  {Delft University Press},
  year      =  {2000},
  address   =  {Delft}
}

@Article{MyersPrausnitz1965,
  author =       {A.L. Myers and J.M. Prausnitz},
  volume =       {11},
  number =       {1},
  journal =      {AIChE J.},
  pages =        {121},
  year =         {1965},
  title =        {Thermodynamics of mixed-gas adsorption}
}

@Article{SevickBellTheodorou1993,
  author =       {E. M.Sevick and A.T. Bell and D.N. Theodorou},
  volume =       {98},
  number =       {4},
  journal =      {J. Chem. Phys.},
  pages =        {3196-3212},
  year =         {1993},
  title =        {A chain of states method for investigating infrequent event processes occuring in multistate,
                  multidimensional systems}
}

@Article{Sholl2000,
  author =       {D.S. Sholl},
  volume =       {39},
  number =       {10},
  journal =      {Ind. Eng. Chem. Res.},
  pages =        {3737-3746},
  year =         {2000},
  title =        {Predicting single-component permeance through macroscopic zeolite membranes from atomistic simulations}
}

@Article{VanDenBroeke1995a,
  author =       {L.J.P. {van den Broeke}},
  volume =       {41},
  number =       {11},
  journal =      {AIChE J.},
  pages =        {2399-2414},
  year =         {1995},
  title =        {Simulation of diffusion in zeolitic structures}
}

@Article{TaluSunShah1998,
  author =       {O. Talu and M.S. Sun and D.B. Shah},
  volume =       {44},
  number =       {3},
  journal =      {AIChE J.},
  pages =        {681-694},
  year =         {1998},
  title =        {Diffusivities of $n$-alkanes in silicalite by steady-state single-crystal membrane technique}
}

@Article{Jobic1989,
  author =       {H. Jobic},
  volume =       {85},
  number =       {12},
  journal =      {J. Chem. Soc., Faraday Trans.},
  pages =        {4201-4209},
  year =         {1989},
  title =        {Molecular self-diffusion of methane in zeolite {ZSM-5} by quasi-elastic neutron-scattering and nuclear magnetic-resonance
                  pulsed field gradient technique}
}

@Article{Jobic2000,
  author =       {H. Jobic},
  volume =       {158},
  number =       {1},
  journal =      {J. Molec. Catal. A Chem.},
  pages =        {135-142},
  year =         {2000},
  title =        {Diffusion of linear and branched alkanes in {ZSM-5}. A quasi-elastic neutron scattering study}
}

@Article{ChenSholl2006,
  author =       {H. Chen and D.S. Sholl},
  volume =       {22},
  number =       {},
  journal =      {Langmuir},
  pages =        {709-716},
  year =         {2006},
  title =        {Efficient simulation of binary adsorption isotherms using transition matrix {Monte Carlo}}
}

@Article{DemontisSuffritti1997,
  author =       {P. Demontis and G.B. Suffritti},
  volume =       {97},
  number =       {8},
  journal =      {Chem. Rev.},
  pages =        {2845-2878},
  year =         {1997},
  title =        {Structure and dynamics of zeolites investigated by molecular dynamics}
}

@Article{PapadopoulusJobicTheodorou2004,
  author =       {G.K. Papadopoulus and H. Jobic and D.N. Theodorou},
  volume =       {108},
  number =       {},
  journal =      {J. Phys. Chem. B},
  pages =        {12748-12756},
  year =         {2004},
  title =        {Transport diffusivity of N$_2$ and CO$_2$ in silicalite: coherent quasielastic neutron scattering
                  measurements and molecular dynamics simulations}
}

@Article{CzaplewskiReitzKimSnurr2002,
  author =       {K.F. Czaplewski and T.L. Reitz and Y.J. Kim and R.Q. Snurr},
  volume =       {56},
  number =       {},
  journal =      {Microporous Mesoporous Mater.},
  pages =        {55-64},
  year =         {2002},
  title =        {One-dimensional zeolites as hydrocarbon traps}
}

@Book{ZeoliteIntro,
  editor =       {H. {van Bekkum} and E.M. Flanigen and P.A. Jacobs and J.C. Jansen},
  title = {Introduction to Zeolite Science and Practice},
  year =         {2001},
  edition = {2nd},
  publisher =    {Elsevier},
  address =      {Amsterdam},
}

@Article{Davis2002,
  author =       {M.E. Davis},
  volume =       {417},
  journal =      {Nature},
  pages =        {813-821},
  year =         {2002},
  title =        {Ordered porous materials for emerging applications}
}

@Article{Stein2003,
  author =       {A. Stein},
  volume =       {15},
  journal =      {Adv. Mater.},
  pages =        {763-775},
  year =         {2003},
  title =        {Advances in microporous and mesoporous solids -- Highlights
                  of recent progress}
}

@Article{Rowsell2004,
  author =       {J.L.C. Rowsell and O.M. Yaghi},
  volume =       {73},
  journal =      {Microporous Mesoporous Mater.},
  pages =        {3-14},
  year =         {2004},
  title =        {Metal-organic frameworks:  A new class of porous materials}
}

@Article{Yaghi2003,
  author =       {O.M. Yaghi and M. {O'Keeffe} and N.W. Ockwig and H.K. Chae and M. Eddaoudi and J. Kim},
  volume =       {423},
  number =       {6941},
  journal =      {Nature},
  pages =        {705-714},
  year =         {2003},
  title =        {Reticular synthesis and the design of new materials}
}

@Article{Eddaoudi2002,
  author =       {M. Eddaoudi and J. Kim and N. Rosi and D. Vodak and J. Wachter and M. {O'Keeffe} and O.M. Yaghi},
  volume =       {295},
  number =       {5554},
  journal =      {Science},
  pages =        {469-472},
  year =         {2002},
  title =        {Systematic design of pore size and functionality in isoreticular {MOFs} and their application in methane storage}
}

@Article{Chui1999,
  author =       {S.S.-Y. Chui and S.M.-F. Lo and J.P.H. Charmant and A.G. Orpen and I.D. Williams},
  volume =       {283},
  number =       {5405},
  journal =      {Science},
  pages =        {1148-1150},
  year =         {1999},
  title =        {A Chemically Functionalizable Nanoporous Material [{Cu$_3$(TMA)$_2$(H$_2$O)$_3$}]$_n$}
}

@Article{Li1999,
  author =       {H. Li and M. Eddaoudi and M. {O'Keeffe} and O.M. Yaghi},
  volume =       {402},
  number =       {6759},
  journal =      {Nature},
  pages =        {276-279},
  year =         {1999},
  title =        {Design and synthesis of an exceptionally stable and highly porous metal-organic framework}
}

@Article{Kitagawa2004,
  author =       {S. Kitagawa and R. Kitaura and S. Noro},
  volume =       {43},
  number =       {18},
  journal =      {Angew. Chem. Int. Ed.},
  pages =        {2334-2375},
  year =         {2004},
  title =        {Functional porous coordination polymers}
}

@Article{Fujita1998,
  author =       {M. Fujita},
  volume =       {27},
  journal =      {Chem. Soc. Rev.},
  pages =        {417-425},
  year =         {1998},
  title =        {Metal-directed self-assembly of two- and three-dimensional
                  synthetic receptors}
}

@Article{Stang1997,
  author =       {P.J. Stang and B. Olenyuk},
  volume =       {30},
  journal =      {Acc. Chem. Res.},
  pages =        {502-518},
  year =         {1997},
  title =        {Self-assembly, symmetry, and molecular architecture: Coordination
                  as the motif in the rational design of supramolecular
                  mettallacyclic polygons and polyhedra}
}

@Article{Dinolfo2001,
  author =       {P.H. Dinolfo and J.T. Hupp},
  volume =       {13},
  journal =      {Chem. Mater.},
  pages =        {3113-3125},
  year =         {2001},
  title =        {Supramolecular coordination chemistry and functional microporous
                  molecular materials}
}

@inproceedings{Denayer2003, 
  author={J.F. Denayer and G.V. Baron and D. Devos and J.A. Martens and P.A. Jacobs},
  title={On the dominant role of adsorption effects in heterogeneous catalysis},
  booktitle={Adsorption Science and Technology, Proc. 3rd Pacific Basin Conf.},
  year={2003},
  editor={C.-H. Lee},
  publisher={World Scientific Publishing},
  address={Singapore},
  pages={87-90}
}

@Article{DenayerOcakoglu2003,
  author =       {J.F.M. Denayer and R.A. Ocakoglu and W. Huybrechts and B. Dejonckheere and
                  P. Jacobs and S. Calero and R. Krishna and B. Smit and G.V. Baron and
                  J.A. Martens},
  volume =       {220},
  journal =      {J. Catal.},
  pages =        {66-73},
  year =         {2003},
  title =        {High-pressure liquid phase hydroconversion of heptane/nonane
                  mixtures on Pt/H-Y zeolite catalyst}
}

@Article{Langhendries1999,
  author =       {G. Langhendries and D.E. {de Vos} and G.V. Baron and P.A. Jacobs},
  volume =       {187},
  journal =      {J. Catal.},
  pages =        {453-463},
  year =         {1999},
  title =        {Quantitative sorption experiments on Ti-zeolites and relation
                  with $\alpha$-olefin oxidation by H$_2$O$_2$}
}

@Article{Haag1994,
  author =       {W.O. Haag},
  volume =       {84},
  journal =      {Stud. Surf. Sci. Catal.},
  pages =        {1375-1394},
  year =         {1995},
  title =        {Catalysis by zeolites -- Science and technology}
}

@Article{RamachandranWilliams2005,
  author =       {C.E. Ramachandran and B.A. Williams and J.A. {van Bokhoven} and J.T. Miller},
  volume =       {233},
  journal =      {J. Catal.},
  pages =        {100-108},
  year =         {2005},
  title =        {Observation of a compensation relation for $n$-hexane adsorption
                  in zeolites with different structures:  implications for catalytic
                  activity}
}

@book{Book:BellMaginn1997,
     author    = {A.T. Bell and E.J. Maginn and  D.N. Theodorou},
     title     = {Handbook of Heterogeneous Catalysis},
     volume    = {3},
     pages     = {1165},
     editor    = {E.G. Ertl and H. Kn\"ozinger and J. Weitkamp},
     publisher = {Wiley-VCH},
     year      = {1997},
     address   = {Weinheim, Germany}
}

@Book{ChenDegnanSmith,
  author =       {N.Y. Chen and T.F. {Degnan, Jr.} and C.M. Smith},
  title =        {Molecular Transport and Reaction in Zeolites},
  publisher =    {VCH Publishers},
  address =      {New York},
  year =         {1994},
}

@Article{SkoulidasAckermanJohnsonSholl2002,
  author =       {A.I. Skoulidas and D.M. Ackerman and J.K. Johnson and D.S. Sholl},
  volume =       {89},
  journal =      {Phys. Rev. Lett.},
  pages =        {art.\ no.\ 185901},
  year =         {2002},
  title =        {Rapid transport of gases in carbon nanotubes}
}

@Article{ChenJohnsonSholl2006,
  author =       {H.B. Chen and J.K. Johnson and D.S. Sholl},
  volume =       {110},
  number =       {5},
  journal =      {J. Phys. Chem. B},
  pages =        {1971-1975},
  year =         {2006},
  title =        {Transport diffusion of gases is rapid in flexible carbon nanotubes}
}

@Article{ChenSholl2005,
  author =       {H.B. Chen and D.S. Sholl},
  volume =       {126},
  number =       {25},
  journal =      {J. Am. Chem. Soc.},
  pages =        {7778-7779},
  year =         {2004},
  title =        {Rapid diffusion of CH$_4$/H$_2$ mixtures in single-walk carbon nanotubes}
}

@book{Book:ChaikinLubensky,
     author    = {P.M. Chaikin and T.C. Lubensky},
     title     = {Principles of Condensed Matter Physics},
     publisher = {Cambridge University Press},
     year      = {1995},
     address   = {Cambridge}
}

@Article{Barton1997,
  author =       {T.L. Barton and L.M. Bull and W.G. Klemperer and D.A. Loy and B. McEnaney and
                  M. Misono and  P.A. Monson and G. Pez and G.W. Scherer and J.C. Vartuli and
                  O.M. Yaghi},
  volume =       {11},
  journal =      {Chem. Mater.},
  pages =        {2633-2656},
  year =         {1999},
  title =        {Tailored porous materials}
}

@Article{Eddaoudi2001,
  author =       {M. Eddaoudi and D.B. Moler and H. Li and B. Chen and T.M. Reineke and
                  M. {O'Keeffe} and O.M. Yaghi},
  volume =       {34},
  journal =      {Acc. Chem. Res.},
  pages =        {319-330},
  year =         {2001},
  title =        {Modular chemistry:  Secondary building units as a basis
                  for the design of highly porous and robust metal-organic
                  carboxylate frameworks}
}

@Article{James2003,
  author =       {S.L. James},
  volume =       {32},
  journal =      {Chem. Soc. Rev.},
  pages =        {276-288},
  year =         {2003},
  title =        {Metal-organic frameworks}
}

@Article{Janiak2003,
  author =       {C. Janiak},
  journal =      {Dalton Trans.},
  volume = {14},
  pages =        {2781-2804},
  year =         {2003},
  title =        {Engineering coordination polymers toward applications}
}

@Book{Fogler,
  author =       {H.S. Fogler},
  title =        {Elements of Chemical Reaction Engineering},
  publisher =    {PTR Prentice Hall},
  edition =      {2nd},
  address =      {Englewood Cliffs, New Jersey},
  year =         {1992}
}

@Article{Mueller2006,
  author =       {U. Mueller and M. Schubert and F. Teich and H. Puetter and
                  K. Schierle-Arndt and J. Pastr\'e},
  volume =       {16},
  number =       {7},
  journal =      {J. Mater. Chem.},
  pages =        {626-636},
  year =         {2006},
  title =        {Metal-organic frameworks -- prospective industrial applications}
}

@Article{FuchsCheetham,
  author =       {A.H. Fuchs and A.K. Cheetham},
  volume =       {105},
  journal =      {J. Phys. Chem. B},
  pages =        {7375-7383},
  year =         {2001},
  title =        {Adsorption of guest molecules in zeolitic materials:
                  Computational aspects}
}

@Article{BroadbeltSnurr,
  author =       {L.J. Broadbelt and R.Q. Snurr},
  volume =       {200},
  journal =      {Appl. Catal. A},
  pages =        {23-46},
  year =         {2000},
  title =        {Applications of molecular modeling in heterogeneous catalysis
                  research}
}

@Article{Calero2006,
  author =       {S. Calero and M.D. Lobato and E. Garc\'ia-P\'erez and J.A. Mejias and S. Lago and T.J.H. Vlugt 
                  and T.L.M. Maesen and B. Smit and D. Dubbeldam},
  volume =       {110},
  journal =      {J. Phys. Chem. B},
  pages =        {5838-5841},
  year =         {2006},
  title =        {A coarse-graining approach for the proton complex in protonated aluminosilicates}
}

@Article{RamachandranChempathBroadbeltSnurr2006,
  author =       {C.E. Ramachandran and S. Chempath and L.J. Broadbelt and R.Q. Snurr},
  volume =       {90},
  number =       {1-3},
  journal =      {Microporous Mesoporous Mater.},
  pages =        {293-298},
  year =         {2006},
  title =        {Water adsorption in hydrophobic nanopores: {Monte Carlo} simulations of water in silicalite}
}

@Article{BeauvaisBoutinFuchs2005,
  author =       {C. Beauvais and A. Boutin and A.H. Fuchs},
  volume =       {11},
  number =       {},
  journal =      {Adsorption},
  pages =        {279-282},
  year =         {2005},
  title =        {Adsorption of water and aromatics in faujasite zeolites: a molecular simulation study}
}

@Article{ModelMartinAlkanes,
  author =       {M.G. Martin and J.I. Siepmann},
  volume =       {102},
  journal =      {J. Phys. Chem. B},
  pages =        {2569-2577},
  year =         {1998},
  title =        {Transferable Potentials for Phase Equilibria.\ 1.\ United-Atom Description of $n$-Alkanes}
}

@Article{ModelMartinBranched,
  author =       {M.G. Martin and J.I. Siepmann},
  volume =       {103},
  journal =      {J. Phys. Chem. B.},
  pages =        {4508-4517},
  year =         {1999},
  title =        {Novel Configurational-Bias {Monte Carlo} Method for Branched Molecules. Transferable
                  Potentials for Phase Equilibria.\ 2.\ United-Atom Description of Branched Alkanes}
}

@Article{DurenSnurr2004,
  author =       {T. D\"uren and R.Q. Snurr},
  volume =       {108},
  number =       {},
  journal =      {J. Phys. Chem. B},
  pages =        {15703-15708},
  year =         {2004},
  title =        {Assessment of isoreticular metal-organic frameworks for adsorption separations: a
                  molecular simulations study of methane/$n$-butane mixtures}
}

@Article{NicholasHopfingerTrouwIton1991,
  author =       {J.B. Nicholas and A.J. Hopfinger and F.R. Trouw and L.E. Iton},
  volume =       {113},
  number =       {13},
  journal =      {J. Am. Chem. Soc.},
  pages =        {4792-4800},
  year =         {1991},
  title =        {Molecular modeling of zeolite structure\ .2.\ structure and dynamics of silica sodalite and silicate force-field}
}

@Article{GarberoglioSkoulidasJohnson2005,
  author =       {G. Garberoglio and A.I. Skoulidas and J.K. Johnson},
  volume =       {109},
  number =       {},
  journal =      {J. Phys. Chem. B},
  pages =        {13094-13103},
  year =         {2005},
  title =        {Adsorption of gases in metal organic materials: comparison of simulations and experiments}
}

@Article{Sholl2006,
  author =       {D.S. Sholl},
  volume =       {22},
  number =       {8},
  journal =      {Langmuir},
  pages =        {3707-3714},
  year =         {2006},
  title =        {Testing predictions of macroscopic binary diffusion coefficients using lattice models with site heterogeneity}
}

@Article{MillerMartyna2002,
  author =       {T.F. Miller and M. Eleftheriou and P. Pattnaik and A. Ndirango and D. Newns and G.J. Martyna},
  volume =       {116},
  number =       {20},
  journal =      {J. Chem. Phys.},
  pages =        {8649-8659},
  year =         {2002},
  title =        {Symplectic quaternion scheme for biophysical molecular dynamics}
}

@Article{KamberajLowNeal2005,
  author =       {H. Kamberaj and R.J. Low and N.P. Neal},
  volume =       {122},
  number =       {22},
  journal =      {J. Chem. Phys.},
  pages =        {art.\ no.\ 224114},
  year =         {2005},
  title =        {Time reversible and symplectic integrators for molecular dynamics simulations of rigid molecules}
}

@Article{LeimkuhlerSweet2004,
  author =       {B.J. Leimkuhler and C.R. Sweet},
  volume =       {121},
  number =       {1},
  journal =      {J. Chem. Phys.},
  pages =        {108-116},
  year =         {2004},
  title =        {The canonical ensemble via symplectic integrators using Nose and Nose-Poincare chains}
}

@Article{BondLeimkuhlerLaird1999,
  author =       {S.D. Bond and B.J. Leimkuhler and B.B. Laird},
  volume =       {151},
  number =       {1},
  journal =      {J. Comp. Phys.},
  pages =        {114-134},
  year =         {1999},
  title =        {The Nose-Poincare method for constant temperature molecular dynamics}
}

@Article{LeimkuhlerSweet2005,
  author =       {B.J. Leimkuhler and C. Sweet},
  volume =       {4},
  number =       {1},
  journal =      {SIAM J. Appl. Dyn. Syst.},
  pages =        {187-216},
  year =         {2005},
  title =        {A Hamiltonian formulation for recursive multiple thermostats in a common timescale}
}

@Article{ChempathSnurrLow2004,
  author =       {S. Chempath and R.Q. Snurr and J.J. Low},
  volume =       {50},
  number =       {2},
  journal =      {AIChE J.},
  pages =        {463-469},
  year =         {2004},
  title =        {Molecular modeling of binary liquid-phase adsorption of aromatics in silicalite}
}

@Article{ChempathDenayer2004,
  author =       {S. Chempath and J.F.M. Denayer and K.M.A. De Meyer and G.V. Baron and R.Q. Snurr},
  volume =       {20},
  journal =      {Langmuir},
  pages =        {150-156},
  year =         {2004},
  title =        {Adsorption of liquid-phase alkane mixtures in silicalite:  Simulations and experiment}
}

@Article{SnurrKarger1997,
  author =       {R.Q. Snurr and J. K\"arger},
  volume =       {101},
  journal =      {J. Phys. Chem. B},
  pages =        {6469-6473},
  year =         {1997},
  title =        {Molecular simulation and {NMR} measurements of binary diffusion in zeolites}
}

@Article{GergidisTheodorou1999,
  author =       {L.N. Gergidis and D.N. Theodorou},
  volume =       {103},
  journal =      {J. Phys. Chem. B},
  pages =        {3380-3390},
  year =         {1999},
  title =        {Molecular dynamics simulation of $n$-butane/methane mixtures in silicalite}
}

@Article{JostBaer1998,
  author =       {S. Jost and N.-K. B\"ar and S. Fritzsche and R. Haberlandt and J. K\"arger},
  volume =       {102},
  journal =      {J. Phys. Chem. B},
  pages =        {6375-6381},
  year =         {1998},
  title =        {Diffusion of a mixture of methane and xenon in silicalite:  A molecular dynamics study and pulsed field gradient nuclear magnetic resonance experiments}
}

@Article{FritzscheHaberlandtKarger1995,
  author =       {S. Fritzsche and R. Haberlandt and J. K\"arger},
  volume =       {189},
  journal =      {Z. Phys. Chemie},
  pages =        {211-220},
  year =         {1995},
  title =        {An {MD} study on the correlation between transport diffusion and self-diffusion in zeolites}
}

@Article{AhunbayElliottTalu2002,
  author =       {M.G. Ahunbay and J.R. Elliott and O. Talu},
  volume =       {106},
  journal =      {J. Phys. Chem. B},
  pages =        {5163-5168},
  year =         {2002},
  title =        {The diffusion process of methane through a silicalite single crystal membrane}
}

@Article{HeffelfingerVanSwol994,
  author =       {G.S. Heffelfinger and F. Van Swol},
  volume =       {100},
  journal =      {J. Chem. Phys.},
  pages =        {7548-7552},
  year =         {1994},
  title =        {Diffusion in Lennard-Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV GCMD)}
}

@Article{MacElroy1994,
  author =       {J.M.D. MacElroy},
  volume =       {101},
  journal =      {J. Chem. Phys.},
  pages =        {5274-5280},
  year =         {1994},
  title =        {Nonequilibrium molecular dynamics simulation of diffusion and flow in thin microporous membranes}
}

@Article{KargerRuthven1981,
  author =       {J. K\"arger and D.M. Ruthven},
  volume =       {77},
  journal =      {J. Chem. Soc., Faraday Trans. 1},
  pages =        {1485-1496},
  year =         {1981},
  title =        {Diffusion in zeolites}
}

@Article{KargerRuthven1997,
  author =       {J. K\"arger and D.M. Ruthven},
  volume =       {105},
  journal =      {Stud. Surf. Sci. Catal.},
  pages =        {1843-1850},
  year =         {1997},
  title =        {Self-diffusion and diffusive transport in zeolite crystals}
}

@Article{BeerdsenSmit2006,
  author =       {E. Beerdsen and B. Smit},
  volume =       {110},
  number =       {30},
  journal =      {J. Phys. Chem. B},
  pages =        {14529-14530},
  year =         {2006},
  title =        {Diffusion in confinement: Agreement between experiments better than expected}
}

