text:
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},
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@Book{Adamson1997,
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@Article{Walton2007,
  author =       {K.S. Walton and R.Q. Snurr},
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  pages =        {8552-8556},
  year =         {2007}
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@Article{Rowsell2004b,
  author =       {J.L.C. Rowsell and A.R. Millward and K.S. Park and O.M. Yaghi},
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@Article{Kaneko1994,
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