-
1
-
-
78650612270
-
Configurational bias Monte Carlo: A new sampling scheme for flexible chains
-
Siepmann JI, Frenkel D. Configurational bias Monte Carlo: a new sampling scheme for flexible chains. Mol Phys. 1992; 75: 59-70
-
(1992)
Mol Phys
, vol.75
, pp. 59-70
-
-
Siepmann, J.I.1
Frenkel, D.2
-
2
-
-
0000675273
-
Monte Carlo simulations of the mechanical relaxation of a self-assembled monolayer
-
Siepmann JI, McDonald IR. Monte Carlo simulations of the mechanical relaxation of a self-assembled monolayer. Phys Rev Lett. 1993; 70: 453-456
-
(1993)
Phys Rev Lett
, vol.70
, pp. 453-456
-
-
Siepmann, J.I.1
McDonald, I.R.2
-
3
-
-
84947372907
-
A method for the direct calculation of chemical potentials for dense chain systems
-
Siepmann JI. A method for the direct calculation of chemical potentials for dense chain systems. Mol Phys. 1990; 70: 1145-1158
-
(1990)
Mol Phys
, vol.70
, pp. 1145-1158
-
-
Siepmann, J.I.1
-
4
-
-
84946312981
-
Monte Carlo simulations of mixed monolayers
-
Siepmann JI, McDonald IR. Monte Carlo simulations of mixed monolayers. Mol Phys. 1992; 75: 255-259
-
(1992)
Mol Phys
, vol.75
, pp. 255-259
-
-
Siepmann, J.I.1
McDonald, I.R.2
-
5
-
-
5544297022
-
Folding of model heteropolymer by configurational-bias Monte Carlo
-
Siepmann JI, Sprik M. Folding of model heteropolymer by configurational-bias Monte Carlo. Chem Phys Lett. 1992; 199: 220-224
-
(1992)
Chem Phys Lett
, vol.199
, pp. 220-224
-
-
Siepmann, J.I.1
Sprik, M.2
-
6
-
-
3943049710
-
Computer simulations in the Gibbs ensemble
-
Smit B, De Smedt Ph, Frenkel D. Computer simulations in the Gibbs ensemble. Mol. Phys. 1989; 68: 931-950
-
(1989)
Mol. Phys
, vol.68
, pp. 931-950
-
-
Smit, B.1
De Smedt, P.2
Frenkel, D.3
-
7
-
-
84907891355
-
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
-
Panagiotopoulos AZ. Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble. Mol Phys. 1987; 61: 813-826
-
(1987)
Mol Phys
, vol.61
, pp. 813-826
-
-
Panagiotopoulos, A.Z.1
-
8
-
-
3943092257
-
Phase equilibria by simulation in the Gibbs ensemble. Alternative derivation, generalization and application to mixture and membrane equilibria
-
Panagiotopoulos AZ, Quirke N, Stapleton M, Tildesley DJ. Phase equilibria by simulation in the Gibbs ensemble. Alternative derivation, generalization and application to mixture and membrane equilibria. Mol Phys. 1988; 63: 527-545
-
(1988)
Mol Phys
, vol.63
, pp. 527-545
-
-
Panagiotopoulos, A.Z.1
Quirke, N.2
Stapleton, M.3
Tildesley, D.J.4
-
9
-
-
0002951390
-
Direct simulation of phase equilibria of chain molecules
-
Mooij GCAM, Frenkel D, Smit B. Direct simulation of phase equilibria of chain molecules. J Phys Condens Matter. 1992; 4: L255-L259
-
(1992)
J Phys Condens Matter
, vol.4
-
-
Mooij, G.1
Frenkel, D.2
Smit, B.3
-
10
-
-
0027664554
-
Simulating the critical behaviour of complex fluids
-
Siepmann JI, Karaborni S, Smit B. Simulating the critical behaviour of complex fluids. Nature. 1993; 365: 330-332
-
(1993)
Nature
, vol.365
, pp. 330-332
-
-
Siepmann, J.I.1
Karaborni, S.2
Smit, B.3
-
11
-
-
0028431448
-
Simulating the adsorption of alkanes in zeolites
-
Smit B, Siepmann JI. Simulating the adsorption of alkanes in zeolites. Science. 1994; 264: 1118-1120
-
(1994)
Science
, vol.264
, pp. 1118-1120
-
-
Smit, B.1