@Article{Ruthven2006,
  author =       {D. M. Ruthven},
  volume =       {96},
  number =       {},
  journal =      {Microporous Mesoporous Mater.},
  pages =        {262-269},
  year =         {2006},
  title =        {The window effect in zeolitic diffusion}
}

@Article{BeerdsenDubbeldamSmit2006b,
  author =       {E. Beerdsen and D. Dubbeldam and B. Smit},
  volume =       {110},
  number =       {45},
  journal =      {J. Phys. Chem. B},
  pages =        {22754–22772},
  year =         {2006},
  title =        {Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials}
}

@Article{LeroyJobic2005,
  author =       {F. Leroy and H. Jobic},
  volume =       {406},
  number =       {},
  journal =      {Chem. Phys. Lett.},
  pages =        {375-380},
  year =         {2005},
  title =        {Influence of extra-framework cations on the diffusion of alkanes in silicalite: 
                  Comparison between quasi-elastic neutron scattering and molecular simulations}
}

@Article{LeroyRousseauFuchs2004,
  author =       {F. Leroy and B. Rousseau and A.H. Fuchs},
  volume =       {406},
  number =       {},
  journal =      {Phys. Chem. Chem. Phys.},
  pages =        {775-783},
  year =         {2004},
  title =        {Self-diffusion of n-alkanes in silicalite using molecular dynamics simulation: 
                  A comparison between rigid and flexible frameworks}
}


@Article{GarciaPerezDubbeldamLiuSmitCalero2007,
  author =       {E. Garc\'ia-P\'erez and D. Dubbeldam and B. Liu and B. Smit and S. Calero},
  volume =       {47},
  number =       {},
  journal =      {Angew. Chem. Int. Ed.},
  pages =        {276-278},
  year =         {2007},
  title =        {A Computational Method to Characterize Framework Aluminium in Aluminosilicates}
}

@Article{GarciaPerezDubbeldamMaesenCalero2006,
  author =       {E. Garc\'ia-P\'erez and D. Dubbeldam and T.L.M. Maesen and S. Calero},
  volume =       {110},
  number =       {},
  journal =      {J. Phys. Chem. B},
  pages =        {23968-23976},
  year =         {2006},
  title =        {Influence of Cation Na/Ca Ratio on Adsorption in {LTA 5A}: A Systematic Molecular
                  Simulation Study of Alkane Chain Length}
}

@Article{LiuSmit2006,
  author =       {B. Liu and B. Smit},
  volume =       {8},
  number =       {15},
  journal =      {Phys. Chem. Chem. Phys.},
  pages =        {1852-1857},
  year =         {2006},
  title =        {Molecular simulation of adsorption of alkanes in sodium {MOR}-type zeolites using a new force}
}

@Article{LiuSmitCalero2006,
  author =       {B. Liu and B. Smit and S. Calero},
  volume =       {110},
  number =       {41},
  journal =      {J. Phys. Chem. B},
  pages =        {20166-20171},
  year =         {2006},
  title =        {Evaluation of a New Force Field for describing the adsorption behavior of alkanes in various
                  pure silica zeolites}
}

@Article{GreathouseAllendorf2006,
  author =       {J.A. Greathouse and M.D. Allendorf},
  volume =       {128},
  number =       {33},
  journal =      {J. Am. Chem. Soc.},
  pages =        {10678-10679},
  year =         {2006},
  title =        {The interaction of water with {MOF-5} simulated by molecular dynamics}
}

% UFF universal force field
@Article{RappeCasewitColwellGoddardSkiff1992,
  author =       {A.K. Rapp\'e and C.J. Casewit and K.S. Colwell and W.A. Goddard and W.M.J. Skiff},
  volume =       {114},
  number =       {25},
  journal =      {J. Am. Chem. Soc.},
  pages =        {10024-10035},
  year =         {1992},
  title =        {{UFF}, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations}
}

% CVFF
@Article{Dauber-OsguthorpeRobertsOsguthorpeWolffGenestHagler1988,
  author =       {P. Dauber-Osguthorpe and V.A. Roberts and D.J. Osguthorpe and J. Wolff and
                  M. Genest and A.T. Hagler},
  volume =       {4},
  number =       {31-47},
  journal =      {Proteins: Structure, Function and Genetics},
  pages =        {31-47},
  year =         {1988},
  title =        {Structure and energetics of ligand binding to proteins: E. coli dihydrofolate
                  reductase- trimethoprim, a drug-receptor system}
}
 
% CFF
@Article{HaglerEwig1994,
  author =       {A.T. Hagler and C.S. Ewig},
  volume =       {84},
  number =       {1-3},
  journal =      {Comp. Phys. Comm.},
  pages =        {131-155},
  year =         {1994},
  title =        {On the use of quantum energy surfaces in the derivation of molecular force fields}
}

% CFF
@Article{HwangStockfischHagler1994,
  author =       {M.-J. Hwang and T.P. Stockfisch and A.T. Hagler},
  volume =       {116},
  number =       {6},
  journal =      {J. Am. Chem. Soc.},
  pages =        {195 -231},
  year =         {1994},
  title =        {Derivation of Class {II} force fields.\ 2.\ Derivation and characterization of a
                  Class {II} force field, {CFF93}, for the alkyl functional group and alkane molecules}
}

% CFF
@Article{MapleHwangStockfischHagler1994,
  author =       {J.R. Maple and M.-J. Hwang and T.P. Stockfisch and A.T. Hagler},
  volume =       {34},
  number =       {2},
  journal =      {Israel J. Chem.},
  pages =        {195 -231},
  year =         {1994},
  title =        {Derivation of Class {II} force fields.\ 3.\ Characterization of a quantum
                  force field for the alkanes}
}

%OPLS
@Article{JorgensenMaduraSwenson1984,
  author =       {W.L. Jorgensen and J.D. Madura and C.J. Swenson},
  volume =       {106},
  number =       {22},
  journal =      {J. Am. Chem. Soc.},
  pages =        {6638-6646},
  year =         {1984},
  title =        {Optimized Intermolecular Potential Functions for Liquid Hydrocarbons}
}

%OPLS
@Article{JorgensenSwenson1985,
  author =       {W.L. Jorgensen and C.J. Swenson},
  volume =       {107},
  number =       {3},
  journal =      {J. Am. Chem. Soc.},
  pages =        {569-578},
  year =         {1985},
  title =        {Optimized Intermolecular Potential Functions for Amides and Peptides.Structure and Properties of Liquid Amides}
}

%OPLS
@Article{Jorgensen1986a,
  author =       {W.L. Jorgensen},
  volume =       {90},
  number =       {23},
  journal =      {J. Phys. Chem.},
  pages =        {6379-6388},
  year =         {1986},
  title =        {Intermolecular Potential Functions and {Monte Carlo} Simulations for Liquid Sulfur Compounds}
}

%OPLS
@Article{Jorgensen1986b,
  author =       {W.L. Jorgensen},
  volume =       {90},
  number =       {7},
  journal =      {J. Phys. Chem.},
  pages =        {1276-1284},
  year =         {1986},
  title =        {Optimized Intermolecular Potential Functions for Liquid Alcohols}
}


% Amber
@Article{CornellCieplakBaylyGouldMerzFergusonSpellmeyerFoxCaldwellKollman1992,
  author =       {W.D. Cornell and P. Cieplak and C.I. Bayly and I.R. Gould and K.M. {Merz Jr.} and
                 D.M. Ferguson and D.C. Spellmeyer and T. Fox and J.W. Caldwell and P.A. Kollman},
  volume =       {117},
  number =       {3},
  journal =      {J. Am. Chem. Soc.},
  pages =        {5179-5197},
  year =         {1992},
  title =        {A second generation force field for the simulation of proteins, nucleic acids and organic molecules}
}

%Amber
@book{Amber1991,
     author    = {D.A. Pearlman and D.A. Case and J.C. Caldwell and G.L. Seibel and U.C. Singh and
                  P. Weiner and P.A. Kollman},
     title     = {{AMBER} 4.0},
     publisher = {University of California Press},
     year      =  {1991},
     address   = {San Francisco}
}

% Amber
@Article{WeinerKollman1981,
  author =       {P.K. Weiner and P.A. Kollman},
  volume =       {2},
  number =       {3},
  journal =      {J. Comp. Chem.},
  pages =        {287-303},
  year =         {1981},
  title =        {{AMBER}: Assisted Model Building with Energy Refinement. A General Program for
                  Modeling Molecules and Their Interactions}
}
 
% Amber
@Article{WeinerKollmanCaseSinghGhioAlagonaProfetaWeiner1984,
  author =       {S.J. Weiner and P.A. Kollman and D.A. Case and U.C. Singh and C. Ghio and
                  G. Alagona and S. {Profeta Jr.} and P.K. Weiner},
  volume =       {106},
  number =       {3},
  journal =      {J. Am. Chem. Soc.},
  pages =        {765-784},
  year =         {1984},
  title =        {A new force field for molecular mechanical simulation of nucleic acids and proteins.}
}

% Amber
@Article{WeinerKollmanNguyenCase1986,
  author =       {S.J. Weiner and P.A. Kollman and D.T. Nguyen and D.A. Case},
  volume =       {7},
  number =       {2},
  journal =      {J. Comp. Chem.},
  pages =        {230-252},
  year =         {1986},
  title =        {An All Atom Force Field for Simulations of Proteins and Nucleic Acids}
}


%Amber/OPLS
@Article{DammFronteraTirado-RivesJorgensen1997,
  author =       {W. Damm and A. Frontera and J. Tirado-Rives and W.L. Jorgensen},
  volume =       {18},
  number =       {16},
  journal =      {J. Comp. Chem.},
  pages =        {1955-1970},
  year =         {1997},
  title =        {{OPLS} All-Atom Force Field for Carbohydrates}
}

%Amber/OPLS
@Article{DammFronteraTirado-RivesJorgensen1996,
  author =       {W.L. Jorgensen and D.S. Maxwell and J. Tirado-Rives},
  volume =       {118},
  number =       {45},
  journal =      {J. Am. Chem. Soc.},
  pages =        {11225-11236},
  year =         {1996},
  title =        {Development and Testing of the {OPLS} All-Atom Force Field on Conformational
                  Energetics and Properties of Organic Liquids}
}


%Amber/OPLS
@Article{JorgensenTirado-Rives1988,
  author =       {W.L. Jorgensen and J. Tirado-Rives},
  volume =       {110},
  number =       {6},
  journal =      {J. Am. Chem. Soc.},
  pages =        {1657-1666},
  year =         {1988},
  title =        {The {OPLS} Potential Functions for Proteins. Energy Minimization for Crystals
                  of Cyclic Peptides and Crambin}
}

%Amber/OPLS
@Article{KaminskiDuffyMatsuiJorgensen1994,
  author =       {G. Kaminski and E.M. Duffy and T. Matsui and W.L. Jorgensen},
  volume =       {98},
  number =       {49},
  journal =      {J. Phys. Chem.},
  pages =        {13077-13082},
  year =         {1994},
  title =        {Free-energies of hydration and pure liquid properties of hydrocarbons from
                  the {OPLS} all-atom model}
}

%CHARMM
@Article{MacKerell1998,
  author =       {A.D. MacKerell and D. Bashford and M. Bellott and R.L. Dunbrack and J.D. Evanseck and
                  M.J. Field and S. Fischer and J. Gao and H. Guo and S. Ha and D. Joseph-McCarthy and
                  L. Kuchnir and K. Kuczera and F.T.K. Lau and C. Mattos S. Michnick and T. Ngo and
                  D.T. Nguyen and B. Prodhom and W.E. Reiher and B. Roux and M. Schlenkrich and J.C. Smith
                  and R. Stote and J. Straub and M. Watanabe and J. Wiorkiewicz-Kuczera and D. Yin and M. Karplus},
  volume =       {102},
  number =       {18},
  journal =      {J. Phys. Chem. B},
  pages =        {3586-3617},
  year =         {1998},
  title =        {All-atom empirical potential for molecular modeling and dynamics studies of proteins.}
}
 
%CHARMM
@Article{MomanyRone1992,
  author =       {F.A. Momany and R. Rone},
  volume =       {13},
  number =       {7},
  journal =      {J. Comp. Chem.},
  pages =        {888-900},
  year =         {1992},
  title =        {Validation of the General Purpose {QUANTA} 3.2/{CHARMM} Force Field}
}

%CHARMM
@Article{PavelitesGaoBashMackerell1997,
  author =       {J.J. Pavelites and J. Gao and P.A. Bash and A.D. {Mackerell Jr.}},
  volume =       {18},
  number =       {2},
  journal =      {J. Comp. Chem.},
  pages =        {221-239},
  year =         {1997},
  title =        {A Molecular Mechanics Force Field for {NAD+}, {NADH}, and the Pyrophosphate Groups of Nucleotides}
}

%GROMOS
@Article{HermansBerendsenGunsterenPostma1984,
  author =       {J. Hermans and H.J.C. Berendsen and W.F. {van Gunsteren} and J.P.M. Postma},
  volume =       {23},
  number =       {8},
  journal =      {Biopolymers},
  pages =        {1-},
  year =         {1984},
  title =        {A Consistent Empirical Potential for Water-Protein Interactions}
}

%GROMOS
@Article{OttMeyer1996,
  author =       {K.-H. Ott and B. Meyer},
  volume =       {17},
  number =       {8},
  journal =      {J. Comp. Chem.},
  pages =        {1068-1084},
  year =         {1996},
  title =        {Parametrization of {GROMOS} force field for oligosaccharides and assessment of
                  efficiency of molecular dynamics simulations}
}

%GROMOS
@Article{GunsterenDauraMark1997,
  author =       {W.F. {van Gunsteren} and X. Daura and A.E. Mark},
  volume =       {17},
  number =       {},
  journal =      {E.C.C.},
  pages =        {},
  year =         {1997},
  title =        {The {GROMOS} force field}
}

%MM2
@Article{Allinger1977,
  author =       {N.L. Allinger},
  volume =       {99},
  number =       {25},
  journal =      {J. Am. Chem. Soc.},
  pages =        {8127-8134},
  year =         {1977},
  title =        {Conformational Analysis 130. {MM2}. A Hydrocarbon Force Field Utilizing {V1} and {V2} Torsional Terms}
}

%MM2
@Article{AllingerKokImam1988,
  author =       {N. L. Allinger and R. Kok and M. R. Imam},
  volume =       {9},
  number =       {6},
  journal =      {J. Comp. Chem.},
  pages =        {591-595},
  year =         {1988},
  title =        {Hydrogen Bonding in {MM2}}
}

%MM2
@Article{LiiGallionBenderWikstromAllingerFlurchickTeeter1989,
  author =       {J.-H. Lii and S. Gallion and C. Bender and H. Wikstrom and N. L. Allinger and
                  K. M. Flurchick and M. M. Teeter},
  volume =       {10},
  number =       {4},
  journal =      {J. Comp. Chem.},
  pages =        {503-513},
  year =         {1989},
  title =        {Molecular Mechanics ({MM2}) Calculations on Peptides and on the Protein Crambin Using the Cyber 205}
}

%MM3
@Article{LiiAllinger1991,
  author =       {J.-H. Lii and N. L. Allinger},
  volume =       {12},
  number =       {2},
  journal =      {J. Comp. Chem.},
  pages =        {186-199},
  year =         {1991},
  title =        {The {MM3} Force Field for Amides, Polypeptides and Proteins}
}

%MM3
@Article{LiiAllinger1998,
  author =       {J.-H. Lii and N. L. Allinger},
  volume =       {19},
  number =       {9},
  journal =      {J. Comp. Chem.},
  pages =        {1001-1016},
  year =         {1998},
  title =        {Directional Hydrogen Bonding in the {MM3} Force Field. {II}.}
}

%MM4
@Article{AllingerChenLii1996,
  author =       {N. L. Allinger and K. Chen and J.-H. Lii},
  volume =       {17},
  number =       {5-6},
  journal =      {J. Comp. Chem.},
  pages =        {642-668},
  year =         {1996},
  title =        {An Improved Force Field ({MM4}) for Saturated Hydrocarbons}
}

%MM4
@Article{AllingerChenKatzenellenbogenWilsonAnstead1996,
  author =       {N.L. Allinger and K. Chen and J.A. Katzenellenbogen and S.R. Wilson and G.M. Anstead},
  volume =       {17},
  number =       {5-6},
  journal =      {J. Comp. Chem.},
  pages =        {747-755},
  year =         {1996},
  title =        {Hyperconjugative Effects on Carbon-Carbon Bond Lengths in Molecular Mechanics ({MM4})}
}

%MM4
@Article{AllingerFan1997,
  author =       {N.L. Allinger and Y. Fan},
  volume =       {18},
  number =       {15},
  journal =      {J. Comp. Chem.},
  pages =        {1827-1847},
  year =         {1997},
  title =        {Molecular Mechanics Studies ({MM4}) of Sulfides and Mercaptans}
}

%MM4
@Article{NevensChenAllinger1996,
  author =       {N. Nevens and K. Chen and N.L. Allinger},
  volume =       {17},
  number =       {5-6},
  journal =      {J. Comp. Chem.},
  pages =        {669-694},
  year =         {1996},
  title =        {Molecular Mechanics ({MM4}) Calculations on Alkenes}
}

%MM4
@Article{NevensLiiAllinger1996,
  author =       {N. Nevens and J.-H. Lii and N.L. Allinger},
  volume =       {17},
  number =       {5-6},
  journal =      {J. Comp. Chem.},
  pages =        {695-729},
  year =         {1996},
  title =        {Molecular Mechanics ({MM4}) Calculations on Conjugated Hydrocarbons}
}
 
%MM4
@Article{NevensAllinger1996,
  author =       {N. Nevens and N.L. Allinger},
  volume =       {17},
  number =       {5-6},
  journal =      {J. Comp. Chem.},
  pages =        {730-746},
  year =         {1996},
  title =        {Molecular Mechanics ({MM4}) Vibrational Frequency Calculations for Alkenes an Conjugated Hydrocarbons}
}

%MMFF94
@Article{Halgren1992,
  author =       {T.A. Halgren},
  volume =       {114},
  number =       {20},
  journal =      {J. Am. Chem. Soc.},
  pages =        {7827-7843},
  year =         {1992},
  title =        {The representation of the {van der Waals} ({vdW}) interactions in molecular mechanics force fields: potential form, combination rules, and
                  {vdW} parameters}}
}

%MMFF94
@Article{Halgren1996a,
  author =       {T. A. Halgren},
  volume =       {17},
  number =       {5-6},
  journal =      {J. Comp. Chem.},
  pages =        {490-519},
  year =         {1996},
  title =        {Merck Molecular Force Field. {I}. Basis, Form, Scope, Parameterization and Performance of {MMFF94}}
}

%MMFF94
@Article{Halgren1996b,
  author =       {T.A. Halgren},
  volume =       {17},
  number =       {5-6},
  journal =      {J. Comp. Chem.},
  pages =        {520-552},
  year =         {1996},
  title =        {Merck Molecular Force Field. {II}. {MMFF94} {van der Waals} and Electrostatic Parameters
                  for Intermolecular Interactions}
}

%MMFF94
@Article{Halgren1996c,
  author =       {T.A. Halgren},
  volume =       {17},
  number =       {5-6},
  journal =      {J. Comp. Chem.},
  pages =        {553-586},
  year =         {1996},
  title =        {Merck Molecular Force Field. {III}. Molecular Geometrics and Vibrational Frequencies for {MMFF94}}
}

%MMFF94
@Article{HalgrenNachbar1996,
  author =       {T.A. Halgren and R.B. Nachbar},
  volume =       {17},
  number =       {5-6},
  journal =      {J. Comp. Chem.},
  pages =        {587-615},
  year =         {1996},
  title =        {Merck Molecular Force Field. {IV}. Conformational Energies and Geometries}
}

%MMFF94
@Article{Halgren1996d,
  author =       {T.A. Halgren and R.B. Nachbar},
  volume =       {17},
  number =       {5-6},
  journal =      {J. Comp. Chem.},
  pages =        {616-641},
  year =         {1996},
  title =        {Merck Molecular Force Field. V. Extension of {MMFF94} using Experimental Data,
                  Additional Computational Data and Empirical Rules}
}

% Dreiding force field
@Article{MayoOlafsonGoddard1990,
  author =       {S.L. Mayo and B.D. Olafson and W.A. Goddard},
  volume =       {94},
  number =       {26},
  journal =      {J. Phys. Chem.},
  pages =        {8897-8909},
  year =         {1990},
  title =        {{DREIDING}: A Generic Force Field for Molecular Simulations}
}

% PCFF force field
@Article{SunMumbyMapleHagler1994,
  author =       {H. Sun and S. J. Mumby and J. R. Maple and A. T. Hagler},
  volume =       {116},
  number =       {7},
  journal =      {J. Am. Chem. Soc.},
  pages =        {2978-2987},
  year =         {1994},
  title =        {An ab Initio {CFF93} All-Atom Force Field for Polycarbonates}
}

% COMPASS 1.0 force field
@Article{SunRenFried1997,
  author =       {H. Sun and P. Ren and J.R. Fried},
  volume =       {8},
  number =       {1-2},
  journal =      {Comput. Theor. Polym. Sci.},
  pages =        {229-246},
  year =         {1998},
  title =        {The {COMPASS} force field: parameterization and validation for phosphazenes}
}

@Article{CoreShellModel,
  author =       {B.G. Dick and A.W. Overhauser},
  volume =       {112},
  number =       {1},
  journal =      {Phys. Rev.},
  pages =        {90-103},
  year =         {1958},
  title =        {Theory of the Dielectric Constants of Alkali Halide Crystals}
}

@Article{CatlowCormackTheobald1984,
  author =       {C.R.A. Catlow and A.N. Cormack and F. Theobald},
  volume =       {40},
  journal =      {Acta Cryst. B},
  pages =        {195-200},
  year =         {1984},
  title =        {Structure prediction of transition-metal oxides using energy-minimization techniques}
}

@Article{WoodleyBattleGaleCatlow1999,
  author =       {S.M. Woodley and P.D. Battle and J.D. Gale and C.R.A. Catlow},
  volume =       {1},
  number =       {10},
  journal =      {Phys. Chem. Chem. Phys.},
  pages =        {2535-2542},
  year =         {1999},
  title =        {The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation}
}

@Article{LightfootWoodcockMapleVillaescusaWright2000,
  author =       {P. Lightfoot and D.A. Woodcock and M.J. Maple and L.A. Villaescusa and P.A. Wright},
  volume =       {11},
  number =       {1},
  journal =      {J. Mater. Chem.},
  pages =        {212-216},
  year =         {2000},
  title =        {The widespread occurrence of negative thermal expansion in zeolites}
}

@Article{BarreraBrunoBarronAllan2005,
  author =       {G.D. Barrera and J.A.O. Bruno and T.H.K. Barron and N.L. Allan},
  volume =       {17},
  number =       {4},
  journal =      {J. Phys.: Conden. Matter},
  pages =        {217-252},
  year =         {2005},
  title =        {Negative Thermal Expansion}
}

@Article{AttfieldSleight1998,
  author =       {M.P. Attfield and A.W. Sleight},
  volume =       {10},
  number =       {7},
  journal =      {Chem. Mater.},
  pages =        {2013-2019},
  year =         {1998},
  title =        {Exceptional negative thermal expansion in AlPO$_4$-17}
}