Siepmann, J.I.2
-
12
-
-
0000013131
-
Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes
-
Martin MG, Siepmann JI. Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes. J Phys Chem B. 1999; 103: 4508-4517
-
(1999)
J Phys Chem B
, vol.103
, pp. 4508-4517
-
-
Martin, M.G.1
Siepmann, J.I.2
-
13
-
-
0001061046
-
Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes
-
Martin MG, Siepmann JI. Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes. J Phys Chem B. 1998; 102: 2569-2577
-
(1998)
J Phys Chem B
, vol.102
, pp. 2569-2577
-
-
Martin, M.G.1
Siepmann, J.I.2
-
14
-
-
84888365367
-
-
editor. Chemical Industry of the Future Technology Roadmap for Computational Chemistry
-
Thompson TB., editor. Chemical Industry of the Future Technology Roadmap for Computational Chemistry; 1999. Available from: http://www1.eere.energy.gov/manufacturing/resources/chemicals/pdfs/compchemistry-roadmap.pdf
-
(1999)
-
-
Thompson, T.B.1
-
15
-
-
84888381694
-
-
MCCCS Towhee
-
MCCCS Towhee. Available from: http://towhee.sourceforge.net
-
-
-
-
16
-
-
0001189010
-
COMPASS: An ab initio force-field optimized for condensed-phase applications-Overview with details on alkane and benzene compounds
-
Sun H. COMPASS: an ab initio force-field optimized for condensed-phase applications-overview with details on alkane and benzene compounds. J Phys Chem B. 1998; 102: 7338-7364
-
(1998)
J Phys Chem B
, vol.102
, pp. 7338-7364
-
-
Sun, H.1
-
17
-
-
5744249209
-
Equation of state calculations by fast computing machines
-
Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E. Equation of state calculations by fast computing machines. J Chem Phys. 1953; 21: 1087-1092
-
(1953)
J Chem Phys
, vol.21
, pp. 1087-1092
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
Teller, E.5
-
18
-
-
0002674261
-
NpT-ensemble Monte Carlo calculations for binary liquid mixtures
-
McDonald IR. NpT-ensemble Monte Carlo calculations for binary liquid mixtures. Mol Phys. 1972; 23: 41-58
-
(1972)
Mol Phys
, vol.23
, pp. 41-58
-
-
McDonald, I.R.1
-
19
-
-
0000252561
-
Investigations of phase transitions by a Monte-Carlo method
-
Norman GE, Filinov VS. Investigations of phase transitions by a Monte-Carlo method. High Temp. 1969; 7: 216-222
-
(1969)
High Temp
, vol.7
, pp. 216-222
-
-
Norman, G.E.1
Filinov, V.S.2
-
20
-
-
0034274815
-
A novel Monte Carlo algorithm for simulating strongly associating fluids: Applications to water, hydrogen fluoride, and acetic acid
-
Chen B, Siepmann JI. A novel Monte Carlo algorithm for simulating strongly associating fluids: applications to water, hydrogen fluoride, and acetic acid. J Phys Chem B. 2000; 104: 8725-8734
-
(2000)
J Phys Chem B
, vol.104
, pp. 8725-8734
-
-
Chen, B.1
Siepmann, J.I.2
-
21
-
-
0035892160
-
Improving the efficiency of the aggregation-volume-bias Monte Carlo algorithm
-
Chen B, Siepmann JI. Improving the efficiency of the aggregation-volume-bias Monte Carlo algorithm. J Phys Chem B. 2001; 105: 11275-11282
-
(2001)
J Phys Chem B
, vol.105
, pp. 11275-11282
-
-
Chen, B.1
Siepmann, J.I.2
-
22
-
-
33746612843
-
Using arbitrary trial distributions to improve intramolecular sampling in configurational-bias Monte Carlo
-
Martin MG, Frischknecht AL. Using arbitrary trial distributions to improve intramolecular sampling in configurational-bias Monte Carlo. Mol Phys. 2006; 104: 2439-2456