@PhdThesis{Millward:Thesis:2006,
    author     =     {A. R. Millward},
    title     =     {{Adsorption of environmentally significant gases (H$_2$, CO$_2$, H$_2$S, CH$_4$) in metal-organic frameworks}},
    school     =     {The University of Michigan},
    address     =     {the United States of America},
    year     =     {2006}
}

@Article{MaryEvansVogtSleight1996,
  author =       {T.A. Mary and J.S.O. Evans and T. Vogt and A.W. Sleight},
  volume =       {272},
  number =       {5282},
  journal =      {Science},
  pages =        {90-92},
  year =         {1996},
  title =        {Negative thermal expansion from 0.3 to 1050 Kelvin in ZrW2O8}
}

@inproceedings{ParkGrosseKunstleveGraetschGies1996,
  author =       {S.H. Park and R.W. Grosse-Kunstleve, H. Graetsch and H. Gies},
  organization =      {Proceedings of the 11th IZA conference 1996},
  editor = {H. Chon and S.-K. Ihm and Y.S. Uh},
  pages =        {1989-1994},
  year =         {1996},
  title =        {The thermal expansion of the zeolites MFI, AFI, DOH, DDR, and MTN in their calcined and as synthesized form},
  publisher = {Elsevier},
  address = {Amsterdam}
}

@Article{WoodcockLightfootVillaescusaDiaz-CabanasCamblorEngberg1999,
  author =       {D.A. Woodcock and P. Lightfoot and L.A. Villaescusa and M.J. Diaz-Cabanas and M.A. Camblor and D. Engberg},
  volume =       {11},
  number =       {9},
  journal =      {Chem. Mater.},
  pages =        {2508-2514},
  year =         {1999},
  title =        {Negative thermal expansion in the siliceous zeolites chabazite and ITQ-4: A neutron powder diffraction study}
}

% CO2 EMP2 model
@Article{HarrisYung1995,
  author =       {J.G. Harris and K.H. Yung},
  volume =       {99},
  number =       {31},
  journal =      {J. Phys. Chem.},
  pages =        {12021-12024},
  year =         {1995},
  title =        {Carbon dioxides liquid-vapor coexistence cruve and critical properties as predicted by a simple molecular model}
}

@Article{ChempathClarkSnurr2003,
  author =       {S. Chempath and L.A. Clark and R.Q. Snurr},
  volume =       {118},
  number =       {16},
  journal =      {J. Chem. Phys.},
  pages =        {7635-7643},
  year =         {2003},
  title =        {Two general methods for grand canonical ensemble simulation of molecules with internal flexibility}
}

@Article{PerdewBurkeErnzerhof1996,
  author =       {J.P. Perdew and K. Burke and M. Ernzerhof},
  volume =       {77},
  number =       {18},
  journal =      {Phys. Rev. Lett.},
  pages =        {3865-3868},
  year =         {1996},
  title =        {Generalized gradient approximation made simple}
}

@Article{Bondi1964,
  author =       {A. Bondi},
  volume =       {68},
  number =       {3},
  journal =      {J. Phys. Chem.},
  pages =        {441},
  year =         {1964},
  title =        {{Van der Waals} volumes and radii}
}

@misc{VDW,
title = {{Van der Waals} is small, but it adds up.}
}

@misc{SteveJobs,
title={The actual quote is: "{D}esigning a product is keeping five thousand things in your brain and fitting them all together in new and different ways to get what you want.
{A}nd every day you discover something new that is a new problem or a new opportunity to fit these things together a little differently.
{A}nd it’s that process that is the magic."}
}

@misc{g03,
author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and
M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and T. Vreven and
K. N. Kudin and J. C. Burant and J. M. Millam and S. S. Iyengar and J. Tomasi and
V. Barone and B. Mennucci and M. Cossi and G. Scalmani and N. Rega and
G. A. Petersson and H. Nakatsuji and M. Hada and M. Ehara and K. Toyota and
R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and
H. Nakai and M. Klene and X. Li and J. E. Knox and H. P. Hratchian and J. B. Cross and
V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and
O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and
P. Y. Ayala and K. Morokuma and G. A. Voth and P. Salvador and J. J. Dannenberg and
V. G. Zakrzewski and S. Dapprich and A. D. Daniels and M. C. Strain and
O. Farkas and D. K. Malick and A. D. Rabuck and K. Raghavachari and
J. B. Foresman and J. V. Ortiz and Q. Cui and A. G. Baboul and S. Clifford and
J. Cioslowski and B. B. Stefanov and G. Liu and A. Liashenko and P. Piskorz and
I. Komaromi and R. L. Martin and D. J. Fox and T. Keith and M. A. Al-Laham and
C. Y. Peng and A. Nanayakkara and M. Challacombe and P. M. W. Gill and
B. Johnson and W. Chen and M. W. Wong and C. Gonzalez and J. A. Pople},
title = {Gaussian 03, \uppercase{R}evision \uppercase{C}.02},
note = {\uppercase{G}aussian, Inc., Wallingford, CT, 2004},
}

@Article{ReedCurtissWeinhold1988,
  author =       {A.E. Reed and L.A. Curtiss and F. Weinhold},
  volume =       {88},
  number =       {6},
  journal =      {Chem. Rev.},
  pages =        {899-926},
  year =         {1988},
  title =        {Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint}
}

@Article{Adams1983,
author = {D.J. Adams}, 
title = {ON THE USE OF THE {Ewald} SUMMATION IN COMPUTER-SIMULATION}, 
journal = {J. Chem. Phys.}, 
volume = {78}, 
number = {5}, 
pages = {2585-2590}, 
year = {1983}}

@Article{Nymand2000,
author = {T.W. Nymand and P. Linse}, 
title = {Ewald summation and reaction field methods for potentials with atomic charges, dipoles, and polarizabilities}, 
journal = {J. Chem. Phys.}, 
volume = {112}, 
number = {14}, 
pages = {6152-6160}, 
year = {2000}
}

@Article{Aguado2003,
author = {A. Aguado and P.A. Madden}, 
title = {Ewald summation of electrostatic multipole interactions up to the quadrupolar level}, 
journal = {J. Chem. Phys.}, 
volume = {119}, 
number = {14}, 
pages = {7471-7483}, 
year = {2003}}

@Article{Bogusz1998,
author = {S. Bogusz and T.E. Cheatham and B.R. Brooks}, 
title = {Removal of pressure and free energy artifacts in charged periodic systems via net charge corrections to the {Ewald} potential}, 
journal = {J. Chem. Phys.}, 
volume = {108}, 
number = {17}, 
pages = {7070-7084}, 
year = {1998}}

@Article{Vlugt2008,
author = {T.J.H. Vlugt and E. Garcia-Perez and D. Dubbeldam and S. Ban and S. Calero}, 
title = {Computing the heat of adsorption using molecular simulations: The effect of strong Coulombic interactions}, 
journal = {J. Chem. Theory. Comput.}, 
volume = {4}, 
number = {7}, 
pages = {1107-1118}, 
year = {2008}}

@Article{Wolf1999,
author = {D. Wolf and P. Keblinski and S.R. Phillpot and J. Eggebrecht},
title = {Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r(-1) summation},
journal = {J. Chem. Phys.}, 
volume = {110}, 
number = {17}, 
pages = {8254-8282}, 
year = {1999}}

@Article{BornvonKarman1912,
  author =       {M. Born and Th. {von Karman}},
  volume =       {13},
  number =       {},
  journal =      {Physik. Z.},
  pages =        {297-309},
  year =         {1912},
  title =        {Uber Schwingungen in Raumgittern}
}

@Article{MetropolisRosenbluthRosenbluthTellerTeller1953,
  author =       {N. Metropolis and A.W. Rosenbluth and M.N. Rosenbluth and A.H. Teller and E. Teller},
  volume =       {21},
  journal =      {J. Chem. Phys.},
  pages =        {1087-1092},
  year =         {1953},
  title =        {Equations of state calculations by fast computing machines}
}

@incollection{VallleauWhittington1977,
  author =       {J.P. Valleau and S.G. Whittington},
  title =        {A guide to {Monte Carlo} for statistical mechanics.\ 1.\ Highways},
  booktitle =    {Statistical Mechanics A. Modern Theoretical Chemistry},
  editor =       {B.J. Berne},
  address =      {},
  publisher =    {Plenum Press},
  year =         1977,
  volume =       {5},
  pages =        {137-168}
}

@Article{Adams1974,
  author =       {D.J. Adams},
  volume =       {28},
  number =       {5},
  journal =      {Mol. Phys.},
  pages =        {1241-1252},
  year =         {1974},
  title =        {Chemical potential of hard-sphere fluids by {Monte Carlo} methods}
}

@Article{NormanFilinov1969,
  author =       {G.E. Norman and V.S. Filinov},
  volume =       {7},
  journal =      {High Temp. USSR},
  pages =        {216-222},
  year =         {1969},
  title =        {Investigations of Phase Transitions by a {Monte Carlo} method}
}

@Article{WaltonLeVan2003,
  author =       {K.S. Walton and M.D. LeVan},
  volume =       {42},
  number =       {26},
  journal =      {Ind. Eng. Chem. Res.},
  pages =        {6938-6948},
  year =         {2003},
  title =        {Consistency of Energy and Material Balances for Bidisperse Particles in Fixed-Bed Adsorption and Related Applications}
}

@Article{TaluMyers2001,
  author =       {O. Talu and A.L. Myers},
  volume =       {47},
  number =       {5},
  journal =      {AIChE. J.},
  pages =        {1160-1168},
  year =         {2001},
  title =        {Molecular Simulation of Adsorption: {Gibbs} Dividing Surface and Comparison with Experiment}
}

@Article{Kooijman1995,
  author =       {H.A. Kooijman and R. Taylor},
  volume =       {41},
  number =       {8},
  journal =      {AIChE J.},
  pages =        {1852-1863},
  year =         {1995},
  title =        {A dynamic nonequilibrium model for dynamic simulation of tray distillation-columns}
}

@Article{Michelsen1976,
  author =       {M. Michelsen},
  volume =       {22},
  number =       {3},
  journal =      {AIChE J.},
  pages =        {594-597},
  year =         {1976},
  title =        {An efficient general purpose method for the intergration of stiff ordinary differential equations}
}

@Article{Bulirsch1966,
  author =       {R. Bulirsch and J. Stoer},
  volume =       {8},
  number =       {1},
  journal =      {Numer. Math.},
  pages =        {1-14},
  year =         {1966},
  title =        {Numerical treatment of ordinary differential equations by extrapolation methods}
}

@Article{KrishnavanBaten2011,
  author =       {R. Krishna and J.M {van Baten}},
  volume =       {377},
  number =       {1-2},
  journal =      {J. Membr. Sci.},
  pages =        {249-260},
  year =         {2011},
  title =        {Investigating the potential of {MgMOF-74} membranes for {CO2} capture}
}

@Article{Bloch2012,
author = {E.D. Bloch and W.L. Queen and R. Krishna and J.M. Zadrozny and C.M. Brown and J.R. Long},
title = {Hydrocarbon Separations in a Metal-Organic Framework with Open Iron({II}) Coordination Sites},
journal = {Science},
volume = {335},
pages = {1606-1610},
year = {2012}}

@Article{He2012,
author = {Y. He and R. Krishna and B. Chen},
title = {Metal-Organic Frameworks with Potential for Energy-Efficient Adsorptive Separation of Light Hydrocarbons},
journal = {Energy Environ. Sci.},
volume = {5},
pages = {9107-9120},
year = {2012}}

@Article{Wu2012,
author = {H. Wu and K. Yao and Y. Zhu and B. Li and Z. Shi and R. Krishna},
title = {{Cu-TDPAT}, an rht-type Dual-Functional Metal–Organic Framework Offering Significant Potential for Use in {H2} and Natural Gas Purification Processes Operating at High Pressures},
journal = {J. Phys. Chem. C},
volume = {116},
pages = {16609-16618},
year = {2012}}

@Article{KrishnaLong2011,
author = {R. Krishna and J.R. Long},
title = {Screening metal-organic frameworks by analysis of transient breakthrough of gas mixtures in a fixed bed adsorber},
journal = {J. Phys. Chem. C},
volume = {115},
number = {26},
pages = {12941-12950},
year = {2011}}

@Article{KrishnaCaleroSmit2003,
  author =       {R. Krishna and S. Calero and B. Smit},
  volume =       {88},
  number =       {1-3},
  journal =      {Chem. Eng. J.},
  pages =        {81-94},
  year =         {2002},
  title =        {Investigation of Entropy effects during Sorption of Mixtures of Alkanes in {MFI} zeolite}
}

@Article{KrishnaBaur2003a,
  author =       {R. Krishna and R. Baur},
  volume =       {33},
  number =       {3},
  journal =      {Sep. Purif. Technol.},
  pages =        {213-253},
  year =         {2008},
  title =        {Modelling issues in zeolite based separation processes}
}

@misc{KrishnaBaur2003b,
  author =       {R. Krishna and R. Baur},
  volume =       {},
  journal =      {University of Amsterdam},
  pages =        {},
  year =         {2003},
  title =        {}
}

@Article{GelbGubbins1999,
author = {L.D. Gelb and K.E. Gubbins},
title = {Pore size distributions in porous glasses: A computer simulation study},
journal = {Langmuir},
volume = {15},
number = {2},
pages = {305-308},
year = {1999}}


@Article{Duren2004,
author = {T. Duren and L. Sarkisov and O.M. Yaghi and R.Q. Snurr},
title = {Design of new materials for methane storage},
journal = {Langmuir},
volume = {20},
number = {7},
pages = {2683-2689},
year = {2004}}

@Article{Sarkisov2004,
author = {L. Sarkisov and T. Duren and R.Q. Snurr},
title = {Molecular modelling of adsorption in novel nanoporous metal-organic materials},
journal = {Mol. Phys.},
volume = {102},
number = {2},
pages = {211-221},
year = {2004}}

@Article{BezusKiselevLopatkinDu1978,
  author =       {A.G. Bezus and A.V. Kiselev and A.A. Lopatkin and P.Q.J. Du},
  volume =       {74},
  journal =      {J. Chem. Soc., Faraday Trans. II},
  pages =        {367-379},
  year =         {1978},
  title =        {Molecular statistical calculation of the thermodynamic adsorption characteristics of zeolites using the
                  atom-atom approximation. Part 1 -- Adsorption of methane by zeolite {NaX}}
}

@Article{IdentityMove,
  author =       {M.G. Martin and J.I. Siepmann},
  volume =       {119},
  number =       {38},
  journal =      {J. Am. Chem. Soc.},
  pages =        {8921-8924},
  year =         {1997},
  title =        {Predicting multicomponent phase equilibria and free energies of transfer for alkanes by molecular simulation}
}

@Article{IdentityMoveAcceptance,
  author =       {A.Z. Panagiotopoulos},
  volume =       {10},
  number =       {2},
  journal =      {Int. J. Thermophys.},
  pages =        {447-457},
  year =         {1989},
  title =        {Exact calculations of fluid-phase equilibria by {Monte-Carlo} simulation in a new statistical ensemble}
}

@Article{Karavias1991,
  author =       {F. Karavias and A.L. Myers},
  volume =       {7},
  journal =      {Langmuir},
  pages =        {3118-3126},
  year =         {1991},
  title =        {Isosteric heats of multicomponent adsorption - thermodynamics and computer-simulations}
}

@Article{FordDubbeldamSnurr2009,
  author =       {D.C. Ford and D. Dubbeldam and R.Q. Snurr},
  volume =       {11},
  journal =      {Diffusion Fundamentals III},
  pages =        {1-8},
  year =         {2009},
  title =        {The effect of framework flexibility on diffusion of small molecules in the metal-organic framework {IRMOF-1}}
}

@Article{Dubbeldam2009a,
  author =       {D. Dubbeldam and D.C. Ford and D.E. Ellis and R. Q. Snurr},
  volume =       {35},
  number =       {12-13},
  journal =      {Mol. Simulat.},
  pages =        {1084-1097},
  year =         {2009},
  title =        {A new perspective on the order-n algorithm for computing correlation functions}
}

@Article{Wood1968,
  author =       {W.W. Wood},
  volume =       {48},
  number =       {1},
  journal =      {J. Chem. Phys.},
  pages =        {415-434},
  year =         {1968},
  title =        {{Monte Carlo} calculations for hard disks in the isothermal-isobaric ensemble}
}

@Article{Wood1970,
  author =       {W.W. Wood},
  volume =       {52},
  number =       {2},
  journal =      {J. Chem. Phys.},
  pages =        {729-741},
  year =         {1970},
  title =        {{NpT} ensemble {Monte Carlo} calculations for the hard disk fluid}
}

@incollection{Frenkel1988,
  author =       {D. Frenkel},
  title =        {{Monte Carlo} Simulations},
  booktitle =    {Computer Modelling of Fluids Polymers and Solids},
  editor =       {C.R.A. Catlow and S.C. Parker and M.P. Allen},
  address =      {Netherlands},
  publisher =    {Springer},
  year =         1988,
  chapter =      {4},
  pages =        {83-124}
}

@Article{WolfLeeDavidFayRay1993,
  author =       {R.J. Wolf and M.W. Lee and R.C. Davis and P.J. Fay and J.R. Ray},
  volume =       {48},
  number =       {17},
  journal =      {Phys. Rev. B},
  pages =        {12415-12418},
  year =         {1993},
  title =        {Pressure-composition isotherms for palladium hydride}
}

@incollection{Panagiotopoulos1995,
  author =       {A.Z. Panagiotopoulos},
  title =        {Gibbs ensemble techniques},
  booktitle =    {Observation, prediction and simulation of phase transitions in complex fluids},
  editor =       {M. Baus, L.R. Rull and J.P. Ryckaert},
  address =      {Netherlands},
  publisher =    {Kluwer Academic},
  year =         {1995},
  volume =       {NATO ASI Series C,460},
  pages =        {463-501}
}

@incollection{Ray2005,
  author =       {J. Ray},
  title =        {Ensembles and Computer Simulation Calculation of Response Functions},
  booktitle =    {Handbook of Materials Modeling},
  editor =       {S. Yip},
  address =      {Netherlands},
  publisher =    {Springer},
  year =         2005,
  chapter =      {12},
  pages =        {729-743}
}

@Article{Guggenheim1939,
  author =       {E.A. Guggenheim},
  volume =       {7},
  number =       {2},
  journal =      {J. Chem. Phys.},
  pages =        {103-107},
  year =         {1939},
  title =        {Grand Partition Functions and So-Called ``Thermodynamic Probability''}
}

@Article{Momany1978,
  author = {F.A. Momany}, 
  title = {Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acid}, 
  journal = {J. Phys. Chem.}, 
  volume = {82}, 
  number = {5}, 
  pages = {592-601}, 
  year = {1978}
}

@Article{Cox1981,
  author = {S.R. Cox and D.E. Williams}, 
  title = {Representation of the molecular electrostatic potential by a net atomic charge model}, 
  journal = {J. Comput. Chem.},
  volume = {2}, 
  number = {3}, 
  pages = {304-323}, 
  year = {1981}
}

@Article{Myers2002,
author = {A.L. Myers and P.A. Monson}, 
title = {Adsorption in porous materials at high pressure: Theory and experiment}, 
journal = {Langmuir}, 
volume = {18}, 
number = {26}, 
pages = {10261-10273}, 
year = {2002}}


@Article{Mertens2009,
author = {F.O. Mertens}, 
title = {Determination of absolute adsorption in highly ordered porous media}, 
journal = {Surface Science}, 
volume = {603}, 
number = {10-12}, 
pages = {1979-1984}, 
year = {2009}}

@Article{Sakurovs2009,
author = {R. Sakurovs and S. Day and R. Weir},
title = {Causes and consequences of errors in determining sorption capacity of coals for carbon dioxide at high pressure},
journal = {Int. J. Coal. Geol.},
volume = {77}, 
number = {1-2}, 
pages = {16-22}, 
year = {2009}}


@Article{Snurr2004,
  author =       {R.Q. Snurr and J.T. Hupp and S.T. Nguyen},
  volume =       {50},
  number =       {6},
  journal =      {AIChE J.},
  pages =        {1090-1095},
  year =         {2004},
  title =        {Prospects for nanoporous metal-organic materials in advanced
                  separations processes}
}

@Article{Ferey2008,
  author =       {G. F\'erey},
  volume =       {37},
  number =       {1},
  journal =      {Chem. Soc. Rev.},
  pages =        {191-214},
  year =         {2008},
  title =        {Hybrid porous solids: past, present, future}
}


@Article{Haldoupis2012,
  author =       {E. Haldoupis and S. Nair and D.S. Sholl},
  volume =       {134},
  number =       {9},
  journal =      {J. Am. Chem. Soc.},
  pages =        {4313-4323},
  year =         {2012},
  title =        {Finding {MOFs} for highly selective {CO2/N2} adsorption using materials screening based on efficient assignment of atomic point charges}
}

@Article{Wu2011,
  author =       {D. Wu and C.C. Wang and B. Liu and D.H. Liu and Q.Y. Yang and C.L. Zhong},
  volume =       {58},
  number =       {7},
  journal =      {AIChE J.},
  pages =        {2078-2084},
  year =         {2012},
  title =        {Large-scale computational screening of metal-organic frameworks for {CH4/H2} separation}
}

@Article{deClippl2012,
  author =       {F. {de Clippel} and A. Harkiolakis and X. Ke and T. Vosch and G. {Van Tendeloo} and G.V. Baron and P.A. Jacobs and J.F.M. Denayer and B.F. Sels},
  volume =       {46},
  number =       {6},
  journal =      {Chem. Comm.},
  pages =        {928-930},
  year =         {2010},
  title =        {Molecular sieve properties of mesoporous silica with intraporous nanocarbon}
}


@Article{Krishna2007,
  author =       {R. Krishna and J.M. {van Baten}},
  volume =       {55},
  number =       {2},
  journal =      {Sep. Purif. Techol.},
  pages =        {246-255},
  year =         {2007},
  title =        {Screening of zeolite adsorbents for separation of hexane isomers: A molecular simulation study}
}

@Article{COF-1-5,
author = {A.P. C\^ot\'e and A.I. Benin and N.W. Ockwig and M. {O'Keeffe} A.J. Matzger and O.M. Yaghi},
title = {Porous, crystalline, covalent organic frameworks},
journal = {Science},
volume = {310},
number = {5751},
pages = {1166-1170},
year = {2005}}

@Article{COF-102-103-105-108,
author = {H.M. El-Kaderi and J.R. Hunt and J.L. Mendoza-Cort\'es and A.P. C\^ot\'e and R.E. Taylor and M. {O'Keeffe} and O.M. Yaghi},
title = {Designed synthesis of {3D} covalent organic frameworks},
journal = {Science},
volume = {316},
number = {5822},
pages = {268-272},
year = {2007}}

@Article{ZIF-68-69-71-77,
author = {R. Banerjee and A. Phan and B. Wang and C. Knobler and H. Furukawa and M. {O'Keeffe} and O.M. Yaghi},
title = {High-throughput synthesis of zeolitic imidazolate frameworks and application to {CO2} capture},
journal = {Science},
volume = {319},
number = {5865},
pages = {939-943},
year = {2008}}

@Article{ZIF-8-10,
author = {K.S. Park and Z. Ni and A.P. C\^ot\'e and J.Y. Choi and R.D. Huang and F.J. Uribe-Romo and H.K. Chae and M. {O'Keeffe} and O.M. Yaghi},
title = {Exceptional chemical and thermal stability of zeolitic imidazolate frameworks},
journal = {P. Natl. Acad. Sci. USA},
volume = {103},
number = {27},
pages = {10186-10191},
year = {2006}}