-
(2006)
Mol Phys
, vol.104
, pp. 2439-2456
-
-
Martin, M.G.1
Frischknecht, A.L.2
-
23
-
-
0001114797
-
Improving the efficiency of the configurational-bias Monte Carlo algorithm
-
Vlugt TJH, Martin MG, Smit B, Siepmann JI, Krishna R. Improving the efficiency of the configurational-bias Monte Carlo algorithm. Mol Phys. 1998; 94: 727-733
-
(1998)
Mol Phys
, vol.94
, pp. 727-733
-
-
Vlugt, T.J.H.1
Martin, M.G.2
Smit, B.3
Siepmann, J.I.4
Krishna, R.5
-
24
-
-
84977266737
-
Die Berchnung optischer und elektrostatischer Gitterpotentiale
-
Ewald PP. Die Berchnung optischer und elektrostatischer Gitterpotentiale. Ann Phys. 1921; 64: 253-287
-
(1921)
Ann Phys
, vol.64
, pp. 253-287
-
-
Ewald, P.P.1
-
25
-
-
84914325477
-
Interionic potentials in alkali halides and their use in simulations of the molten salts
-
Sangster MJL, Dixon M. Interionic potentials in alkali halides and their use in simulations of the molten salts. Adv Phys. 1976; 25: 247-343
-
(1976)
Adv Phys
, vol.25
, pp. 247-343
-
-
Sangster, M.J.L.1
Dixon, M.2
-
26
-
-
0042640726
-
Some topics in the theory of fluids
-
Widom B. Some topics in the theory of fluids. J Chem Phys. 1963; 39: 2808-2812
-
(1963)
J Chem Phys
, vol.39
, pp. 2808-2812
-
-
Widom, B.1
-
27
-
-
33845554689
-
Potential-distribution theory and the statistical mechanics of fluids
-
Widom B. Potential-distribution theory and the statistical mechanics of fluids. J Phys Chem. 1982; 86: 869-872
-
(1982)
J Phys Chem
, vol.86
, pp. 869-872
-
-
Widom, B.1
-
28
-
-
80054699540
-
A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules
-
Shah JK, Maginn EJ. A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules. J Chem Phys. 2001; 135: 134121
-
(2001)
J Chem Phys
, vol.135
, pp. 134121
-
-
Shah, J.K.1
Maginn, E.J.2
-
30
-
-
12144290488
-
The first industrial fluid properties simulation challenge
-
Case F, Chaka A, Friend DG, Frurip D, Golab J, Johnson R, Moore J, Mountain RD, Olson J, Schiller M, Storer J. The first industrial fluid properties simulation challenge. Fluid Phase Equilib. 2004; 217: 1-10
-
(2004)
Fluid Phase Equilib
, vol.217
, pp. 1-10
-
-
Case, F.1
Chaka, A.2
Friend, D.G.3
Frurip, D.4
Golab, J.5
Johnson, R.6
Moore, J.7
Mountain, R.D.8
Olson, J.9
Schiller, M.10
Storer, J.11
-
31
-
-
35148880338
-
The third industrial fluid properties simulation challenge
-
Case FH, Brennan J, Chaka A, Dobbs KD, Friend DG, Frurip D, Gordon PA, Moore J, Mountain RD, Olson J, Ross RB, Schiller M, Shen VK. The third industrial fluid properties simulation challenge. Fluid Phase Equilib. 2007; 260: 153-163
-
(2007)
Fluid Phase Equilib
, vol.260
, pp. 153-163
-
-
Case, F.H.1
Brennan, J.2
Chaka, A.3
Dobbs, K.D.4
Friend, D.G.5
Frurip, D.6
Gordon, P.A.7
Moore, J.8
Mountain, R.D.9
Olson, J.10
Ross, R.B.11
Schiller, M.12
Shen, V.K.13
-
32
-
-
55549090321
-
The fourth industrial fluid properties simulation challenge
-
Case FH, Brennan J, Chaka A, Dobbs KD, Friend DG, Gordon PA, Moore JD, Mountain RD, Olson JD, Ross RB, Schiller M, Shen VK, Stahlberg EA. The fourth industrial fluid properties simulation challenge. Fluid Phase Equilib. 2008; 274: 2-9
-
(2008)
Fluid Phase Equilib
, vol.274
, pp. 2-9
-
-
Case, F.H.1
Brennan, J.2
Chaka, A.3