@Article{Wilmer2011a,
  author = {C.E. Wilmer and M. Leaf and C.Y. Lee and O.K. Farha and B.G. Hauser and J.T. Hupp and R.Q. Snurr},
  title = {Large-scale screening of hypothetical metal-organic frameworks},
  journal = {Nat. Chem.},
  volume = {4},
  number = {2},
  pages = {83-89},
  year = {2012}
}

@Article{Wilmer2011b,
  author = {C.E. Wilmer and R.Q. Snurr}, 
  title = {Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration}, 
  journal = {Chem. Eng. J.}, 
  volume = {171}, 
  number = {3}, 
  pages = {775-781}, 
  year = {2011}
}

@Article{Wilmer2012,
  author = {C.E. Wilmer and K.C. Kim and R.Q. Snurr}, 
  title = {An Extended Charge Equilibration Method},
  journal = {J. Phys. Chem. Lett.},
  volume = {3}, 
  number = {17}, 
  pages = {2506-2511}, 
  year = {2012}
}

@Article{Rappe1991,
  author = {A.K. Rappe and W.A. Goddard}, 
  title = {CHARGE EQUILIBRATION FOR MOLECULAR-DYNAMICS SIMULATIONS}, 
  journal = {J. Phys. Chem.}, 
  volume = {95}, 
  number = {8}, 
  pages = {3358-3363}, 
  year = {1991}
}

@Article{Tafipolsky2009,
  author = {M. Tafipolsky and R. Schmid}, 
  title = {Systematic First Principles Parameterization of Force Fields for Metal-Organic Frameworks using a Genetic Algorithm Approach}, 
  journal = {J. Phys. Chem. B}, 
  volume = {113}, 
  number = {5}, 
  pages = {1341-1352}, 
  year = {2009}
}

@Article{Tafipolsky2009a,
  author = {M. Tafipolsky and R. Schmid}, 
  title = {A Consistent Force Field for the Carboxylate Group}, 
  journal = {J. Chem. Theory. Comput.}, 
  volume = {5}, 
  number = {10}, 
  pages = {2822-2834}, 
  year = {2009}
}

@Article{Tafipolsky2010,
  author = {M. Tafipolsky and S. Amirjalayer and R. Schmid}, 
  title = {First-Principles-Derived Force Field for Copper Paddle-Wheel-Based Metal-Organic Frameworks}, 
  journal = {J. Phys. Chem. C}, 
  volume = {114}, 
  number = {34}, 
  pages = {14402-14409}, 
  year = {2010}
}

@Article{Krishna2012,
author = {R. Krishna}, 
title = {Adsorptive separation of {CO2/CH4/CO} gas mixtures at high pressures}, 
journal = {Micropor. Mesopor. Mat.}, 
volume = {156}, 
number = {}, 
pages = {217-223}, 
year = {2012}}

@Article{Krishna2011a,
author = {R. Krishna and J.M. {van Baten}}, 
title = {Investigating the potential of {MgMOF-74} membranes for {CO2} capture}, 
journal = {J. Membrane Sci.}, 
volume = {377}, 
number = {1-2}, 
pages = {249-260}, 
year = {2011}}

@Article{Dietzel2009,
author = {P.D.C. Dietzel and V. Besikiotis and R. Blom}, 
title = {Application of metal-organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide}, 
journal = {J. Mater. Chem.}, 
volume = {19}, 
number = {39}, 
pages = {7362-7370}, 
year = {2009}}

@Article{Herm2011,
author = {Z.R. Herm and J.A. Swisher and B. Smit and R. Krishna and J.R. Long}, 
title = {Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture}, 
journal = {J. Am. Chem. Soc.}, 
volume = {133}, 
number = {15}, 
pages = {5664-5667}, 
year = {2011}}

@misc{Dubbeldam2012,
author = {D. Dubbeldam and  R. Krishna and S. Calero and A.O. Yazaydin},
title = {{\it In Silico} Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers}, 
journal = {ngew. Chem. Int. Ed.}, 
volume = {}, 
number = {}, 
pages = {}, 
year = {2012}}

@Article{Krishna2010a,
  author = {R. Krishna and J.M. {van Baten}}, 
  title = {Comment on ``Modeling Adsorption and Self-Diffusion of Methane in {LTA} Zeolites: The Influence of Framework Flexibility''}, 
  journal = {J. Phys. Chem. C}, 
  volume = {114}, 
  number = {41}, 
  pages = {18017-18021}, 
  year = {2010}
}

@Article{Krishna2010b,
  author = {R. Krishna and J.M. {van Baten}}, 
  title = {Highlighting a Variety of Unusual Characteristics of Adsorption and Diffusion in Microporous Materials Induced by Clustering of Guest Molecules}, 
  journal = {Langmuir}, 
  volume = {26}, 
  number = {11}, 
  pages = {8450-8463}, 
  year = {2010}
}

@Article{Krishna2011b,
  author = {R. Krishna and J.M. {van Baten}}, 
  title = {A rationalization of the Type {IV} loading dependence in the {Karger-Pfeifer} classification of self-diffusivities}, 
  journal = {Micropor. Mesopor. Mat.},
  volume = {142}, 
  number = {2-3}, 
  pages = {745-748}, 
  year = {2011}
}

@Article{Garcia-Sanchez2007,
  author = {A. Garcia-Sanchez and E. Garcia-Perez and D. Dubbeldam and R. Krishna and S. Calero}, 
  title = {A simulation study of alkanes in {Linde Type A} zeolites}, 
  journal = {Adsorpt. Sci. Technol.}, 
  volume = {25}, 
  number = {6}, 
  pages = {417-427}, 
  year = {2007}
}

@Article{Krishna2010c,
  author = {R. Krishna and J.M. {van Baten}}, 
  title = {Comment on Comparative Molecular Simulation Study of {CO2/N2} and {CH4/N2} Separation in Zeolites and Metal-Organic Frameworks}, 
  journal = {Langmuir}, 
  volume = {26}, 
  number = {4}, 
  pages = {2975-2978}, 
  year = {2010}
}

@Article{Han2012,
  author = {S.G. Han and Y.G. Huang and T. Watanabe and Y. Dai and K.S. Walton and S. Nair and D.S. Sholl and J.C. Meredith}, 
  title = {High-Throughput Screening of Metal-Organic Frameworks for {CO2} Separation}, 
  journal = {Acs. Comb. Sci.}, 
  volume = {14}, 
  number = {4}, 
  pages = {263-267}, 
  year = {2012}
}

@Article{Levesque1993,
  author = {D. Levesque and L. Verlet},
  title = {Molecular-dynamics and time reversibility},
  journal = {J. Stat. Phys.}, 
  volume = {72}, 
  number = {3-4}, 
  pages = {519–537}, 
  year = {1993}
}

@Article{Flyvbjerg1989,
  author = {H. Flyvbjerg and H.G. Petersen},
  title = {Error estimates on averages of correlated data},
  journal = {J. Chem. Phys.}, 
  volume = {91}, 
  number = {1}, 
  pages = {461–466}, 
  year = {1990}
}

@Article{Martin2001,
  author =       {M. G. Martin and A. P. Thompson and T. M. Nenoff},
  volume =       {114},
  number =       {16},
  journal =      {J. Chem. Phys.},
  pages =        {7174-7181},
  year =         {2001},
  title =        {Effect of pressure, membrane thickness, and placement of control volumes
                  on the flux of methane through thin sililcalite membranes: A dual
                  control volume grand canonical molecular dynamics study}
}

@Article{Chen1997,
  author = {Z.M. Chen and T. Cagin and W.A. Goddard}, 
  title = {Fast Ewald sums for general {van der Waals} potentials}, 
  journal = {J. Comput. Chem.}, 
  volume = {18}, 
  number = {11}, 
  pages = {1365-1370}, 
  year = {1997}
}

@Article{Karasawa1989,
  author = {N. Karasawa and W.A. Goddard},
  title = {Acceleration of convergence for lattice sums},
  journal = {J. Phys. Chem.}, 
  volume = {93}, 
  number = {21}, 
  pages = {7320-7327}, 
  year = {1989}
}

@Article{DeLeeuw1980,
  author = {S.W. {de Leeuw} and J.W. Perram and E.R. Smith}, 
  title = {SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS\ .1.\ LATTICE SUMS AND DIELECTRIC-CONSTANTS}, 
  journal = {P. Roy. Soc. Lond. A Mat.}, 
  volume = {373}, 
  number = {1752}, 
  pages = {27-56}, 
  year = {1980}
}

@Article{AmirjalayerSchmid2008,
  author =       {S. Amirjalayer and R. Schmid},
  volume =       {112},
  number =       {7},
  journal =      {J. Phys. Chem. C},
  pages =        {14980-14987},
  year =         {2008},
  title =        {Conformational isomerism in the isoreticular metal organic framework family: A force field investigation}
}

@Article{TafipolskyAmirjalayerSchmid2008,
  author =       {M. Tafipolsky and S. Amirjalayer and R. Schmid},
  volume =       {28},
  number =       {7},
  journal =      {J. Comp. Chem.},
  pages =        {1169-1176},
  year =         {2007},
  title =        {Ab initio parametrized {MM3} force field for the metal-organic framework {MOF-5}}
}

@Article{AmirjalayerTafipolskySchmid2007,
  author =       {S. Amirjalayer and M. Tafipolsky and R. Schmid},
  volume =       {46},
  number =       {3},
  journal =      {Angew. Chem. Int. Ed.},
  pages =        {463-466},
  year =         {2007},
  title =        {Molecular dynamics simulation of benzene diffusion in {MOF-5}: Importance of lattice dynamics}
}

@Article{DubbeldamFrostWaltonSnurr2007,
  author =       {D. Dubbeldam and H. Frost and K.S. Walton and R.Q. Snurr },
  volume =       {261},
  number =       {1},
  journal =      {Fluid Phase Equilibria},
  pages =        {152-161},
  year =         {2007},
  title =        {Molecular simulation of adsorption sites of light gases in the metal-organic framework {IRMOF-1}}
}

@Article{HuangMcGaugheyKaviany2007,
  author =       {B.L. Huang and A.J.H. McGaughey and M. Kaviany},
  volume =       {50},
  number =       {3-4},
  journal =      {Int. J. Heat Mass Transfer},
  pages =        {393-404},
  year =         {2007},
  title =        {Thermal conductivity of metal-organic framework 5 ({MOF-5}): Part {I}.\ Molecular dynamics simulations}
}

@Article{Schroder1996,
  author = {K.P. Schroder and J. Sauer}, 
  title = {Potential functions for silica and zeolite catalysts based on ab initio calculations.\ 3.\ A shell model ion pair potential for silica and aluminosilicates}, 
  journal = {J. Phys. Chem.}, 
  volume = {100}, 
  number = {26}, 
  pages = {11043-11049}, 
  year = {1996}
}

@Article{Krishna2011c,
  author = {R. Krishna and J.M. {van Baten}}, 
  title = {{\it In silico} screening of metal-organic frameworks in separation applications}, 
  journal = {Phys. Chem. Chem. Phys.}, 
  volume = {13}, 
  number = {22}, 
  pages = {10593-10616}, 
  year = {2011}
}

@Article{Severson2007,
  author = {B.L. Severson and R.Q. Snurr}, 
  title = {{Monte Carlo} simulation of $n$-alkane adsorption isotherms in carbon slit pores}, 
  journal = {J. Chem. Phys.}, 
  volume = {126}, 
  number = {13}, 
  pages = {Artn. 134708}, 
  year = {2007}
}

@Article{VandenBroeke1995b,
  author = {L.J.P. {Van den Broeke} and R. Krishna},
  title = {Experimental verification of the {Maxwell-Stefan} theory for micropore diffusion},
  journal = {Chem. Eng. Sci.},
  volume = {50},
  number = {16},
  pages = {2507-2522},
  year = {1995}
}

@Article{Barcia2011,
  author = {P.S. B\'arcia and D. Guimar{\~a}es and P.A.P. Mendes and J.A.C. Silva and V. Guillerm and H. Chevreau and C. Serre and A.E. Rodrigues},
  title = {Reverse shape selectivity in the adsorption of hexane and xylene isomers in {MOF UiO-66}},
  journal = {Micropor. Mesopor. Mat.},
  volume = {139},
  number = {1-3},
  pages = {67-73},
  year = {2011}
}

@Article{Krishna2000,
  author = {R. Krishna},
  title = {Diffusion of binary mixtures in microporous materials: overshoot and roll-up phenomena},
  journal = {Int. Comm. Heat Mass Transfer},
  volume = {27},
  number = {7},
  pages = {893-902},
  year = {2000}
}

@Article{Jiang2012a,
  author = {J. Jiang},
  title = {Recent development of {\it in silico} molecular modeling for gas and liquid separations in metal-organic frameworks},
  journal = {Current Opinions in Chemical Engineering},
  volume = {1},
  number = {2},
  pages = {138-144},
  year = {2012}
}

@Article{Bae2011,
  author = {Y.S. Bae and R.Q. Snurr}, 
  title = {Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture}, 
  journal = {Angew. Chem. Int. Ed.}, 
  volume = {50}, 
  number = {49}, 
  pages = {11586-11596}, 
  year = {2011}
}

@Incollection{Jiang2012b,
  author = {J. Jiang}, 
  title = {Metal-organic frameworks for {CO2} capture: what are learned from molecular simulations}, 
  booktitle = {Coordination Polymers and Metal Organic Frameworks}, 
  editor = {O.L. Ortiz and L.D. Ramirez}, 
  publisher = {Nova Science Publishers}, 
  pages = {225-247}, 
  year = {2012}
}

@Article{Keskin2010,
  author = {S. Keskin and T.M. {van Heest} and D.S. Sholl}, 
  title = {Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations?}, 
  journal = {ChemSusChem}, 
  volume = {3}, 
  number = {8}, 
  pages = {879-891}, 
  year = {2010}
}

@Article{Li2011,
  author = {J.R. Li  and Y.G. Ma and M.C. McCarthy and J. Sculley and J.M. Yu and H.K. Jeong and P.B. Balbuena and H.C. Zhou}, 
  title = {Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks}, 
  journal = {Coordin. Chem. Rev.}, 
  volume = {255}, 
  number = {15-16}, 
  pages = {1791-1823}, 
  year = {2011}
}

@Article{Long2009,
  author = {J.R. Long and O.M. Yaghi}, 
  title = {The pervasive chemistry of metal-organic frameworks}, 
  journal = {Chem. Soc. Rev.}, 
  volume = {38}, 
  number = {5}, 
  pages = {1213-1214}, 
  year = {2009}
}

@Article{Ferey2011,
  author = {G. F\'erey and C. Serre and T. Devic and G. Maurin and H. Jobic and P.L. Llewellyn and G. {de Weireld} and A. Vimont and M. Daturi and J.S. Chang}, 
  title = {Why hybrid porous solids capture greenhouse gases?}, 
  journal = {Chem. Soc. Rev.}, 
  volume = {40}, 
  number = {2}, 
  pages = {550-562}, 
  year = {2011}
}

@Article{Alessandro2010,
  author = {D.M. {D'Alessandro} and B. Smit and J.R. Long}, 
  title = {Carbon Dioxide Capture: Prospects for New Materials}, 
  journal = {Angew. Chem. Int. Ed.}, 
  volume = {49}, 
  number = {35}, 
  pages = {6058-6082}, 
  year = {2010}
}

@Article{Low2009,
  author = {J.J. Low and A.I. Benin and P. Jakubczak and J.F. Abrahamian and S.A. Faheem and R.R. Willis}, 
  title = {Virtual High Throughput Screening Confirmed Experimentally: Porous Coordination Polymer Hydration}, 
  journal = {J. Am. Chem. Soc.}, 
  volume = {131}, 
  number = {43}, 
  pages = {15834-15842}, 
  year = {2009}
}

@Article{Yazaydin2009,
  author = {A.O. Yazaydin and R.Q. Snurr and T.H. Park and K. Koh and J. Liu and M.D. LeVan and A.I. Benin and P. Jakubczak and M. Lanuza and D.B. Galloway and J.J. Low and R.R. Willis}, 
  title = {Screening of Metal-Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach}, 
  journal = {J. Am. Chem. Soc.}, 
  volume = {131}, 
  number = {51}, 
  pages = {18198-18199}, 
  year = {2009}
}

@Article{Siepmann1990,
  author =       {J.I. Siepmann},
  volume =       {70},
  number =       {6},
  journal =      {Mol. Phys.},
  pages =        {1145-1158},
  year =         {1990},
  title =        {A method for the direct calculation of chemical-potentials for dense chain systems}
}

@Article{SiepmannFrenkel1992,
  author =       {J.I. Siepmann and D. Frenkel},
  volume =       {75},
  number =       {1},
  journal =      {Mol. Phys.},
  pages =        {59-70},
  year =         {1992},
  title =        {{Configurational Bias Monte-Carlo} - A new sampling scheme for flexible chains}
}

@Article{FrenkelMooijSmit1992,
  author =       {D. Frenkel and G.C.A.M. Mooij and B. Smit},
  volume =       {4},
  number =       {12},
  journal =      {J. Phys.: Condens. Matter},
  pages =        {3053-3076},
  year =         {1992},
  title =        {Novel scheme to study structural and thermal-properties of continuously deformable molecules}
}

@Article{LasodePabloSuter1992,
  author =       {M. Laso an J.J. {de Pablo} and U.W. Suter},
  volume =       {97},
  number =       {4},
  journal =      {J. Phys.: Condens. Matter},
  pages =        {2817-2819},
  year =         {1992},
  title =        {Simulation of phase-equilibria for chain molecules}
}

@Article{SiepmannMcDonald1992,
  author =       {J.I. Siepmann and I.R. McDonald},
  volume =       {75},
  number =       {2},
  journal =      {Mol. Phys.},
  pages =        {255-259},
  year =         {1992},
  title =        {{Monte-Carlo} simulation of mixed monolayers}
}

@Article{MartinThompson2004,
  author =       {M.G. Martin and A.P. Thompson},
  volume =       {217},
  number =       {},
  journal =      {Fluid Phase Equilib.},
  pages =        {105-110},
  year =         {2004},
  title =        {Industrial property prediction using {Towhee} and {LAMMPS}}
}

@Article{Grimme2006,
  author =       {S. Grimme},
  volume =       {124},
  number =       {3},
  journal =      {J. Chem. phy.},
  pages =        {art.\ no.\ 034108},
  year =         {2006},
  title =        {Semiempirical hybrid density functional with perturbative second-order correlation}
}

@Article{Grimme2004,
  author =       {S. Grimme},
  volume =       {25},
  number =       {12},
  journal =      {J. Comput. Chem.},
  pages =        {1463-1473},
  year =         {2004},
  title =        {Accurate description of {van der Waals} complexes by density functional theory including empirical corrections}
}

@Article{Dzubak2012,
  author = {A.L. Dzubak and L.-C. Lin and J. Kim and J.A. Swisher and R. Poloni and S.N. Maximoff and B. Smit and L. Gagliardi}, 
  title = {Ab Initio carbon capture in open-site metal-organic frameworks}, 
  journal = {Nat. Chem.}, 
  volume = {}, 
  number = {}, 
  pages = {}, 
  year = {2012}
}

@Article{VanWorkum2006,
  author =       {K. {van Workum} and G. Gao and J.D. Schall and J.A. Harrison},
  volume =       {125},
  number =       {},
  journal =      {J. Chem. Phys.},
  pages =        {144506},
  year =         {2006},
  title =        {Expressions for the Stress and Elasticity Tensors for Angle-Dependent Potentials}
}

@Article{ChakrabartiWales2009,
  author =       {D. Chakrabarti and D.J. Wales},
  volume =       {11},
  number =       {12},
  journal =      {Phys. Chem. Chem. Phys.},
  pages =        {1970-1976},
  year =         {2009},
  title =        {Simulations of Rigid Bodies in an Angle-Axis Framework}
}

@BOOK{DynamoBook,
   author = {M.J. Field},
   publisher = {Cambridge University Press},
   title = {A Practical Introduction to the Simulation of Molecular Systems},
   address = {New York},
   year = {1999}
}

@BOOK{Kuipers1999,
   author = {J.B. Kuipers},
   publisher = {Princton University Press},
   title = {Quaternions and Rotation Sequences},
   address = {New Jersey, USA},
   year = {1999}
}

@BOOK{Kohanoff1999,
   author = {J. Kohanoff},
   publisher = {Cambridge University Press},
   title = {Electronic Structure Calcalutions for Solids and Molecules},
   address = {Cambridge, UK},
   year = {1999}
}

@BOOK{Marx2009,
   author = {D. Marx and J. Hutter},
   publisher = {Cambridge University Press},
   title = {Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods},
   address = {New York, USA},
   year = {2009}
}

@BOOK{Ruthven1994,
   author = {D.M. Ruthven and S. Farooq and K.S. Knaebel},
   publisher = {John Wiley \& Sons, Inc.},
   title = {Pressure Swing Adsorption},
   address = {New Jersey, USA},
   year = {1994}
}

@BOOK{Ruthven1984,
   author = {D.M. Ruthven},
   publisher = {John Wiley \& Sons, Inc.},
   title = {Principles of Adsorption \& Adsorption Processes},
   address = {New York, USA},
   year = {1984}
}

@Article{Lavor2007,
  author =       {C. Lavor},
  volume =       {227},
  number =       {2},
  journal =      {Physica D},
  pages =        {135-141},
  year =         {2007},
  title =        {Analytic Evaluation of the Gradient and Hessian of Molecular Potential Energy Functions}
}

@Article{KrishnanBalasubramanian2003,
  author =       {M. Krishnan and S. Balasubramanian},
  volume =       {68},
  number =       {6},
  journal =      {Phys. Rev. B},
  pages =        {art.\ no.\ 064304},
  year =         {2003},
  title =        {Vibrational Dynamics of Solid Poly(Ethylene Oxide)}
}

@Article{Ray1988,
  author =       {J.R. Ray},
  volume =       {8},
  number =       {3},
  journal =      {Comput. Phys. Rep.},
  pages =        {111-151},
  year =         {1988},
  title =        {Elastic-Constants and Statistical Ensembles in Molecular-Dynamics}
}

@Article{Lutsko1989,
  author =       {J.F. Lutsko},
  volume =       {65},
  number =       {8},
  journal =      {J. Appl. Phys.},
  pages =        {2991-2997},
  year =         {1989},
  title =        {Generalized epressions for the calculation of elastic constants by computer simulation}
}

@Article{Ewald1921,
  author =       {P.P. Ewald},
  volume =       {369},
  number =       {},
  journal =      {Ann. Phys.},
  pages =        {253-287},
  year =         {1921},
  title =        {Die Berechnung optischer und elektrostatischer Gitterpotentiale}
}

@Article{Dubbeldam2009b,
  author =       {D. Dubbeldam and R. Krishna and R.Q. Snurr},
  volume =       {113},
  number =       {44},
  journal =      {J. Phys. Chem. C},
  pages =        {19317-19327},
  year =         {2009},
  title =        {Method for Analyzing Structural Changes of Flexible Metal-Organic Frameworks Induced by Adsorbates}
}

@Article{Samanta2006,
  author =       {A. Samanta and T. Furuta and J. Li},
  volume =       {125},
  number =       {},
  journal =      {J. Chem. Phys.},
  pages =        {Artn. 084714},
  year =         {2006},
  title =        {Theoretical assessment of the elastic constants and hydrogen storage capacity of some metal-organic framework materials}
}

@Article{Zhou2006,
  author =       {W. Zhou and T. Yildirim},
  volume =       {74},
  number =       {18},
  journal =      {Phys. Rev. B},
  pages =        {Artn. 180301},
  year =         {2006},
  title =        {Lattice dynamics of metal-organic frameworks: Neutron inelastic scattering and first-principles calculations}
}

@Article{Hu2012,
  author =       {Z.Q. Hu and L.L. Zhang and J.W. Jiang},
  volume =       {136},
  number =       {24},
  journal =      {J. Chem. Phys.},
  pages =        {Artn. 244703},
  year =         {2012},
  title =        {Development of a force field for zeolitic imidazolate framework-8 with structural flexibility}
}

@Article{Amirjalayer2012,
  author =       {S. Amirjalayer and R.Q. Snurr and R. Schmid},
  volume =       {116},
  number =       {7},
  journal =      {J. Phys. Chem.},
  pages =        {4921-4929},
  year =         {2012},
  title =        {Prediction of Structure and Properties of Boron-Based Covalent Organic Frameworks by a First-Principles Derived Force Field}
}

@Article{Dubbeldam2007a,
  author = {D. Dubbeldam and K.S. Walton and D.E. Ellis and R.Q. Snurr}, 
  title = {Exceptional negative thermal expansion in isoreticular metal-organic frameworks}, 
  journal = {Angew. Chem. Int. Ed.}, 
  volume = {46}, 
  number = {24}, 
  pages = {4496-4499}, 
  year = {2007}
}

@Article{Han2007,
  author = {S.S. Han and W.A. Goddard}, 
  title = {Metal-organic frameworks provide large negative thermal expansion Behavior}, 
  journal = {J. Phys. Chem. C}, 
  volume = {111}, 
  number = {42}, 
  pages = {15185-15191}, 
  year = {2007}
}

@Article{Greathouse2008,
  author = {J.A. Greathouse and M.D. Allendorf}, 
  title = {Force field validation for molecular dynamics simulations of {IRMOF-1} and other isoreticular zinc carboxylate coordination polymers}, 
  journal = {J. Phys. Chem. C}, 
  volume = {112}, 
  number = {15}, 
  pages = {5795-5802}, 
  year = {2008}
}

@Article{Schmid2008,
  author = {R. Schmid and M. Tafipolsky}, 
  title = {An accurate force field model for the strain energy analysis of the covalent organic framework {COF-102}},
  journal = {J. Am. Chem. Soc.}, 
  volume = {130}, 
  number = {38}, 
  pages = {12600-12601}, 
  year = {2008}
}

@Article{Seehamart2011,
  author = {K. Seehamart and C. Chmelik and R. Krishna and S. Fritzsche},
  title = {Molecular dynamics investigation of the self-diffusion of binary mixture diffusion in the metal-organic framework Zn(tbip) accounting for framework flexibility},
  journal = {Micropor. Mesopor. Mat.},
  volume = {143}, 
  number = {1}, 
  pages = {125-131}, 
  year = {2011}
}

@Article{Zheng2012,
  author = {B. Zheng and M. Sant and P. Demontis and G.B. Suffritti},
  title = {Force Field for Molecular Dynamics Computations in Flexible ZIF-8 Framework},
  journal = {J. Phys. Chem. C}, 
  volume = {116}, 
  number = {1}, 
  pages = {933-938}, 
  year = {2012}
}

@Article{Barthelet2002,
  author = {K. Barthelet and J. Marrot and D. Riou and G. Ferey},
  title = {},
  journal = {Angew. Chem. Int. Ed.}, 
  volume = {41}, 
  number = {}, 
  pages = {281}, 
  year = {2002}
}


@Article{Hamon2011,
  author = {L. Hamon and H. Leclerc and A. Ghoufi and L. Oliviero and A. Travert and J.C. Lavalley and T. Devic and C. Serre and G. F\'erey and
            G. {de Weireld} and A. Vimont and G. Maurin},
  title = {Molecular Insight into the Adsorption of {H2S} in the Flexible {MIL-53(Cr)} and Rigid {MIL-47(V)} {MOFs}: Infrared Spectroscopy Combined to Molecular Simulations},
  journal = {J. Phys. Chem. C}, 
  volume = {115}, 
  number = {5}, 
  pages = {2047-2056}, 
  year = {2011}
}

@Article{Coombes2009,
  author = {D.S. Coombes and F. Cora and C. Mellot-Draznieks and R.G. Bell},
  title = {Sorption-Induced Breathing in the Flexible Metal Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis},
  journal = {J. Phys. Chem. C}, 
  volume = {113}, 
  number = {2}, 
  pages = {544-552}, 
  year = {2009}
}

@Article{Ghoufi2012,
  author = {A. Ghoufi and A. Subercaze and Q. Ma and P.G. Yot and Y. Ke and I. Puente-Orench and T. Devic and V. Guillerm and C. Zhong and C. Serre and G. F\'rey and G. Maurin},
  title = {Sorption-Induced Breathing in the Flexible Metal Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis},
  journal = {J. Phys. Chem. C}, 
  volume = {116}, 
  number = {24}, 
  pages = {13289-13295}, 
  year = {2012}
}

@Article{Pantatosaki2012,
  author = {E. Pantatosaki and G. Megariotis and A.K. Pusch and C. Chmelik and F. Stallmach and G.K. Papadopoulos},
  title = {On the Impact of Sorbent Mobility on the Sorbed Phase Equilibria and Dynamics: A Study of Methane and Carbon Dioxide within the Zeolite Imidazolate Framework-8},
  journal = {J. Phys. Chem. C}, 
  volume = {116}, 
  number = {1}, 
  pages = {201-207}, 
  year = {2012}
}

@Article{Zang2011,
  author = {J. Zang and S. Nair and D.S. Sholl},
  title = {Osmotic ensemble methods for predicting adsorption-induced structural transitions in nanoporous materials using molecular simulations},
  journal = {J. Chem. Phys.}, 
  volume = {134}, 
  number = {18}, 
  pages = {Artn. 184103}, 
  year = {2011}
}

@Article{SallesGhoufiMaurinBellMellotDraznieksFerey2008,
  author =       {F. Salles and A. Ghoufi and G. Maurin and R.G. Bell and C. Mellot-Draznieks and G. F\'erey},
  volume =       {47},
  number =       {44},
  journal =      {Angew. Chem. Int. Ed.},
  pages =        {8487-8491},
  year =         {2008},
  title =        {Molecular Dynamics Simulations of Breathing {MOFs}: Structural Transformations of {MIL-53(Cr)} upon Thermal Activation and {CO2} Adsorption}
}

@Article{HillSauer1994,
  author =       {J.R. Hill and J. Sauer},
  volume =       {98},
  number =       {4},
  journal =      {J. Phys. Chem.},
  pages =        {1238-1244},
  year =         {1994},
  title =        {Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab-Initio Calculations\ .1.\ Dense and Microporous Silica}
}

@Article{HillSauer1995,
  author =       {J.R. Hill and J. Sauer},
  volume =       {99},
  number =       {23},
  journal =      {J. Phys. Chem.},
  pages =        {9536-9550},
  year =         {1995},
  title =        {Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab-Initio Calculations\ .2.\ Aluminosilicates}
}

@book{HansenMcDonalds2006,
     author    = {J.-P. Hansen and I.R. McDonald},
     title     = {Theory of Simple Liquids},
     publisher = {Elsevier},
     edition   = {3th},
     year      =  {2006},
     address   = {Amsterdam}
}

@Article{HanSon2001,
  author =       {K.-K Han and H.S. Son},
  volume =       {115},
  number =       {16},
  journal =      {J. Chem. Phys.},
  pages =        {7793-7794},
  year =         {2001},
  title =        {On the isothermal-isobaric ensemble partition function}
}

@Article{Attard1995,
  author =       {P. Attard},
  volume =       {103},
  number =       {22},
  journal =      {J. Chem. Phys.},
  pages =        {9884-9885},
  year =         {1995},
  title =        {On the density of volume states in the isobaric ensemble}
}

@Article{KoperReiss1996,
  author =       {G.J.M. Koper and H. Reiss},
  volume =       {100},
  number =       {1},
  journal =      {j. Phys. Chem.},
  pages =        {422-432},
  year =         {1996},
  title =        {Length scale for the constant pressure ensemble: Application to small systems and
                  relation to Einstein fluctuation theory}
}

@Article{CortiSoto-Campus1998,
  author =       {D.S. Corti and G. Soto-Campus},
  volume =       {108},
  number =       {19},
  journal =      {J. Chem. Phys.},
  pages =        {7959-7966},
  year =         {1998},
  title =        {Deriving the isothermal–isobaric ensemble: The requirement of a ‘‘shell’’
                  molecule and applicability to small systems}
}

@Article{Lachet1997,
  author = {V. Lachet and A. Boutin and B. Tavitian and A.H. Fuchs}, 
  title = {Grand canonical {Monte Carlo} simulations of adsorption of mixtures of xylene molecules in faujasite zeolites}, 
  journal = {Faraday Discuss.}, 
  volume = {106}, 
  number = {}, 
  pages = {307-323}, 
  year = {1997}
}

@Article{Lachet1998,
  author = {V. Lachet and A. Boutin and B. Tavitian and A.H. Fuchs}, 
  title = {Computational study of $p$-xylene/$m$-xylene mixtures adsorbed in {NaY} zeolite}, 
  journal = {J. Phys. Chem. B}, 
  volume = {102}, 
  number = {46}, 
  pages = {9224-9233}, 
  year = {1998}
}

@Article{Lachet1999,
  author = {V. Lachet and A. Boutin and B. Tavitian and A.H. Fuchs}, 
  title = {Molecular simulation of p-xylene and m-xylene adsorption in {Y} zeolites. Single components and binary mixtures study}, 
  journal = {Langmuir}, 
  volume = {15}, 
  number = {25}, 
  pages = {8678-8685}, 
  year = {1999}
}

@Article{Ungerer2000,
  author = {P. Ungerer and C. Beauvais and J. Delhommelle and A. Boutin and B. Rousseau and A.H. Fuchs}, 
  title = {Optimization of the anisotropic united atoms intermolecular potential for $n$-alkanes}, 
  journal = {J. Chem. Phys.}, 
  volume = {112}, 
  number = {12}, 
  pages = {5499-5510}, 
  year = {2000}
}

@Article{Catlow1993,
author = {C.R.A. Catlow and J.M. Thomas and C.M. Freeman and P.A. Wright and R.G. Bell}, 
title = {Simulating and Predicting Crystal-Structures},
journal = {P. R. Soc. A}, 
volume = {442}, 
number = {1914}, 
pages = {85-96}, 
year = {1993}
}

@Article{Sastre2003,
  author = {G. Sastre and J.D. Gale}, 
  title = {Derivation of an interatomic potential for germanium- and silicon-containing zeolites and its application to the study of the structures of octadecasil, {ASU-7}, and {ASU-9} materials}, 
  journal = {Chem. Mater.}, 
  volume = {15}, 
  number = {9}, 
  pages = {1788-1796}, 
  year = {2003}
}

@Article{Sastre2005,
  author = {G. Sastre and J.D. Gale}, 
  title = {Derivation of an interatomic potential for fluoride-containing microporous silicates and germanates}, 
  journal = {Chem. Mater.}, 
  volume = {17}, 
  number = {4}, 
  pages = {730-740}, 
  year = {2005}
}

@Article{Merkling2012,
  author = {B.-P. Rocio and S. Calero and D. Dubbeldam and A. Conchi and J. Parra and P. Zaderenko and P. Merkling},
  title = {Zeolite Force Fields and Experimental Siliceous Frameworks in a Comparative Infrared Study},
  journal = {Submitted}, 
  volume = {}, 
  number = {}, 
  pages = {}, 
  year = {2012}
}

@Article{Toxvaerd1990,
author = {S. Toxvaerd}, 
title = {Molecular-Dynamics Calculation of the Equation of State of Alkanes},
journal = {J. Chem. Phys.}, 
volume = {93}, 
number = {6}, 
pages = {4290-4295}, 
year = {1990}
}

@Article{Piper1984,
  author = {J. Piper and J.A. Morrison and C. Peters}, 
  title = {The Adsorption of Carbon-monoxide on Graphite},
  journal = {Mol. Phys.}, 
  volume = {53}, 
  number = {6}, 
  pages = {1463-1480}, 
  year = {1984}
}

@Article{Darkrim1998,
  author = {F. Darkrim and D. Levesque}, 
  title = {{Monte Carlo} simulations of hydrogen adsorption in single-walled carbon nanotubes}, 
  journal = {J. Chem. Phys.}, 
  volume = {109}, 
  number = {12}, 
  pages = {4981-4984}, 
  year = {1998}
}

@Article{Mahoney2000,
author = {M.W. Mahoney and W.L. Jorgensen}, 
title = {A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions}, 
journal = {J. Chem. Phys.}, 
volume = {112}, 
number = {20}, 
pages = {8910-8922]}, 
year = {2000}
}

@Incollection{Berendsen1981,
  author = {H.J.C. Berendsen and J.P.M. Postma and W.F. {van Gunsteren} and J. Hermans}, 
  title = {Interaction models for water in relation to protein hydration}, 
  booktitle = {Intermolecular Forces}, 
  publisher = {D. Reidel Publishing Company},
  editor = {B. Pullman}, 
  pages = {331—342}, 
  year = {1981}
}

@Article{Berendsen1987,
author = {H.J.C. Berendsen and J.R. Grigera and T.P. Straatsma}, 
title = {The Missing Term in Effective Pair Potentials},
journal = {J. Phys. Chem.}, 
volume = {91}, 
number = {24}, 
pages = {6269-6271}, 
year = {1987}
}

@Article{Jorgensen1983,
author = {W.L. Jorgensen and J. Chandrasekhar and J.D. Madura and R.W. Impey and M.L. Klein}, 
title = {Camparison of Simple Potential Functions for Simulating Liquid Water},
journal = {J. Chem. Phys.}, 
volume = {79}, 
number = {2}, 
pages = {926-935}, 
year = {1983}
}

@Article{Jorgensen1985,
author = {W.L. Jorgensen and J.D. Madura}, 
title = {Temperature and Size Dependence for {Monte-Carlo} Simulations of {TIP4P} Water},
journal = {Mol. Phys.}, 
volume = {56}, 
number = {6}, 
pages = {1381-1392}, 
year = {1985}
}

@Article{Rick2004,
  author = {S.W. Rick}, 
  title = {A reoptimization of the five-site water potential ({TIP5P}) for use with Ewald sums}, 
  journal = {J. Chem. Phys.}, 
  volume = {120}, 
  number = {13}, 
  pages = {6085-6093}, 
  year = {2004}
}

@Article{Horn2004,
  author = {H.W. Horn and W.C. Swope and J.W. Pitera and J.D. Madura and T.J. Dick and G.L. Hura and T. Head-Gordon}, 
  title = {Development of an improved four-site water model for biomolecular simulations: {TIP4P-Ew}}, 
  journal = {J. Chem. Phys.}, 
  volume = {120}, 
  number = {20}, 
  pages = {9665-9678}, 
  year = {2004}
}

@Article{Price2004,
author = {D.J. Price and C.L. Brooks}, 
title = {A modified {TIP3P} water potential for simulation with Ewald summation}, 
journal = {J. Chem. Phys.}, 
volume = {121}, 
number = {20}, 
pages = {10096-10103}, 
year = {2004}
}

@Article{Castillo2009,
author = {J.M. Castillo and D. Dubbeldam and T.J.H. Vlugt and B. Smit and S. Calero}, 
title = {Evaluation of various water models for simulation of adsorption in hydrophobic zeolites}, 
journal = {Mol. Simulat.}, 
volume = {35}, 
number = {12-13}, 
pages = {1067-1076}, 
year = {2009}
}

@Article{Fritzsche1998,
  author = {S. Fritzsche and M. Wolfsberg and R. Haberlandt and P. Demontis and G.B. Suffritti and A. Tilocca}, 
  title = {About the influence of lattice vibrations on the diffusion of methane in a cation-free {LTA} zeolite}, 
  journal = {Chem. Phys. Lett.}, 
  volume = {296}, 
  number = {3-4}, 
  pages = {253-258}, 
  year = {1998}
}

@Article{Demontis1994b,
author = {P. Demontis and G.B. Suffritti}, 
title = {Molecular-Dynamics Investigation of the Diffusion of Methane in a Cubic Symmetry Zeolite of Type-{ZK4}},
journal = {Chem. Phys. Lett.}, 
volume = {223}, 
number = {4}, 
pages = {355-362}, 
year = {1994}
}

@Article{Demontis1994a,
author = {P. Demontis and G.B. Suffritti}, 
title = {Molecular-Dynamics Simulations of Diffusion in a Cubic Symmetry Zeolite},
journal = {Stud. Surf. Sci. Catal.}, 
volume = {84}, 
pages = {2107-2113}, 
year = {1994}
}

@Article{Leroy2004,
  author = {F. leroy and B. Rousseau and A.H. Fuchs},
  title = {Self-diffusion of $n$-alkanes in silicalite using molecular dynamics simulations: A comparison between rigid and flexible frameworks}, 
  journal = {Phys. Chem. Chem. Phys.}, 
  volume = {6}, 
  number = {4}, 
  pages = {775-783}, 
  year = {2004}
}

@Article{Forester1997,
  author = {T.R. Forester and W. Smith}, 
  title = {Bluemoon simulations of benzene in silicalite-1 - Prediction of free energies and diffusion coefficients}, 
  journal = {J. Chem. Soc. Faraday. T.}, 
  volume = {93}, 
  number = {17}, 
  pages = {3249-3257}, 
  year = {1997}
}

@Article{Ford2012,
author = {D.C. Ford and D. Dubbeldam and R.Q. Snurr and V. Kunzel and M. Wehring and F. Stallmach and J. Karger and U. Muller}, 
title = {Self-Diffusion of Chain Molecules in the Metal-Organic Framework {IRMOF-1}: Simulation and Experiment}, 
journal = {J. Phys. Chem. Lett.}, 
volume = {3}, 
number = {7}, 
pages = {930-933}, 
year = {2012}
}

@Article{FletcherThomasRosseinsky2005,
  author =       {A. J. Fletcher and K. M. Thomas and M. J. Rosseinsky},
  volume =       {178},
  number =       {8},
  journal =      {J. Solid State Chem.},
  pages =        {2491-2510},
  year =         {2005},
  title =        {Flexibility in metal-organic framework materials: Impact on sorption properties}
}

@Article{SerreFerey2002,
  author =       {C. Serre and F. Millange and C. Thouvenot and M. Nogues and G. Marsolier and D. Louer and G. F\'erey},
  volume =       {124},
  number =       {45},
  journal =      {J. Am. Chem. Soc.},
  pages =        {13519-13526},
  year =         {2002},
  title =        {Very large breathing effect in the first nanoporous chromium(III)-based solids: MIL-53 or
                  Cr-III(OH)$\cdot$\{O$_2$C-C$_6$H$_4$-CO$_2$\}$\cdot$\{HO$_2$C-C$_6$H$_4$-CO$_2$H\}$_{x}$$\cdot$H2O$_y$}
}


@Article{Seehamart2010,
author = {K. Seehamart and T. Nanok and J. Karger and C. Chmelik and R. Krishna and S. Fritzsche}, 
title = {Investigating the reasons for the significant influence of lattice flexibility on self-diffusivity of ethane in Zn(tbip)}, 
journal = {Micropor. Mesopor. Mat.},
volume = {130}, 
number = {1-3}, 
pages = {92-96}, 
year = {2010}
}

@Article{Demontis2009,
author = {P. Demontis and G.B. Suffritti}, 
title = {A comment on the flexibility of framework in molecular dynamics simulations of zeolites}, 
journal = {Micropor. Mesopor. Mat.},
volume = {125}, 
number = {1-2}, 
pages = {160-168}, 
year = {2009},
}

@Article{Kopelevich2001,
author = {D.I. Kopelevich and H.C. Chang}, 
title = {Does lattice vibration drive diffusion in zeolites?}, 
journal = {J. Chem. Phys.}, 
volume = {114}, 
number = {8}, 
pages = {3776-3789}, 
year = {2001}
}

@Article{Krishna2010d,
  author = {R. Krishna and J.A. {van Baten}}, 
  title = {Investigating Cluster Formation in Adsorption of {CO2}, {CH4}, and {Ar} in Zeolites and Metal Organic Frameworks at Suberitical Temperatures}, 
  journal = {Langmuir}, 
  volume = {26}, 
  number = {6}, 
  pages = {3981-3992}, 
  year = {2010}
}

@Article{Chmelik2009a,
author = {C. Chmelik and J. Karger and M. Wiebcke and J. Caro and J.M. {van Baten} and R. Krishna}, 
title = {Adsorption and diffusion of alkanes in {CuBTC} crystals investigated using infra-red microscopy and molecular simulations}, 
journal = {Micropor. Mesopor. Mat.}, 
volume = {117}, 
number = {1-2}, 
pages = {22-32}, 
year = {2009}}

@Article{Campana2009,
author = {C. Campana and B. Mussard and T.K. Woo}, 
title = {Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional}, 
journal = {J. Chem. Theory Comput.}, 
volume = {5}, 
number = {10}, 
pages = {2866-2878}, 
year = {2009}
}

@Article{Watanabe2011,
  author = {T. Watanabe and T.A. Manz and D.S. Sholl}, 
  title = {Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms}, 
  journal = {J. Phys. Chem. C}, 
  volume = {115}, 
  number = {11}, 
  pages = {4824-4836}, 
  year = {2011}
}

@Article{Pophale2011,
  author = {R. Pophale and P.A. Cheeseman and M.W. Deem}, 
  title = {A database of new zeolite-like materials}, 
  journal = {Phys. Chem. Chem. Phys.}, 
  volume = {13}, 
  number = {27}, 
  pages = {12407-12412}, 
  year = {2011}
}

@Article{Anbia2012,
  author = {M. Anbia and V. Hoseini}, 
  title = {Development of MWCNT@MIL-101 hybrid composite with enhanced adsorption capacity for carbon dioxide}, 
  journal = {Chem. Eng. J.}, 
  volume = {191}, 
  number = {}, 
  pages = {326-330}, 
  year = {2012}
}

@phdthesis{Reiher1985,
  author = {W.E. {Reiher III}}, 
  title = {Theoretical Studies of Hydrogen Bonding},
  school = {Harvard University}, 
  address = {Cambridge, USA}, 
  year = {1985}
}


@phdthesis{Vlugt2000,
author = {T.J.H. Vlugt}, 
title = {Adsorption and diffusion in zeolites: a computational study}, 
school = {University of Amsterdam}, 
address = {}, 
pages = {}, 
year = {2000}
}

@Article{VanErp2010a,
author = {T.S. {van Erp} and T.P. Caremans and D. Dubbeldam and A. Martin-Calvo and S. Calero and J.A. Martens}, 
title = {Enantioselective Adsorption in Achiral Zeolites}, 
journal = {Angew. Chem. Int. Edit.}, 
volume = {49}, 
number = {17}, 
pages = {3010-3013}, 
year = {2010}
}

@Article{vanErp2010b,
  author = {T.S. {van Erp} and D. Dubbeldam and T.P. Caremans and S. Calero and J.A. Martens}, 
  title = {Effective {Monte Carlo} Scheme for Multicomponent Gas Adsorption and Enantioselectivity in Nanoporous Materials}, 
  journal = {J. Phys. Chem. Lett.}, 
  volume = {1}, 
  number = {14}, 
  pages = {2154-2158}, 
  year = {2010}
}