Dobbs, K.D.4
Friend, D.G.5
Gordon, P.A.6
Moore, J.D.7
Mountain, R.D.8
Olson, J.D.9
Ross, R.B.10
Schiller, M.11
Shen, V.K.12
Stahlberg, E.A.13
-
33
-
-
67249104596
-
Thermodynamic property modeling for chemical process and product engineering: Some perspectives
-
O'Connell JP, Gani R, Mathias PM, Maurer G, Olson JD, Crafts PA. Thermodynamic property modeling for chemical process and product engineering: some perspectives. Ind Eng Chem Res. 2009; 48: 4619-4637
-
(2009)
Ind Eng Chem Res
, vol.48
, pp. 4619-4637
-
-
O'Connell, J.P.1
Gani, R.2
Mathias, P.M.3
Maurer, G.4
Olson, J.D.5
Crafts, P.A.6
-
34
-
-
67649921178
-
From discovery to data: What must happen for molecular simulation to become a mainstream chemical engineering tool
-
Maginn EJ. From discovery to data: what must happen for molecular simulation to become a mainstream chemical engineering tool. AIChE J. 2009; 55: 1304-1310
-
(2009)
AIChE J
, vol.55
, pp. 1304-1310
-
-
Maginn, E.J.1
-
35
-
-
0038740503
-
Carbon sequestration in Synechococcus Sp.: From molecular machines to hierarchical modeling
-
Heffelfinger GS, Martino A, Gorin A, Xu Y, Rintoul MD III, Geist A, Al-Hashimi HM, Davidson GS, Faulon JL, Frink LJ, Haaland DM, Hart WE, Jakobsson E, Lane T, Li M, Locascio P, Olken F, Olman V, Palenik B, Plimpton SJ, Roe DC, Samatova NF, Shah M, Shoshoni A, Strauss CEM, Thomas EV, Timlin JA, Xu D. Carbon sequestration in Synechococcus Sp.: from molecular machines to hierarchical modeling. OMICS: J Integr Biol. 2002; 6: 305-330
-
(2002)
OMICS: J Integr Biol
, vol.6
, pp. 305-330
-
-
Heffelfinger, G.S.1
Martino, A.2
Gorin, A.3
Xu, Y.4
Geist, A.5
Al-Hashimi, H.M.6
Davidson, G.S.7
Faulon, J.L.8
Frink, L.J.9
Haaland, D.M.10
Hart, W.E.11
Jakobsson, E.12
Lane, T.13
Li, M.14
Locascio, P.15
Olken, F.16
Olman, V.17
Palenik, B.18
Plimpton, S.J.19
Roe, D.C.20
Samatova, N.F.21
Shah, M.22
Shoshoni, A.23
Strauss, C.E.M.24
Thomas, E.V.25
Timlin, J.A.26
Xu, D.27
more..
-
36
-
-
69449096819
-
Chapter 3 methods for Monte Carlo simulations of biomacromolecules
-
Vitalis A, Pappu RV. Chapter 3 methods for Monte Carlo simulations of biomacromolecules. Ann Rep Comput Chem. 2009; 5: 49-76
-
(2009)
Ann Rep Comput Chem
, vol.5
, pp. 49-76
-
-
Vitalis, A.1
Pappu, R.V.2
-
37
-
-
70449556622
-
CECAM workshop: Dissipative particle dynamics: Addressing deficiencies and establishing new frontiers (1618 July 2008, Lausanne, Switzerland) report
-
Brennan JK, Lisal M. CECAM workshop: dissipative particle dynamics: addressing deficiencies and establishing new frontiers (1618 July 2008, Lausanne, Switzerland) report. Mol Simul. 2009; 35: 766-769
-
(2009)
Mol Simul
, vol.35
, pp. 766-769
-
-
Brennan, J.K.1
Lisal, M.2
-
38
-
-
80052633159
-
On the difference between a point multipole and an equivalent linear arrangement of point charges in force field models for vapour-liquid equilibria; Partial charge based models for 59 real fluids
-
Engin C, Vrabec J, Hasse H. On the difference between a point multipole and an equivalent linear arrangement of point charges in force field models for vapour-liquid equilibria; partial charge based models for 59 real fluids. Mol Phys. 2011; 109: 1975-1982
-
(2011)
Mol Phys
, vol.109
, pp. 1975-1982
-
-
Engin, C.1
Vrabec, J.2
Hasse, H.3
-
39
-
-
33745471151
-