@Article{Faller2002a,
  author = {R. Faller and Q.L. Yan and J.J. {de Pablo}}, 
  title = {Multicanonical parallel tempering}, 
  journal = {J. Chem. Phys.}, 
  volume = {116}, 
  number = {13}, 
  pages = {5419-5423}, 
  year = {2002}
}

@Article{Yan2000,
  author = {Q.L. Yan and J.J. {de Pablo}}, 
  title = {Hyperparallel tempering {Monte Carlo} simulation of polymeric systems}, 
  journal = {J. Chem. Phys.}, 
  volume = {113}, 
  number = {3}, 
  pages = {1276-1282}, 
  year = {2000}
}

@Article{Shah2011,
  author = {J.K. Shah and E.J. Maginn}, 
  title = {A general and efficient {Monte Carlo} method for sampling intramolecular degrees of freedom of branched and cyclic molecules}, 
  journal = {J. Chem. Phys.}, 
  volume = {135}, 
  number = {13}, 
  pages = {Artn. 134121}, 
  year = {2011}
}

@Article{Shi2007,
  author = {W. Shi and E.J. Maginn}, 
  title = {Continuous fractional component {Monte Carlo}: An adaptive biasing method for open system atomistic simulations}, 
  journal = {J. Chem. Theory Comput.}, 
  volume = {3}, 
  number = {4}, 
  pages = {1451-1463}, 
  year = {2007}
}

@Article{Shi2008,
  author = {W. Shi and E.J. Maginn}, 
  title = {Improvement in Molecule Exchange Efficiency in {Gibbs} Ensemble {Monte Carlo}: Development and Implementation of the Continuous Fractional Component Move}, 
  journal = {J. Comput. Chem.}, 
  volume = {29}, 
  number = {15}, 
  pages = {2520-2530}, 
  year = {2008}
}

@Article{Rosch2011,
  author = {T.W. Rosch and E.J. Maginn}, 
  title = {Reaction ensemble Monte Carlo Simulation of Complex Molecular Systems},
  journal = {J. Chem. Theory Comput.}, 
  volume = {7}, 
  number = {}, 
  pages = {269-279}, 
  year = {2011}
}

@Article{Escobedo1995,
  author = {F.A. Escobedo and J.J. {de Pablo}}, 
  title = {MONTE-CARLO SIMULATION OF THE CHEMICAL-POTENTIAL OF POLYMERS IN AN EXPANDED ENSEMBLE}, 
  journal = {J. Chem. Phys.}, 
  volume = {103}, 
  number = {7}, 
  pages = {2703-2710}, 
  year = {1995}
}

@Article{Escobedo1996,
  author = {F.A. Escobedo and J.J. {de Pablo}}, 
  title = {Expanded grand canonical and {Gibbs} ensemble {Monte Carlo} simulation of polymers}, 
  journal = {J. Chem. Phys.}, 
  volume = {105}, 
  number = {10}, 
  pages = {4391-4394}, 
  year = {1996}
}

@Article{Wick2000b,
  author = {C.D. Wick and J.I. Siepmann}, 
  title = {Self-adapting fixed-end-point configurational-bias {Monte Carlo} method for the regrowth of interior segments of chain molecules with strong intramolecular interactions}, 
  journal = {Macromolecules}, 
  volume = {33}, 
  number = {19}, 
  pages = {7207-7218},
  year = {2000}
}

@Article{Gasteiger1980,
  author = {J. Gasteiger and M. Marsili},
  title = {Iterative Partial Equalization of Orbital Electronegativity -- A Rapid Access to Atomic Charges},
  journal = {Tetrahedron}, 
  volume = {36}, 
  number = {}, 
  pages = {3219-3228}, 
  year = {1980}
}


@inproceedings{LeVan2008,
 author    = {M.D. LeVan and G. Carta},
 editor    = {R.H. Perry and D.W. Green},
 booktitle = {Perry’s Chemical Engineers’ Handbook},
 chapter   = {16},
 title     = {Adsorption and Ion Exchange},
 publisher = {McGraw-Hill},
 year      = {2008},
 edition   = {8},
 address   = {New York}
}

@Book{McBain1932,
  author = {J.W. McBain}, 
  title = {The Sorption of Gases and Vapours by Solids},
  publisher = {George Routledge \& Sons}, 
  address = {London}, 
  year = {1932}
}

@Article{Coolidge1934,
  author = {A.S. Coolidge},
  title = {Adsorption at High Pressures. I},
  journal = {J. Am. Chem. Soc.}, 
  volume = {56}, 
  number = {3}, 
  pages = {554-561}, 
  year = {1934}
}

@Article{Neimark1997,
  author = {A.V. Neimark and P.I. Ravikovitch},
  title = {Calibration of Pore Volume in Adsorption Experiments and Theoretical Models},
  journal = {Langmuir}, 
  volume = {13}, 
  number = {}, 
  pages = {5148-5160}, 
  year = {1997}
}

@Article{Malbrunot1997,
  author = {P. Malbrunot and D. Vidal and R. Chahine and T.K. Bose},
  title = {Adsorbent Helium Density Measurement and Its Effect on Adsorption Isotherms at High Pressure},
  journal = {Langmuir}, 
  volume = {13}, 
  number = {}, 
  pages = {539-544}, 
  year = {1997}
}

@Article{Brunauer1938,
  author = {S. Brunauer and P.H. Emmett and E. Teller},
  title = {Adsorption of Gases in Multimolecular Layers},
  journal = {J. Am. Chem. Soc.}, 
  volume = {60}, 
  number = {2}, 
  pages = {309-319}, 
  year = {1938}
}

@Article{Rouquerol2007,
  author =       {J. Rouquerol and P. Llewellyn and F. Rouquerol},
  volume =       {160},
  journal =      {Stud. Surf. Sci. Catal.},
  pages =        {49-56},
  year =         {2007},
  title =        {Is the BET equation applicable to microporous adsorbents?}
}

@Article{Parra1995,
  author =       {J.B. Parra and J.C. {de Sousa} and R.C. Bansal and J.J. Pis and J.A. Pajares},
  volume =       {12},
  journal =      {Adsorpt. Sci. Technol.},
  pages =        {51-65},
  year =         {1995},
  title =        {Characterization of activated carbons by the BET equation -- an alternative approach}
}

@Book{Adamson1997,
  author = {A.W. Adamson and A.P. Gast},
  title = {Physical Chemistry of Surfaces},
  edition = {6},
  publisher = {John Wiley \& Sons},
  address = {New York}, 
  year = {1997}
}

@Article{Walton2007,
  author =       {K.S. Walton and R.Q. Snurr},
  title =        {Applicability of the BET Method for Determining Surface Areas of Metal-Organic Frameworks},
  journal =      {J. Am. Chem. Soc.},
  volume =       {129},
  pages =        {8552-8556},
  year =         {2007}
}

@Article{Rowsell2004b,
  author =       {J.L.C. Rowsell and A.R. Millward and K.S. Park and O.M. Yaghi},
  title =        {Hydrogen Sorption in Functionalized Metal-Organic Frameworks},
  journal =      {J. Am. Chem. Soc.},
  volume =       {126},
  pages =        {5666-5667},
  year =         {2004}
}

@Article{Kaneko1994,
  author =       {K. Kaneko},
  title =        {Determination of Pore-Size and Pore-Size Distribution\ .1.\ Adsorbents and Catalysts},
  journal =      {J. Membr. Sci.},
  volume =       {96},
  number =       {1-2},
  pages =        {59-89},
  year =         {1994}
}

@Article{Do2003,
  author =       {D.D. Do},
  title =        {Pore characterization of carbonaceous materials by DFT and GCMC simulations: A review},
  journal =      {Adsorp. Sci. \& Tech.},
  volume =       {21},
  number =       {5},
  pages =        {389-423},
  year =         {2003}
}

@Article{Lastoskie1993,
  author =       {C. Lastoskie and K.E. Gubbins and N. Quirke},
  title =        {Pore size distribution analysis of microporous carbons: A density functional theory approach},
  journal =      {J. Phys. Chem.},
  volume =       {97},
  number =       {},
  pages =        {4786-4796},
  year =         {1993}
}

@Article{Horvath1983,
  author =       {G. Horvath and K. Kawazoe},
  title =        {Method for the calculation of effective pore size distribution in molecular sieve carbon,},
  journal =      {J. Chem. Eng. Japan},
  volume =       {16},
  number =       {},
  pages =        {470-475},
  year =         {1983}
}

@Article{Saito1991,
  author =       {A. Saito and H.C. Foley},
  title =        {Curvature and Parametric Sensitivity in Models for Adsorption in Micropores},
  journal =      {AIChE J.},
  volume =       {37},
  number =       {},
  pages =        {429-436},
  year =         {1991}
}

@Article{Cheng1994,
  author =       {L.S. Cheng and R.T. Yang},
  title =        {Improved {Horvath-Kawazoe} Equations Including Spherical Pore Models for Calculating Micropore Size Distribution},
  journal =      {Chem. Eng. Sci.},
  volume =       {49},
  number =       {16},
  pages =        {2599-2609},
  year =         {1994}
}

@Article{Kluson2001,
  author =       {P. Kluson and S.J. Scaife},
  title =        {Pore size distribution analysis of structure different microporous carbons – theoretical evaluation based on density functional 
theory and nitrogen and argon experimental adsorption isotherms at 77K},
  journal =      {Chem. Biochem. Eng. Q.},
  volume =       {15},
  number =       {3},
  pages =        {117-125},
  year =         {2001}
}

@Article{Niemark2009,
  author =       {A.V. Neimark and Y.Z. Lin and P.I. Ravikovitch and M. Thommes},
  title =        {Quenched solid density functional theory and pore size analysis of micro-mesoporous carbons},
  journal =      {Carbon},
  volume =       {47},
  number =       {7},
  pages =        {1617-1628},
  year =         {2009}
}

%Introduction to Zeolite Science and Practice

@Article{Walton2006a,
  author =       {K.S. Walton and M.D. LeVan},
  title =        {A novel adsorption cycle for {CO2} recovery: Experimental and theoretical investigations of a temperature swing compression process},
  journal =      {Sep. Sci. Tech.},
  volume =       {41},
  number =       {3},
  pages =        {485-500},
  year =         {2006}
}

@Article{Walton2006b,
  author =       {K.S. Walton and M.B. Abney and M.D. LeVan},
  title =        {{CO2} adsorption in {Y} and {X} zeolites modified by alkali metal cation exchange},
  journal =      {Mircrop. Mesopor. Mat.},
  volume =       {91},
  number =       {1-3},
  pages =        {78-84},
  year =         {2006}
}

@Book{Raab2005,
  author = {R.E. Raab and O.L. {de Lange}}, 
  title = {Multipole Theory in Electromagnetism: Classical, Quantum, and Symmetry Aspects, with Applications}, 
  publisher = {Clarendon Press}, 
  address = {Oxford}, 
  year = {2005}
}

@Article{Pellenq1998,
  author = {R.J.M. Pellenq and D. Nicholson}, 
  title = {A simple method for calculating dispersion coefficients for isolated and condensed-phase species}, 
  journal = {Mol. Phys.}, 
  volume = {95}, 
  number = {3}, 
  pages = {549-570}, 
  year = {1998}
}

@Article{Nicholson1996,
  author = {D. Nicholson and A. Boutin and R.J.M. Pellenq}, 
  title = {Intermolecular potential functions for adsorption in zeolites: State of the art and effective models}, 
  journal = {Mol. Simulat.}, 
  volume = {17}, 
  number = {4-6}, 
  pages = {217-238}, 
  year = {1996}
}

@Article{Pellenq1993,
  author = {R.J.M. Pellenq and D. Nicholson},
  title = {IN-FRAMEWORK ION DIPOLE POLARIZABILITIES IN NONPOROUS AND POROUS SILICATES AND ALUMINOSILICATES, DETERMINED FROM AUGER-ELECTRON SPECTROSCOPY DATA}, 
  journal = {J. Chem. Soc., Faraday T.}, 
  volume = {89}, 
  number = {14}, 
  pages = {2499-2508}, 
  year = {1993}
}

@Book{Feynman1965,
  author = {R.P. Feynman and A.R. Hibbs},
  title = {Quantum Mechanics and Path Integrals}, 
  publisher = {McGraw-Hill}, 
  address = {New York}, 
  year = {1965}, 
}

@Article{Stratt1979,
  author = {R.M. Stratt}, 
  title = {Semiclassical statistical mechanics of fluids: Nonperturbative incorporation of quantum effects in classical many body models}, 
  journal = {J. Chem. Phys.}, 
  volume = {70}, 
  number = {}, 
  pages = {3630}, 
  year = {1979}, 
}

@Article{Liu2007,
  author = {J.C. Liu and J.T. Culp and S. Natesakhawat and B.C. Bockrath and B. Zande and S.G. Sankar and G. Garberoglio and J.K. Johnson}, 
  title = {Experimental and theoretical studies of gas adsorption in {Cu-3(BTC)(2)}: An effective activation procedure}, 
  journal = {J. Phys. Chem. C}, 
  volume = {111}, 
  number = {26}, 
  pages = {9305-9313}, 
  year = {2007}
}

@Article{Hill1946,
  author = {T.L.J. Hill},
  title = {On steric Effects},
  journal = {J. Chem. Phys.}, 
  volume = {14}, 
  number = {7}, 
  pages = {465}, 
  year = {1946}
}

@Article{Westheimer1946,
  author = {F.H. Westheimer and J.E. Mayer},
  title = {The Theory of the Racemization of Optically Active Derivatives of Diphenyl},
  journal = {J. Chem. Phys.}, 
  volume = {14}, 
  number = {12}, 
  pages = {733-738}, 
  year = {1946}
}

@Article{Duren2007,
  author = {T. Duren and F. Millange and G. F\'erey and K.S. Walton and R.Q. Snurr},
  title = {Calculating geometric surface areas as a characterization tool for metal-organic frameworks},
  journal = {J. Phys. Chem. C}, 
  volume = {111}, 
  number = {42}, 
  pages = {15350-15356}, 
  year = {2007}
}

@Article{Dubbeldam2008,
  author = {D. Dubbeldam and C.J. Galvin and K.S. Walton and D.E. Ellis and R.Q. Snurr},
  title = {Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks},
  journal = {J. Am. Chem. Soc.}, 
  volume = {130}, 
  number = {33}, 
  pages = {10884-10885}, 
  year = {2008}
}

@Article{Bae2009,
  author = {Y.S. Bae and D. Dubbeldam and A. Nelson and K.S. Walton and J.T. Hupp and R.Q. Snurr},
  title = {Strategies for Characterization of Large-Pore Metal-Organic Frameworks by Combined Experimental and Computational Methods},
  journal = {Chem. Mater.}, 
  volume = {21}, 
  number = {20}, 
  pages = {4768-4777}, 
  year = {2009}
}

@Article{Dubbeldam2007b,
  author = {D. Dubbeldam and H. Frost and K.S. Walton and R.Q. Snurr},
  title = {Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1},
  journal = {Fluid Phase Equilib.}, 
  volume = {261}, 
  number = {1-2}, 
  pages = {152-161}, 
  year = {2007}
}

@Article{Surble2006,
  author = {S. Surble and F. Millange and C. Serre and T. Duren and M. Latroche and S. Bourrelly and P.L. Llewellyn and G. F\'erey},
  title = {Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1},
  journal = {J. Am. Chem. Soc.}, 
  volume = {128}, 
  number = {46}, 
  pages = {14889-14896}, 
  year = {2006}
}

@inproceedings{Westheimer1956,
     author    = {F.H. Westheimer},
     editor    = {M.S. Newman},
     booktitle     = {Steric Effects in Organic Chemistry},
     title     = {Calculation of the magnitue of steric effects},
     chapter   = {12},
     publisher = {John Wiley \& Sons},
     year      = {1956},
     address   = {New York}
}

@Incollection{Rick2002,
  author = {S.W. Rick and S.J. Stuart}, 
  title = {Potentials and algorithms for incorporating polarizability in computer simulations}, 
  booktitle = {Reviews in Computational Chemistry}, 
  volume = {18},
  editor = {K.B. Lipkowitz and D. B. Boyd}, 
  publisher = {Wiley Online Library}, 
  address = {New Jersey, USA}, 
  pages = {89-146}, 
  year = {2002}
}

@Incollection{Feller1990,
author = {D. Feller and E.R. Davidson}, 
title = {Basis sets for ab initio molecular orbital calculations and intermolecular interactions}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {1},
editor = {K.B. Lipkowitz and D. B. Boyd}, 
publisher = {Wiley Online Library}, 
address = {New Jersey, USA}, 
pages = {1-43}, 
year = {1990}
}

@Incollection{Bowen1991,
author = {J.P. Bowen and N.L. Allinger}, 
title = {Molecular mechanics: The art and science of parameterization}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {2},
editor = {K.B. Lipkowitz and D. B. Boyd}, 
publisher = {Wiley Online Library}, 
address = {New Jersey, USA}, 
pages = {81-97}, 
year = {1991}
}

@Incollection{Dinur1991,
author = {U. Dinur and A.T. Hagler}, 
title = {New approaches to empirical force fields}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {2},
editor = {K.B. Lipkowitz and D.B. Boyd}, 
publisher = {Wiley Online Library}, 
address = {New Jersey, USA}, 
pages = {99-164}, 
year = {1991}
}

@Incollection{Bartlett1994,
author = {R.J. Bartlett and J.F. Stanton}, 
title = {Applications of Post‐{Hartree—Fock} Methods: A Tutorial}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {5},
editor = {K.B. Lipkowitz and D.B. Boyd}, 
publisher = {Wiley Online Library}, 
address = {New Jersey, USA}, 
pages = {65-169}, 
year = {1994}
}

@Incollection{Judson1997,
author = {R. Judson}, 
title = {Genetic algorithms and their use in chemistry}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {10},
editor = {K.B. Lipkowitz and D.B. Boyd}, 
publisher = {Wiley Online Library}, 
pages = {1-73}, 
address = {New Jersey, USA}, 
year = {1997}
}

@Incollection{Kutteh1998,
author = {R. Kutteh and T.P. Straatsma}, 
title = {Molecular dynamics with general holonomic constraints and application to internal coordinate constraints}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {12},
editor = {K.B. Lipkowitz and D.B. Boyd}, 
publisher = {Wiley Online Library}, 
address = {New Jersey, USA}, 
pages = {75-136}, 
year = {1998}
}

@Incollection{Kestner1999,
author = {N.R. Kestner and J.E. Combariza}, 
title = {Basis set superposition errors: theory and practice}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {13},
editor = {K.B. Lipkowitz and D.B. Boyd}, 
publisher = {Wiley Online Library}, 
pages = {99-132}, 
address = {New Jersey, USA}, 
year = {1999}
}

@Incollection{Crawford2000,
author = {T.D. Crawford and H.F. {Schaefer III}}, 
title = {An introduction to coupled cluster theory for computational chemists}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {14},
editor = {K.B. Lipkowitz and D.B. Boyd}, 
publisher = {Wiley Online Library}, 
address = {New Jersey, USA}, 
pages = {33-136}, 
year = {2000}
}

@Incollection{Bickelhaupt2000,
author = {F.M. Bickelhaupt and E.J. Baerends}, 
title = {Kohn‐Sham Density Functional Theory: Predicting and Understanding Chemistry}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {15},
editor = {K.B. Lipkowitz and D.B. Boyd}, 
publisher = {Wiley Online Library}, 
address = {New Jersey, USA}, 
pages = {1-86}, 
year = {2000}
}

@Incollection{Hill2000,
author = {J.R. Hill and C.M. Freeman and L. Subramanian}, 
title = {Use of force fields in materials modeling}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {16},
editor = {K.B. Lipkowitz and D.B. Boyd}, 
publisher = {Wiley Online Library}, 
address = {New Jersey, USA}, 
pages = {141-216}, 
year = {2000}
}

@Incollection{Shaik2004,
author = {S. Shaik and P.C. Hiberty}, 
title = {Valence bond theory, its history, fundamentals, and applications: a primer}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {16},
editor = {K.B. Lipkowitz and R. Larter and T.R. Cundari},
publisher = {Wiley Online Library}, 
address = {New Jersey, USA}, 
pages = {1-100}, 
year = {2004}
}

@Incollection{Francl2000,
author = {M.M. Francl and L.E. Chirlian}, 
title = {The pluses and minuses of mapping atomic charges to electrostatic potentials}, 
booktitle = {Reviews in Computational Chemistry}, 
volume = {14},
editor = {K.B. Lipkowitz and D.B. Boyd}, 
publisher = {Wiley Online Library}, 
address = {New Jersey, USA}, 
pages = {1-31}, 
year = {2000}
}

@Article{Ferey2005,
author = {G. F\'erey and C. Mellot-Draznieks and C. Serre and F. Millange and J. Dutour and S. Surble and I. Margiolaki},
title = {A chromium terephthalate-based solid with unusually large pore volumes and surface area},
journal = {Science},
volume = {309},
pages = {2040-2042},
year = {2005}}

@Article{Panagiotopoulos1987,
author = {A.Z. Panagiotopoulos},
title = {DIRECT DETERMINATION OF PHASE COEXISTENCE PROPERTIES OF FLUIDS BY MONTE-CARLO SIMULATION IN A NEW ENSEMBLE},
journal = {Mol. Phys.},
volume = {61},
number = {4},
pages = {813-826},
year = {1987}}

@Article{Panagiotopoulos1988,
author = {A.Z. Panagiotopoulos and N. Quirke and N.M. Stapelton and D.J. Tildesley},
title = {PHASE-EQUILIBRIA BY SIMULATION IN THE GIBBS ENSEMBLE - ALTERNATIVE DERIVATION, GENERALIZATION AND APPLICATION TO MIXTURE AND MEMBRANE EQUILIBRIA},
journal = {Mol. Phys.},
volume = {63},
number = {4},
pages = {527-545},
year = {1988}}

@Article{Brennan2002,
author = {J.K. Brennan and W.G. Madden},
title = {Phase Coexistence Curves for Off-Lattice Polymer−Solvent Mixtures:  {Gibbs}-Ensemble Simulations},
journal = {Macromolecules},
volume = {35},
number = {7},
pages = {2827–2834},
year = {2002}}

@Article{Banaszak2004,
author = {B.J. Banaszak and R. Faller and J.J. {de Pablo}},
title = {Simulation of the effects of chain architecture on the sorption of ethylene in polyethylene},
journal = {J. Chem. Phys.},
volume = {120},
number = {23},
pages = {11304-11315},
year = {2004}}

@Article{Elking2007,
author = {D. Elking and T. Darden and R.J. Woods},
title = {Gaussian Induced Dipole Polarization Model},
journal = {J. Comput. Chem.},
volume = {28},
number = {7},
pages = {1261-1274},
year = {2007}}

@Article{Ponder2003,
author = {J.W. Ponder and D.A. Case},
title = {Force fields for protein simulations},
journal = {Adv. Prot. Chem.},
volume = {66},
number = {},
pages = {27–85},
year = {2003}}

@Article{Warshel2006,
author = {A. Warshel and P.K. Sharma and W.W. Parson},
title = {Modeling Electrostatic Effects in Proteins},
journal = {Biochim. Biophys. Acta},
volume = {1764},
number = {},
pages = {1647-1676},
year = {2006}}

@Article{Schnell2012,
author = {S.K. Schnell and T.J.H. Vlugt and J.M. Simon and B. Bedeaux and S. Kjelstrup},
title = {Thermodynamics of small systems embedded in a reservoir: a detailed analysis of finite size effects},
journal = {Mol. Phys.},
volume = {110},
number = {11-12},
pages = {1069-1079},
year = {2012}}

@Article{Schnell2011,
author = {S.K. Schnell and X. Liu and J.M. Simon and A. Bardow and D. Bedeaux and T.J.H. Vlugt and S.Kjelstrup},
title = {Calculating Thermodynamic Properties from Fluctuations at Small Scales},
journal = {J. Phys. Chem. B},
volume = {115},
number = {37},
pages = {10911-10918},
year = {2011}}

@Article{Vlugt1998a,
author = {T.J.H. Vlugt and W. Zhu and F. Kapteijn and J.A. Moulijn and B. Smit and R. Krishna},
title = {Adsorption of linear and branched alkanes in the silicalite-1},
journal = {J. Am. Chem. Soc.},
volume = {120},
number = {22},
pages = {5599-5600},
year = {1998}}


@Article{Waldher2010,
author = {B. Waldher and J. Kuta and S. Chen and N. Henson and A.E. Clark},
title = {{ForceFit}: A Code to Fit Classical Force Fields to Quantum Mechanical Potential Energy Surfaces},
journal = {J. Comput. Chem.},
volume = {31},
number = {12},
pages = {2307-2316},
year = {2010}}

@Article{Snurr1993,
author = {R.Q. Snurr and A.T. Bell and D.N. Theodorou}, 
title = {PREDICTION OF ADSORPTION OF AROMATIC-HYDROCARBONS IN SILICALITE FROM GRAND-CANONICAL MONTE-CARLO SIMULATIONS WITH BIASED INSERTIONS}, 
journal = {J. Phys. Chem.}, 
volume = {97}, 
number = {51}, 
pages = {13742-13752}, 
year = {1993}
}

@Article{Sarkisov2012,
author = {L. Sarkisov},
title = {Accessible Surface Area of Porous Materials: Understanding Theoretical Limits},
journal = {Adv. Mat.}, 
volume = {24}, 
number = {23}, 
pages = {3130-3133}, 
year = {2012}
}

@Article{Sarkisov2011,
author = {L. Sarkisov and A. Harrison},
title = {Computational structure characterisation tools in application to ordered and disordered porous materials},
journal = {Mol. Phys.}, 
volume = {37}, 
number = {15}, 
pages = {1248-1257}, 
year = {2011}
}

@Article{Chen2001,
author = {B. Chen and J.I. Siepmann},
title = {Improving the Efficiency of the Aggregation-Volume-Bias {Monte Carlo} Algorithm},
journal = {J. Phys. Chem. B}, 
volume = {105}, 
number = {}, 
pages = {11275-11282}, 
year = {2001}
}

@Article{Nishimura2000,
author = {T. Nishimura},
title = {Tables of 64-bit Mersenne Twisters},
journal = {ACM Transactions on Modeling and Computer Simulation}, 
volume = {10}, 
number = {}, 
pages = {348-357}, 
year = {2000}
}

@Article{Matsumoto1998,
author = {M. Matsumoto and T. Nishimura},
title = {Mersenne Twister: a 623-dimensionally equidistributed uniform pseudorandom number generator},
journal = {ACM Transactions on Modeling and Computer Simulation},
volume = {8}, 
number = {}, 
pages = {3-30}, 
year = {1998}
}

@Article{Deem1996,
author = {M.W. Deem and J.S. Bader},
title = {A configurational bias {Monte Carlo} method for linear and cyclic peptides},
journal = {Mol. Phys.},
volume = {87}, 
number = {}, 
pages = {1245–1260}, 
year = {1996}
}

@Article{Uhlherr2000,
author = {A. Uhlherr},
title = {{Monte Carlo} conformational sampling of the internal degrees of freedom of chain molecules},
journal = {Macromolecules},
volume = {33}, 
number = {}, 
pages = {1351–1360}, 
year = {2000}
}

@Article{Duane1987,
author = {S. Duane and A.D. Kennedy and B.J. Pendleton and D. Roweth},
title = {Hybrid {Monte Carlo}},
journal = {Phys. Lett. B},
volume = {195}, 
number = {}, 
pages = {216-222}, 
year = {1987}
}

@Article{Akhmatskaya2008,
author = {E. Akhmatskaya and S. Reich},
title = {{GSHMC}: An efficient method for molecular simulation},
journal = {J. Comput. Phys.},
volume = {227}, 
number = {10}, 
pages = {4934-4954}, 
year = {2008}}

@Article{Faller2002b,
author = {R. Faller and J.J. {de Pablo}},
title = {Constant pressure hybrid molecular dynamics-{Monte Carlo} simulations},
journal = {J. Chem. Phys.},
volume = {116}, 
number = {1}, 
pages = {55-59}, 
year = {2002}
}

@Article{Shinoda2004,
author = {W. Shinoda and M. Shiga and M. Mikami},
title = {Rapid estimation of elastic constants by molecular dynamics simulation under constant stress},
journal = {Phys. Rev. B},
volume = {69}, 
number = {}, 
pages = {Artn. 134103}, 
year = {2004}
}


@Article{Lyubartsev1992,
author = {A.P. Lyubartsev A.A. Martsinovski and S.V. Shevkunov and P.N. Vorontsov‐Velyaminov},
title = {New approach to {Monte Carlo} calculation of the free energy: Method of expanded ensembles},
journal = {J. Chem. Phys.},
volume = {96}, 
number = {3}, 
pages = {1776-1783}, 
year = {1992}
}

@Article{Schnobrich2010,
author = {J.K. Schnobrich and K. Koh and K.N. Sura and A.J. Matzger},
title = {A Framework for Predicting Surface Areas in Microporous Coordination Polymers},
journal = {Langmuir},
volume = {26}, 
number = {8}, 
pages = {5808-5814}, 
year = {2010}
}

@Article{Farha2012,
author = {O.K. Farha and I. Eryazici and  N.C. Jeong and B.G. Hauser and C.E. Wilmer and A.A. Sarjeant and R.Q. Snurr and S.T. Nguyen and A.\"O. Yazayd{\i}n and J.T. Hupp},
title = {Metal−Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?},
journal = {J. Am. Chem. Soc.},
volume = {}, 
number = {}, 
pages = {}, 
year = {2012}
}

@Article{MFI,
author = {H. {van Koningsveld} and H. {van Bekkum} and J.C. Jansen},
title = {On the location and disorder of the tetrapropylammonium ({TPA}) ion in zeolite {ZSM-5} with improved framework accuracy},
journal = {Acta Cryst. B},
volume = {43},
pages = {127-132},
year = {1987}}

@Article{Barth2007,
author = {J.V. Barth},
title = {Molecular architectonic on metal surfaces},
journal = {Annual Review of Physical Chemistry},
volume = {58},
pages = {375-407},
year = {2007}}

@Article{Telfer2010,
author = {S.G. Telfer},
title = {What Are These Things Called MOFs?},
journal = {Chem. N. Z.},
volume = {74},
pages = {9-14},
year = {2010}}

@Article{Hoskins1989,
author = {B.F. Hoskins and R. Robson},
title = {},
journal = {J. Am. Chem. Soc.},
volume = {111},
pages = {5962-5964},
year = {1989}}

@Article{Batten1998,
author = {S.R. batten and R. Robson},
title = {},
journal = {Angew. Chem. Int. Ed.},
volume = {37},
pages = {1461-1494},
year = {1998}}

@Article{Robson2000,
author = {R. Robson},
title = {A net-based approach to coordination polymers},
journal = {J. Chem. Soc., Dalton Trans.},
volume = {21},
pages = {3735-3744},
year = {2000}}

@Article{Robson2008,
author = {R. Robson},
title = {Design and its limitations in the construction of bi- and poly-nuclear coordination complexes and coordination polymers (aka MOFs): a personal view},
journal = {J. Chem. Soc., Dalton Trans.},
volume = {38},
pages = {5113-5131},
year = {2008}}

@Article{Caskey2009,
author = {S.R Caskey and A.J. Matzger},
title = {Selected Applications of Metal-Organic Frameworks in Sustainable Energy Technologies},
journal = {Material Matters},
volume = {4},
pages = {111-115},
year = {2009}}

@Article{vanWesten2011,
author = {T. {van Westen} and T.J.H. Vlugt and J. Gross},
title = {Determining force field parameters using a physically based equation of state},
journal = {J. Phys. Chem. B},
volume = {115},
pages = {7872-7880},
year = {2011}}

@Article{Gross2001,
author = {J. Gross and G. Sadowski},
title = {Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules},
journal = {Ind. Eng. Chem. Res.},
volume = {40},
pages = {1244-1260},
year = {2001}}

@Article{Vlugt1998b,
author = {T.J.H. Vlugt and M.G. Martin and B. Smit and J.I. Siepmann and R. Krishna},
title = {Improving the efficiency of the configurational-bias {Monte Carlo} algorithm},
journal = {Mol. Phys.},
volume = {94},
number = {4},
pages = {727-733},
year = {1998}}

@Article{Esselink1995,
author = {K. Esselink and L.D.J.C. Loyens and B. Smit},
title = {PARALLEL MONTE-CARLO SIMULATIONS},
journal = {Phys. Rev. E},
volume = {51},
number = {2},
pages = {1560-1568},
year = {1995}}


@Article{Loyens1995,
author = {L.D.J.C. Loyens and B. Smit and K. Esselink},
title = {Parallel {Gibbs}-ensemble simulations},
journal = {Mol. Phys.},
volume = {86},
number = {2},
pages = {171-183},
year = {1995}}

@Article{Rull1995,
author = {L.F. Rull and G. Jackson and B. Smit},
title = {The condition of microscopic reversibility in {Gibbs} ensemble {Monte Carlo} simulations of phase equilibria},
journal = {Mol. Phys.},
volume = {85},
number = {3},
pages = {435-447},
year = {1995}}

@Article{Chen1999b,
author = {B. Chen and J.I. Siepmann},
title = {{Monte Carlo} algorithms for simulating systems with adiabatic separation of electronic and nuclear degrees of freedom},
journal = {Theor. Chem. Acc.},
volume = {103},
number = {2},
pages = {87-104},
year = {1999}}

@Article{Car1985,
author = {R. Car and M. Parrinello},
title = {UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY},
journal = {Phys. Rev. Lett.},
volume = {55},
number = {22},
pages = {2471-2474},
year = {1985}}


@Article{Mitchell1993,
author = {P.J. Mitchell and D. Fincham},
title = {SHELL-MODEL SIMULATIONS BY ADIABATIC DYNAMICS},
journal = {J. Phys.: Condens. Matter},
volume = {5},
number = {8},
pages = {1031-1038},
year = {1993}}

@Article{Sprik1991,
author = {M. Sprik},
title = {COMPUTER-SIMULATION OF THE DYNAMICS OF INDUCED POLARIZATION FLUCTUATIONS IN WATER},
journal = {J. Phys. Chem.},
volume = {95},
number = {6},
pages = {2283-2291},
year = {1991}}

@Article{Sprik1988,
author = {M. Sprik and M.L. Klein},
title = {A POLARIZABLE MODEL FOR WATER USING DISTRIBUTED CHARGE SITES},
journal = {J. Chem. Phys.},
volume = {89},
number = {12},
pages = {7556-7560},
year = {1988}}

@Article{Schrodinger1926,
author = {E. Schr\"odinger},
title = {Quantisierung als Eigenwertproblem},
journal = {Annalen der Physik},
volume = {80},
number = {13},
pages = {437-490},
year = {1926}}

@Article{Moller1934,
author = {C. M\o ller and M.S. Plesset},
title = {Note on an Approximation Treatment for Many-Electron Systems},
journal = {Phys. Rev.},
volume = {46},
number = {7},
pages = {618-622},
year = {1934}}

@Article{Silvestrelli2008,
author = {P.G. Silvestrelli},
title = {{Van der Waals} Interactions in {DFT} Made Easy by {Wannier} Functions},
journal = {Phys. Rev. Lett.},
volume = {100},
number = {5},
pages = {art.\ no.\ 053002},
year = {2008}}

@Book{Stone1997,
  author = {A.J. Stone}, 
  title = {Theory of Intermolecular Forces},
  publisher = {Oxford University Press}, 
  address = {USA}, 
  year = {1997}
}

@Article{Buckingham1988,
author = {A.D. Buckingham and P. Fowler and J.M. Hutson},
title = {Theoretical Studies of {van der Waals} Molecules and Intermolecular Forces},
journal = {Chem. Rev.},
volume = {88},
number = {},
pages = {963-988},
year = {1988}}

@Article{Buckingham1970,
author = {A.D. Buckingham and B.D. Utting},
title = {Intermolecular Forces},
journal = {Annu. Rev. Phys. Chem.},
volume = {21},
number = {},
pages = {287-316},
year = {1970}}

@Article{Smirnov2003,
author = {K.S. Smirnov and D. Bougeard},
title = {Including the polarization in simulations of hydrated aluminosilicates. Model and application to water in silicalite},
journal = {Chem. Phys.},
volume = {293},
number = {1},
pages = {53-70},
year = {2003}}

@Article{Sanderson1951,
author = {R.T. Sanderson},
title = {An Interpretation of Bond Lengths and a Classification of Bonds},
journal = {Science},
volume = {114},
number = {2973},
pages = {670-672},
year = {1951}}

@Article{Mortier1985,
author = {W.J. Mortier and K.V. Genechten and J. Gasteiger},
title = {Electronegativity Equalization: Application and Parameterization},
journal = {J. Am. Chem. Soc.},
volume = {107},
number = {4},
pages = {829–835},
year = {1985}}

@Article{Erto2012,
author = {A. Ertoa and A. Lancia and D. Musmarra},
title = {Real Adsorbed Solution Theory model for competitive multicomponent liquid adsorption onto granular activated carbon},
journal = {Microporous Mesoporous Mater.},
volume = {154},
number = {},
pages = {45-50},
year = {2012}}

@Article{Steffan2004,
author = {D.G. Steffan and A. Akgerman},
title = {Thermodynamic modeling of binary and ternary adsorption on silica gel},
journal = {AIChE J.},
volume = {47},
number = {5},
pages = {1234-1246},
year = {2001}}

@Article{Kim2012,
author = {J. Kim and R.L. Martin and O. R\"ubel and M. Haranczyk and B. Smit},
title = {High-Throughput Characterization of Porous Materials Using Graphics rocessing Units},
journal = {J. Chem. Theory Comput.},
volume = {8},
number = {5},
pages = {1684-1693},
year = {2012}}

@Article{Lin2012,
author = {L.-C. Lin and A.H. Berger and R.L. Martin and J. Kim and J.A. Swisher and K. Jariwala and C.H. Rycroft and A.S. Bhown and M.W. Deem and M. Haranczyk and B. Smit},
title = {{\it In silico} screening of carbon-capture materials},
journal = {Nature Mater.},
volume = {11},
number = {7},
pages = {633-641},
year = {2012}}

@Article{Schnabel2007,
author = {T. Schnabel and J. Vrabec and H. Hasse},
title = {Unlike Lennard-Jones parameters for vapor-liquid equilibria},
journal = {J. Mol. Liq.},
volume = {135},
number = {1-3},
pages = {170-178},
year = {2007}}

@article{Dion2004,
  title = {{Van der Waals} Density Functional for General Geometries},
  author = {M. Dion and H. Rydberg and E. Schr\"oder and D.C. Langreth and B.I. Lundqvist},
  journal = {Phys. Rev. Lett.},
  volume = {92},
  issue = {24},
  pages = {art.\ no.\ 246401},
  numpages = {4},
  year = {2004},
}

@article{Ray2012,
  title = {{Van der Waals} density functional study of {CO2} binding in zeolitic imidazolate frameworks},
  author = {K.G. Ray and D. Olmsted and N. He and Y. Houndonougbo and B.B. Laird and M. Asta},
  journal = {Phys. Rev. B},
  volume = {85},
  issue = {},
  pages = {art.\ no.\ 085410},
  numpages = {},
  year = {2012},
}

@article{Dubbeldam2007c,
  title = {Recent developments in the molecular modeling of diffusion in nanoporous materials},
  author = {D. Dubbeldam and R.Q. Snurr},
  journal = {Mol. Simulat.},
  volume = {33},
  issue = {4-5},
  pages = {305-325},
  year = {2007},
}

@article{Yu2010,
  title = {Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the {Liouville} operator},
  author = {T.-Q. Yu and J. Alejandre and R. Lopez-Rendon and G.J. Martyna and M.E. Tuckerman},
  journal = {Chem. Phys.},
  volume = {370},
  issue = {1-3},
  pages = {294-305},
  year = {2010},
}

@article{Tuckerman2006,
  title = {A Liouville-operator derived. measure-preserving integrator for molecular dynamics simulations in the isothermal-isobaric ensemble},
  author = {M.E. Tuckerman and J. Alejandre and R. Lopez-Rendon and A.L. Jochim and G.J. Martyna},
  journal = {J. Phys. A},
  volume = {39},
  issue = {19},
  pages = {5629-5651},
  year = {2006},
}

@article{Leimkuhler2004,
  title = {The canonical ensemble via symplectic integrators using {Nose} and {Nose-Poincare} chains},
  author = {B.J. Leimkuhler and C.R. Sweet},
  journal = {J. Chem. Phys.},
  volume = {121},
  issue = {1},
  pages = {108-116},
  year = {2004},
}

@Article{Vlugt1999,
author = {T.J.H. Vlugt}, 
title = {Efficiency of parallel CBMC simulations}, 
journal = {Mol. Simulat.}, 
volume = {23}, 
number = {1}, 
pages = {63-78}, 
year = {1999}}

@Article{Smit1995b,
author = {B. Smit and S. Karaborni and J.I. Siepmann}, 
title = {COMPUTER-SIMULATIONS OF VAPOR-LIQUID PHASE-EQUILIBRIA OF N-ALKANES},
journal = {J. Chem. Phys.}, 
volume = {102}, 
number = {5}, 
pages = {2126-2140}, 
year = {1995}}

@Article{Frenkel2004,
author = {D. Frenkel},
title = {Speed-up of {Monte Carlo} simulations by sampling of rejected states},
journal = {Proc. Natl. Acad. Sci. USA}, 
volume = {101}, 
number = {51}, 
pages = {17571-17575}, 
year = {2004}}

@Article{Shrake1973,
author = {A. Shrake and J.A. Rupley},
title = {Environment and exposure to solvent of protein atoms. Lysozyme and insulin},
journal = {J. Mol. Biol.},
volume = {79}, 
number = {2}, 
pages = {351-371}, 
year = {1973}}

@Article{Connolly1983,
author = {M.L. Connolly},
title = {Solvent-accessible surfaces of proteins and nucleic-acids},
journal = {Science},
volume = {221}, 
number = {4612}, 
pages = {709-713}, 
year = {1983}}

@Article{Voros1993,
author = {N.G. Voros and D.P. Tassios},
title = {Vapour-Liquid Equilibria in Nonpolar/Weakly Polar Systems with Different Types of Mixing Rules},
journal = {Fluid Phase Equilib.},
volume = {91}, 
number = {}, 
pages = {1-29}, 
year = {1993}}

@Article{Krishna1997,
author = {R. Krishna and J.A. Wesselingh},
title = {The {Maxwell-Stefan} approach to mass transfer},
journal = {Chem. Eng. Sci.},
volume = {52}, 
number = {6}, 
pages = {861-911}, 
year = {1997}}

@Article{Liu2011,
author = {X. Liu and A. Bardow and T.J.H. Vlugt},
title = {Multicomponent {Maxwell−Stefan} Diffusivities at Infinite Dilution},
journal = {Ind. Eng. Chem. Res.},
volume = {50}, 
number = {8}, 
pages = {4776-4782}, 
year = {2011}}

@Article{Liu2012,
author = {X. Liu and A. Mart\'in-Calvo and E. McGarrity and S.K. Schnell and S. Calero and J.-M. Simon and D. Bedeaux and S. Kjelstrup and A. Bardow and T.J.H. Vlugt},
title = {Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations},
journal = {Ind. Eng. Chem. Res.},
volume = {51}, 
number = {30}, 
pages = {10247-10258}, 
year = {2012}}

@Article{McGrath2011a,
author = {M.J. McGrath and I.-F.W. Kuo and J.N. Ghogomu and C.J. Mundy and J.I. Siepmann},
title = {Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory},
journal = {J. Phys. Chem. B},
volume = {115}, 
number = {40}, 
pages = {11688-11692}, 
year = {2011}}

@Article{McGrath2011b,
author = {M.J. McGrath and I.-F.W. Kuo and J.I. Siepmann},
title = {Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional},
journal = {Phys. Chem. Chem. Phys.},
volume = {13}, 
number = {44}, 
pages = {19943-19950}, 
year = {2011}}

@Article{Baer2011,
author = {M.D. Baer and M.J. McGrath and I.-F.W. Kuo and J.I. Siepmann and D.J. Tobias},
title = {Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory},
journal = {J. Chem. Phys.},
volume = {135}, 
pages = {art.\ no.\ 124712}, 
year = {2011}}

@Article{Ban2009,
author = {S. Ban and T.J.H. Vlugt},
title = {Zeolite microporosity studied by molecular simulation},
journal = {Mol. Simulat.},
volume = {35}, 
number = {12-13}, 
pages = {1105-1115}, 
year = {2009}}

@Article{Grosch2012,
author = {J.S. Grosch and F. Paesani},
title = {Molecular-Level Characterization of the Breathing Behavior of the Jungle-Gym-type DMOF-1 Metal–Organic Framework},
journal = {J. Am. Chem. Soc.},
volume = {134}, 
number = {9}, 
pages = {4207–4215}, 
year = {2012}}

@Article{Schoenecker2012,
author = {P.M. Schoenecker and C.G. Carson and H. Jasuja and C.J.J. Flemming and K.S. Walton},
title = {Effect of Water Adsorption on Retention of Structure and Surface Area of Metal-Organic Frameworks},
journal = {Ind. Eng. Chem. Res.},
volume = {51}, 
number = {18}, 
pages = {6513-6519}, 
year = {2012}}

@Article{Fang2012,
author = {H. Fang and P. Kamakoti and J. Zang and S. Cundy and C. Paur and P.I. Ravikovitch and D.S. Sholl},
title = {Prediction of {CO2} Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected {DFT} Calculations},
journal = {J. Phys. Chem. C},
volume = {116}, 
number = {19}, 
pages = {10692-10701}, 
year = {2012}}

@Article{Thomas2006,
author = {L.L. Thomas and T.J. Christakis and W.L. Jorgensen},
title = {Conformation of Alkanes in the Gas Phase and Pure Liquids},
journal = {J. Phys. Chem. B},
volume = {110}, 
number = {}, 
pages = {21198-21204}, 
year = {2006}}


@Article{Partay2010,
author = {L.B. P\'aray and A.P. Bart\'ok and G. Cs\'anyi},
title = {Efficient Sampling of Atomic Configurational Spaces},
journal = {J. Phys. Chem. B},
volume = {114}, 
number = {32}, 
pages = {10502-10512}, 
year = {2010}}

@Article{Brewer2011,
author = {B.J. Brewer and L.B. P\'artay and G. Cs\'anyi},
title = {Diffusive nested sampling},
journal = {Stat. Comput.},
volume = {21}, 
number = {}, 
pages = {649-656}, 
year = {2011}}

@inproceedings{Skilling2004, 
  author={J. Skilling},
  title={Nested Sampling},
  booktitle={Bayesian Inference and Maximum Entropy Methods in Science and Engineering: 24th International Workshop on Bayesian Inference and Maximum Entropy Methods in Science and Engineering},
  year={2004},
  editor={},
  publisher={},
  address={Garching, Germany},
  pages={pp. 395-405}}