Conformation and solvation structure for an isolated n-octadecane chain in water, methanol, and their mixtures
-
Sun L, Siepmann JI, Schure MR. Conformation and solvation structure for an isolated n-octadecane chain in water, methanol, and their mixtures. J Phys Chem B. 2006; 110: 10519-10525
-
(2006)
J Phys Chem B
, vol.110
, pp. 10519-10525
-
-
Sun, L.1
Siepmann, J.I.2
Schure, M.R.3
-
40
-
-
77953824149
-
Molecular model for carbon dioxide optimized to vapor-liquid equilibria
-
Merker T, Engin C, Vrabec J, Hasse H. Molecular model for carbon dioxide optimized to vapor-liquid equilibria. J Chem Phys. 2010; 132: 234512
-
(2010)
J Chem Phys
, vol.132
, pp. 234512
-
-
Merker, T.1
Engin, C.2
Vrabec, J.3
Hasse, H.4
-
41
-
-
84861634592
-
Monte Carlo predictions of phase equilibria and structure for dimethyl ether+sulfur dioxide and dimethyl ether+carbon dioxide
-
Kamath G, Ketko M, Baker GA, Potoff JJ. Monte Carlo predictions of phase equilibria and structure for dimethyl ether+sulfur dioxide and dimethyl ether+carbon dioxide. J Chem Phys. 2012; 136: 044514
-
(2012)
J Chem Phys
, vol.136
, pp. 044514
-
-
Kamath, G.1
Ketko, M.2
Baker, G.A.3
Potoff, J.J.4
-
45
-
-
84862001776
-
Atomdroid: A computational chemistry tool for mobile platforms
-
Feldt J, Mata RA, Dieterich JM. Atomdroid: a computational chemistry tool for mobile platforms. J Chem Inf. Model. 2012; 52: 1072-1078
-
(2012)
J Chem Inf. Model
, vol.52
, pp. 1072-1078
-
-
Feldt, J.1
Mata, R.A.2
Dieterich, J.M.3
-
46
-
-
84888344295
-
Novel drug design for glaucoma and non insulin dependent diabetes mellitus: A better lead design by binding free energy calculations
-
Ramanjaneyulu M, Silambujanaki P, Kumar MS. Novel drug design for glaucoma and non insulin dependent diabetes mellitus: a better lead design by binding free energy calculations. J Comput Method Mol Des. 2011; 1: 73-87
-
(2011)
J Comput Method Mol des
, vol.1
, pp. 73-87
-
-
Ramanjaneyulu, M.1
Silambujanaki, P.2
Kumar, M.S.3
-
47
-
-
36349029643
-
Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation
-
Zhang L, Greenfield ML. Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation. J Chem Phys. 2007; 127: 194502
-
(2007)
J Chem Phys
, vol.127
, pp. 194502
-
-
Zhang, L.1
Greenfield, M.L.2
-
48
-
-
53849105790
-
Effects of polymer modification on properties and microstructure of model asphalt systems
-
Zhang L, Greenfield MichaelL. Effects of polymer modification on properties and microstructure of model asphalt systems. Energy Fuels. 2008; 22: 3363-3375
-
(2008)
Energy Fuels
, vol.22
, pp. 3363-3375
-
-
Zhang, L.1
Greenfield, M.2
-
49
-
-
43549118739
-
Surface tension and surface orientation of perfluorinated alkanes
-
Tsige M, Grest GS. Surface tension and surface orientation of perfluorinated alkanes. J Phys Chem C. 2008; 112: 5029-5035
-
(2008)
J Phys Chem C
, vol.112
, pp. 5029-5035
-
-
Tsige, M.1
Grest, G.S.2
-
50
-
-
47249087297
-
Simulation of the adsorption of nucleotide monophosphates on carbon nanotubes in aqueous solution
-
Frischknecht AL, Martin MG. Simulation of the adsorption of nucleotide monophosphates on carbon nanotubes in aqueous solution. J Phys Chem C. 2008; 112: 6271-6278
-
(2008)
J Phys Chem C
, vol.112
, pp. 6271-6278
-
-
Frischknecht, A.L.1
Martin, M.G.2
-
51
-
-
41849146759
-