@Article{Skilling2006,
author = {J. Skilling},
title = {Nested sampling for general Bayesian computation},
journal = {Bayesian Anal.},
volume = {1}, 
number = {4}, 
pages = {833-859}, 
year = {2006}}

@Article{Vitalis2009,
author = {A. Vitalis and R.V. Pappu},
title = {Methods for Monte Carlo Simulations of Biomacromolecules},
journal = {Annu. Rep. Comput. Chem.},
volume = {5}, 
number = {9}, 
pages = {49-76}, 
year = {2009}}

@Article{Fay1992,
author = {P.J. Fay and J.R. Ray}, 
title = {Monte-Carlo simulations in the isoenthalpic-isotension-isobaric ensemble},
journal = {Phys. Rev. A}, 
volume = {46}, 
number = {8}, 
pages = {4645-4649}, 
year = {1992}}


@Article{Ray1993,
author = {J.R. Ray and R.J. Wolf}, 
title = {Monte-Carlo Simulations are constant chemical-potential and pressure},
journal = {J. Chem. Phys.}, 
volume = {98}, 
number = {3}, 
pages = {2263-2267}, 
year = {1993}}

@Article{Do2011,
author = {H. Do and J.D. Hirst and R.J. Wheatley},
title = {Rapid calculation of partition functions and free energies of fluids},
journal = {J. Chem. Phys.}, 
volume = {135}, 
number = {}, 
pages = {174105}, 
year = {2011}}

@Article{Do2012,
author = {H. Do and J.D. Hirst and R.J. Wheatley},
title = {Calculation of Partition Functions and Free Energies of a Binary Mixture Using the Energy Partitioning Method: Application to Carbon Dioxide and Methane},
journal = {J. Phys. Chem. B}, 
volume = {116}, 
number = {15}, 
pages = {4535-4542}, 
year = {2012}}

@Article{Wang2001a,
author = {F. Wang and D.P. Landau},
title = {Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram},
journal = {Phys. Rev. E}, 
volume = {64}, 
number = {}, 
pages = {056101}, 
year = {2001}}

@Article{Wang2001b,
author = {F. Wang and D.P. Landau},
title = {Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States},
journal = {Phys. Rev. Lett.}, 
volume = {86}, 
number = {10}, 
pages = {2050-2053}, 
year = {2001}}

@Article{Landau2004,
author = {D.P. Landau and S.-H. Tsai and M. Exler},
title = {A new approach to Monte Carlo simulations in statistical physics: Wang-Landau sampling},
journal = {Am. J. Phys.},
volume = {72}, 
number = {10}, 
pages = {1294-1302}, 
year = {2004}}

@Article{Shell2002,
author = {M.S. Shell and P.G. Debenedetti and A. Z. Panagiotopoulos},
title = {Generalization of the Wang-Landau method for off-lattice simulations},
journal = {Phys. Rev. E},
volume = {66}, 
number = {}, 
pages = {056703}, 
year = {2002}}

@Article{Schulz2003,
author = {B.J. Schulz and K. Binder and M. Muller and D.P. Landau},
title = {Avoiding boundary effects in Wang-Landau sampling},
journal = {Phys. Rev. E},
volume = {67}, 
number = {}, 
pages = {067102}, 
year = {2003}}

@Article{CunhaNetto2008,
author = {A.G. Cunha-Netto and A.A. Caparica and S.-H. Tsai and R. Dickman and D.P. Landau},
title = {Improving Wang-Landau sampling with adaptive windows},
journal = {Phys. Rev. E},
volume = {78}, 
number = {}, 
pages = {055701}, 
year = {2008}}

@Article{Ferrenberg1988a,
author = {A.M. Ferrenberg and R.H. Swendsen},
title = {New Monte Carlo technique for studying phase transitions},
journal = {Phys. Rev. Lett.}, 
volume = {61}, 
number = {23}, 
pages = {2635-2638}, 
year = {1988}}

@Article{Ferrenberg1988b,
author = {A.M. Ferrenberg and R.H. Swendsen},
title = {Optimized Monte Carlo data analysis},
journal = {Phys. Rev. Lett.}, 
volume = {63}, 
number = {12}, 
pages = {1195-1198},
year = {1988}}

@Article{Persson2012,
author = {R.A.X. Persson},
title = {Perturbation method to calculate the density of states},
journal = {Phys. Rev. E}, 
volume = {86}, 
number = {}, 
pages = {066708},
year = {2012}}


@Article{Ming1996,
author = {L. Ming and S. Nordholm and H.W. Schranz},
title = {On the estimation of anharmonic densities of states of molecules},
journal = {Chem. Phys. Lett.}, 
volume = {248}, 
number = {3-4}, 
pages = {228–236},
year = {1996}}

@Article{Labastie1990,
author = {P. Labastie and R.L. Whetten},
title = {Statistical thermodynamics of the cluster solid-liquid transition},
journal = {Phys. Rev. Lett.}, 
volume = {65}, 
number = {13}, 
pages = {1567–1570},
year = {1990}}

@Article{Cheng1992,
author = {H.-P. Cheng and X. Li and R.L. Whetten and R.S. Berry},
title = {Complete statistical thermodynamics of the cluster solid-liquid transition},
journal = {Phys. Rev. A},
volume = {46}, 
number = {2}, 
pages = {791-800},
year = {1992}}


@Article{Poteau1994,
author = {R. Poteau and F. Spiegelmann P. Labastie},
title = {Isomerisation and phase transitions in small sodium clusters},
journal = {Z. Phys. D: At., Mol. Clusters},
volume = {30}, 
number = {1}, 
pages = {57-68},
year = {1994}}


@Article{Berg1991,
author = {B. A. Berg and T. Neuhaus},
title = {Multicanonical algorithms for first order phase transitions},
journal = {Phys. Lett. B},
volume = {267}, 
number = {2}, 
pages = {249–253},
year = {1991}}


@Article{Calvo1995,
author = {F. Calvo and P. Labastie},
title = {Configurational density of states from molecular dynamics simulations},
journal = {Chem. Phys. Lett.},
volume = {247}, 
number = {4-6}, 
pages = {395–400},
year = {1995}}

@Article{Lee1993,
author = {J. Lee},
title = {New Monte Carlo algorithm: Entropic sampling},
journal = {Phys. Rev. Lett.},
volume = {71}, 
number = {2}, 
pages = {211–214},
year = {1993}}

@Article{Geyer1995,
author = {C.J. Geyer and E.A. Thompson},
title = {Annealing Markov Chain Monte Carlo with Applications to Ancestral Inference},
journal = {J. Am. Stat. Assoc.},
volume = {90}, 
number = {431}, 
pages = {909-920},
year = {1995}}

@Article{Wang1999,
author = {J.-S. Wang and T. K. Tay and R. H. Swendsen},
title = {Transition Matrix Monte Carlo Reweighting and Dynamics},
journal = {Phys. Rev. Lett.},
volume = {82}, 
number = {3}, 
pages = {476-479},
year = {1999}}

@Article{Heilmann2005,
author = {F. Heilmann and K. H. Hoffmann},
title = {{ParQ}--high-precision calculation of the density of states},
journal = {Europhys. Lett.},
volume = {70}, 
number = {2}, 
pages = {155–161},
year = {2005}}

@Article{Potoff1998,
author = {J.J. Potoff and A.Z. Panagiotopoulos}, 
title = {Critical point and phase behavior of the pure fluid and a Lennard-Jones mixture}, 
journal = {J. Chem. Phys.}, 
volume = {109}, 
number = {24}, 
pages = {10914-10920}, 
year = {1998}}

@Article{Panagiotopoulos2000,
author = {A.Z. Panagiotopoulos}, 
title = {Monte Carlo methods for phase equilibria of fluids}, 
journal = {J. Phys-condens. Mat.}, 
volume = {12}, 
number = {3}, 
pages = {25-52}, 
year = {2000}}

@Article{Fenwick2008,
author = {M.K. Fenwick}, 
title = {A direct multiple histogram reweighting method for optimal computation of the density of states}, 
journal = {J. Chem. Phys.}, 
volume = {129}, 
number = {12}, 
pages = {125106}, 
year = {2008}}

@Article{Wilding1995,
author = {N.B. Wilding}, 
title = {Critical-point and coexistence-curve properties of the Lennard-Jones fluid: A finite-size scaling study},
journal = {Phys. Rev. E}, 
volume = {52}, 
number = {}, 
pages = {602-611}, 
year = {1995}}

@Article{Wilding1997,
author = {N.B. Wilding}, 
title = {Critical end point behavior in a binary mixture},
journal = {Phys. Rev. E}, 
volume = {55}, 
number = {}, 
pages = {6624-6631}, 
year = {1997}}

@Article{Wilding2001,
author = {N.B. Wilding}, 
title = {Computer simulation of fluid phase transitions},
journal = {Am. J. Phys.}, 
volume = {69}, 
number = {11}, 
pages = {1147-1155}, 
year = {2001}}

@Article{Kiyohara1997,
author = {K. Kiyohara and K.E. Gubbins and A.Z. Panagiotopoulos},
title = {Phase coexistence properties of polarizable Stockmayer fluids},
journal = {J. Chem. Phys.}, 
volume = {106}, 
number = {8}, 
pages = {3338}, 
year = {1997}}

@Article{Conrad1998,
author = {P.B. Conrad and J.J. {de Pablo}},
title = {Phase coexistence properties of polarizable Stockmayer fluids},
journal = {Fluid Phase Equilibria},
volume = {150-151}, 
number = {}, 
pages = {51-61}, 
year = {1998}}

@Article{dePablo1999,
author = {J.J. {de Pablo} and Q. Yan and F.A. Esobedo},
title = {Simulation of Phase Transitions in Fluids},
journal = {Annual Review of Physical Chemistry},
volume = {50}, 
number = {}, 
pages = {377-411}, 
year = {1999}}

@Article{Adams1979,
author = {D.J. Adams and E.M. Adams and G.J. Hills},
title = {Computer simulation of Polar Liquids},
journal = {Mol. Phys.},
volume = {38},
number = {2},
pages = {387-400},
year = {1979}}

@Article{Andrea1983,
author = {T.A. Andrea and W.C. Swope and H.C. Andersen},
title = {The role of long ranged forces in determining the structure and properties of liquid water},
journal = {J. Chem. Phys.},
volume = {79},
number = {9},
pages = {4576-4584},
year = {1983}}

@Article{Steinbach1994,
author = {P.J. Steinbach and B.R. Brooks},
title = {New spherical-cutoff methods for lone-range forces in macromolecular simulation},
journal = {J. Comput. Chem.},
volume = {15},
number = {7},
pages = {667-683},
year = {1994}}


@Article{Earl2005,
author = {D.J. Earl and M.W. Deem},
title = {Parallel tempering: Theory, applications, and new perspectives},
journal = {Phys. Chem. Chem. Phys.},
volume = {7}, 
number = {}, 
pages = {3910-3916}, 
year = {2005}
}

@Article{Swendsen1986,
author = {R.H. Swendsen and J.S. Wang},
title = {Replica {Monte Carlo} simulation of spin glasses},
journal = {Phys. Rev. Lett.},
volume = {57}, 
number = {}, 
pages = {2607-2609}, 
year = {1986}
}

@Article{Sugita1999,
author = {Y. Sugita and Y. Okamoto},
title = {Replica-exchange molecular dynamics method for protein folding},
journal = {Chem. Phys. Lett.},
volume = {314}, 
number = {}, 
pages = {141-151}, 
year = {1999}
}

@inproceedings{Geyer1991, 
  author={C.J. Geyer},
  title={Proceedings of the 23rd Symposium on the Interface},
  booktitle={Computing Science and Statistics},
  year={1991},
  editor={},
  publisher={American Statistical Association},
  address={New York},
  pages={156-163}
}

@inproceedings{Theodorou2002, 
  author={D.N. Theodorou},
  title={Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems},
  booktitle={Bridging Time Scales: Molecular Simulations for the Next Decade},
  year={2002},
  editor={P. Nielaba and M. Mareschal and G. Ciccotti},
  publisher={Springer-Verlag},
  address={Berlin},
  pages={69-128}
}


@Article{vanErp2010,
author = {T.S. {van Erp} and D. Dubbeldam and T.P. Caremans and S. Calero and J.A. Martens}, 
title = {Effective Monte Carlo Scheme for Multicomponent Gas Adsorption and Enantioselectivity in Nanoporous Materials}, 
journal = {J. Phys. Chem. Lett.}, 
volume = {1}, 
number = {14}, 
pages = {2154-2158}, 
year = {2010}}

@Article{Uhlherr2003,
author = {A. Uhlherr},
title = {Parallel Monte Carlo simulations by asynchronous domain decomposition},
journal = {Comp. Phys. Comm.}, 
volume = {155}, 
number = {1}, 
pages = {31-41}, 
year = {2003}}

@Article{Heffelfinger2000,
author = {G.S. Heffelfinger},
title = {Parallel atomistic simulations},
journal = {Comp. Phys. Comm.}, 
volume = {128}, 
number = {}, 
pages = {219-237}, 
year = {2000}}

@Article{Uhlherr2006,
author = {A. Uhlherr and D.N. Theodorou},
title = {Accelerating molecular simulations by reversible mapping between local minima},
journal = {J. Chem. Phys.}, 
volume = {125}, 
number = {}, 
pages = {084107}, 
year = {2006}}

@Article{Theodorou2010,
author = {D.N. Theodorou},
title = {Progress and Outlook in Monte Carlo Simulations},
journal = {Ind. Eng. Chem. Res.},
volume = {49}, 
number = {}, 
pages = {3047-3058}, 
year = {2010}}

@Article{Rosenbluth1955,
author = {M.N. Rosenbluth and A.W. Rosenbluth},
title = {Monte Carlo simulations of the average extension of molecular chains},
journal = {J. Chem. Phys.},
volume = {23}, 
number = {}, 
pages = {356-359}, 
year = {1955}}

@Article{Kofke2005,
author = {D.A. Kofke},
title = {Free energy methods in molecular simulation},
journal = {Fluid Phase Equilib.},
volume = {228-229}, 
number = {}, 
pages = {41-48}, 
year = {2005}}

@Article{Dodd1993,
author = {L.R. Dodd and T.D. Boone and D.N. Theodorou},
title = {A Concerted Rotation Algorithm for Atomistic Monte Carlo Simulation of Polymer Melts and Glasses},
journal = {Mol. Phys.},
volume = {78}, 
number = {}, 
pages = {961-996}, 
year = {1993}}

@Article{Pant1995,
author = {P.V.K. Pant and D.N. Theodorou},
title = {Variable Connectivity Method for the Atomistic Monte Carlo Simulation of Polydisperse Polymer Melts},
journal = {Macromolecules},
volume = {28}, 
number = {21}, 
pages = {7224-7234}, 
year = {1995}}

@Article{Mavrantzas1999,
author = {V.G. Mavrantzas and T.D. Boone and E. Zervopoulou and D.N. Theodorou},
title = {End-Bridging Monte Carlo:  A Fast Algorithm for Atomistic Simulation of Condensed Phases of Long Polymer Chains},
journal = {Macromolecules},
volume = {32}, 
number = {15}, 
pages = {5072-5096}, 
year = {1999}}

@Article{Zhang2007,
author = {J. Zhang and S.C. Kou and J.S. Liu},
title = {Biopolymer structure simulation and optimization via fragment regrowth Monte Carlo},
journal = {J. Chem. Phys.},
volume = {126}, 
number = {}, 
pages = {225101}, 
year = {2007}}

@Article{Wall1975,
author = {F.T. Wall and F. Mandel},
title = {Macromolecular dimensions obtained by an efficient Monte Carlo method without sample attrition},
journal = {J. Chem. Phys.},
volume = {63}, 
number = {}, 
pages = {4592-4595}, 
year = {1975}}

@Article{Frenkel2006,
author = {D. Frenkel},
title = {Waste-Recyling Monte Carlo},
journal = {Lecture Notes in Physics},
volume = {703}, 
number = {}, 
pages = {127-137}, 
year = {2006}}

@article{DLPOLY,
author={I.T. Todorov, W. Smith, K. Trachenko and M.T. Dove},
title={DLPOLY: 3 new dimensions in molecular dynamics simulations via massive parallelism},
journal={Journal of Materials Chemistry},
year= {2006},
volume={16},
pages={1911-1918},
ee={ http://www.ccp5.ac.uk/DL_POLY/}
}

%manual, author, organization, address, edition, month
@manual{Tinker,
author={J. W. Ponder},
title={TINKER Software Tools for Molecular Design},
edition={version 5.0},
address={ Washington University School of Medicine, Saint Louis, MO, 2009},
ee={ http://dasher.wustl.edu/tinker}}

@article {DYNAMO,
author = {Bannerman, M. N. and Sargant, R. and Lue, L.},
title = {DynamO: a free ${\cal O}$(N) general event-driven molecular dynamics simulator},
journal = {Journal of Computational Chemistry},
volume = {32},
number = {15},
publisher = {Wiley Subscription Services, Inc., A Wiley Company},
issn = {1096-987X},
url = {http://dx.doi.org/10.1002/jcc.21915},
doi = {10.1002/jcc.21915},
pages = {3329--3338},
keywords = {molecular dynamics, event-driven simulation, discontinuous potentials, hard spheres, square-well potential},
year = {2011},
ee={http://dynamomd.org/}}

%
%
@article{GULP,
author={J.D. Gale},
title ={GULP - a computer program for the symmetry adapted simulation of solids},
journal={JCS Faraday Trans},
volume={93},
number={629},
year={1997},
ee={http://projects.ivec.org/gulp/}
}

@manual{MStudio,
  author = {This issue},
  title = { Materials Studio," Accelrys. © 2001-2007 Accelrys Software Inc.},
  ee= {http://accelrys.com/products/materials-studio/polymers-and-classical-simulation-software.htmlt},
}



@article{LAMMPS,
title = "Fast Parallel Algorithms for Short-Range Molecular Dynamics",
journal = "Journal of Computational Physics",
volume = "117",
number = "1",
pages = "1 - 19",
year = "1995",
note = "",
issn = "0021-9991",
doi = "10.1006/jcph.1995.1039",
url = "http://www.sciencedirect.com/science/article/pii/S002199918571039X",
author = "Steve Plimpton",
ee="http://lammps.sandia.gov/",
}
%%massivley parallel, scalability really good.

%
@article{GROMACS,
author={H.J.C. Berendsen, D. van der Spoel and R. van Drunen},
title={GROMACS: A message-passing parallel molecular dynamics implementation},
journal={ Comp. Phys. Comm.},
volume={91},
pages={43-56},
year={1995},
ee={http://www.gromacs.org/},
}
 
@article{GROMACS2, 
author={  Erik Lindahl, Berk Hess and David van der Spoel},
title={GROMACS 3.0: A package for molecular simulation and trajectory analysis},
journal= {J. Mol. Mod.},
volume={7},
pages={306-317},
year={2001},
}

@article {BOSS2,
author = {Jorgensen, William L. and Tirado–Rives, Julian},
title = {Molecular modeling of organic and biomolecular systems using BOSS and MCPRO},
journal = {Journal of Computational Chemistry},
volume = {26},
number = {16},
publisher = {Wiley Subscription Services, Inc., A Wiley Company},
issn = {1096-987X},
url = {http://dx.doi.org/10.1002/jcc.20297},
doi = {10.1002/jcc.20297},
pages = {1689--1700},
keywords = {BOSS, MCPRO, molecular modeling, conformational search, QM/MM, Monte Carlo statistical mechanics, enzymatic reactions, protein–ligand binding},
ee={http://zarbi.chem.yale.edu/software.html},
year = {2005},
}
%title={ BOSS - Biochemical and Organic Simulation System},
@book{BOSS,
author={W. L. Jorgensen},
title={Encyclopedia of Computational Chemistry}, 
publisher={P. v.R. Schleyer,Wiley},
address={New York },
year={1998},
volume={5},
pages={3281-3285},
ee={http://zarbi.chem.yale.edu/software.html},
}

@manual{MCPRO,
author={W. L. Jorgensen Research Group, Yale University},
title={MCPRO},
ee={http://www.cemcomco.com/BOSS_and_MCPRO_Distribution125.html},
}
%citations of new implementation in website


@inproceedings{ETOMICA,
 author = {Bucher, Henrique F. and Schultz, Andrew J. and Kofke, David A.},
 title = {An Eclipse-based environment for molecular simulation},
 booktitle = {Proceedings of the 2005 OOPSLA workshop on Eclipse technology eXchange},
 series = {eclipse '05},
 year = {2005},
 isbn = {1-59593-342-5},
 location = {San Diego, California},
 pages = {130--134},
 numpages = {5},
 url = {http://doi.acm.org/10.1145/1117696.1117723},
 doi = {10.1145/1117696.1117723},
 acmid = {1117723},
 publisher = {ACM},
 address = {New York, NY, USA},
 keywords = {API, IDE, molecular simulation},
 ee={http://www.etomica.org/},
} 

%University of Buffalo, Deparment of Chemical Engineering, center for computational research
@manual{TOWHEE,
  author = {Marcus G. Martin},
  title = {Towhee},
    ee = {http://towhee.sourceforge.net},
 }


%
%
%%BIGMAC{Tuijs Phd thesis? PhdThesis title school, year 
%. BIGMAC, A Configurational Bias Monte Carlo Program,

@manual{BIGMAC,
author={T.J.H Vlugt and B. Smit },
title={The BIGMAC: A configurational Bias Monte Carlo Program},
year={1998},
address={University of Amsterdam},
ee={http://molsim.chem.uva.nl/bigmac/},
}
%%MEDEA
%%lammps is actually from MEDEA, MEDEA gibbs is just one of the libraries???
%%Thermodynamics of fluids and adsorption

@manual{MEDEA-Gibbs,
author={check},
title={MedeA Gibbs},
ee={http://www.materialsdesign.com/medea/medea-gibbs-thermodynamics-fluids-adsorption}
}
%http://www.mendeley.com/catalog/prediction-equilibrium-properties-cyclic-alkanes-monte-carlo-simulationnew-anisotropic-united-atoms-intermolecular-potentialnew-transfer-bias-method-14/
%J. Chem. Phys. 126, 164105 (2007); http://dx.doi.org/10.1063/1.2720835 (8 pages)
%Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide
%Christoph Bratschi1, Hanspeter Huber1, and Debra J. Searles2 

%%ee={http://www.materialsdesign.com/medea/medea-gibbs}
%
%MUSIC
@article{MUSIC,
title = "Parallel molecular dynamics on a multi signalprocessor system",
journal = "Computer Physics Communications",
volume = "75",
number = "1–2",
pages = "65 - 86",
year = "1993",
note = "",
issn = "0010-4655",
doi = "10.1016/0010-4655(93)90165-9",
url = "http://www.sciencedirect.com/science/article/pii/0010465593901659",
author = "W. Scott and A. Gunzinger and B. Bäumle and P. Kohler and U.A. Müller and H-R.Vonder Mühll and A. Eichenberger and W. Guggenbühl and N. Ironmonger and F. Müller-Plathe and W.F. van Gunsteren",
ee={},
}

@article{RASPA,
title = "RASPA 1.0: Molecular Software Package for Adsorption and Diffusion in Flexible Nanoporous Materials",
author = "D. Dubbeldam and S. Calero and D.E. Ellis and R.Q. Snurr"},
year = "2013"
}