Hydrogen bonding and binding of polybasic residues with negatively charged mixed lipid monolayers
-
Lorenz CD, Faraudo J, Travesset A. Hydrogen bonding and binding of polybasic residues with negatively charged mixed lipid monolayers. Langmuir. 2008; 24: 1654-1658
-
(2008)
Langmuir
, vol.24
, pp. 1654-1658
-
-
Lorenz, C.D.1
Faraudo, J.2
Travesset, A.3
-
52
-
-
84859937552
-
Molecular dynamics simulations of diffusion of O2 and N2 penetrants in polydimethylsiloxane-based nanocomposites
-
Spearot DE, Sudibjo A, Ullal V, Huang A. Molecular dynamics simulations of diffusion of O2 and N2 penetrants in polydimethylsiloxane-based nanocomposites. J Eng Mater Technol. 2012; 134: 021013
-
(2012)
J Eng Mater Technol
, vol.134
, pp. 021013
-
-
Spearot, D.E.1
Sudibjo, A.2
Ullal, V.3
Huang, A.4
-
53
-
-
70049110155
-
Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods
-
Liu Y, Li X, Wang L, Sun H. Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods. Fluid Phase Equilib. 2009; 285: 19-23
-
(2009)
Fluid Phase Equilib
, vol.285
, pp. 19-23
-
-
Liu, Y.1
Li, X.2
Wang, L.3
Sun, H.4
-
54
-
-
34247106386
-
Molecular orientation in model asphalts using molecular simulation
-
Zhang L, Greenfield ML. Molecular orientation in model asphalts using molecular simulation. Energy Fuels. 2007; 21: 1102-1111
-
(2007)
Energy Fuels
, vol.21
, pp. 1102-1111
-
-
Zhang, L.1
Greenfield, M.L.2
-
56
-
-
77952733507
-
Rotational relaxation times of individual compounds within simulations of molecular asphalt models
-
Zhang L, Greenfield ML. Rotational relaxation times of individual compounds within simulations of molecular asphalt models. J Chem Phys. 2010; 132: 184502
-
(2010)
J Chem Phys
, vol.132
, pp. 184502
-
-
Zhang, L.1
Greenfield, M.L.2
-
57
-
-
35148870620
-
Prediction of shear viscosities using periodic perturbation method and OPLS force field
-
Zhao L, Wang X, Wang L, Sun H. Prediction of shear viscosities using periodic perturbation method and OPLS force field. Fluid Phase Equilib. 2007; 260: 212-217
-
(2007)
Fluid Phase Equilib
, vol.260
, pp. 212-217
-
-
Zhao, L.1
Wang, X.2
Wang, L.3
Sun, H.4
-
58
-
-
80855128907
-
Structure and dynamics of water confined in silica nanopores
-
Milischuk AA, Ladanyi BM. Structure and dynamics of water confined in silica nanopores. J Chem Phys. 2011; 135: 174709
-
(2011)
J Chem Phys
, vol.135
, pp. 174709
-
-
Milischuk, A.A.1
Ladanyi, B.M.2
-
59
-
-
84860513486
-
Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model
-
Laage D, Thompson WH. Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model. J Chem Phys. 2012; 136: 044513
-
(2012)
J Chem Phys
, vol.136
, pp. 044513
-
-
Laage, D.1
Thompson, W.H.2
-
60
-
-
84866947926
-
Water dynamics in silica nanopores: The self-intermediate scattering functions
-
Milischuk AA, Krewald V, Ladanyi BM. Water dynamics in silica nanopores: The self-intermediate scattering functions. J Chem Phys. 2012; 136: 224704
-
(2012)
J Chem Phys
, vol.136
, pp. 224704
-
-
Milischuk, A.A.1
Krewald, V.2
Ladanyi, B.M.3
-
61
-
-
0002467378
-
Fast parallel algorithms for short-range molecular dynamics
-
Plimpton S. Fast parallel algorithms for short-range molecular dynamics. J Comput Phys. 1995; 117: 1-19
-
(1995)
J Comput Phys
, vol.117
, pp. 1-19
-
-
Plimpton, S.1
-
63
-
-
33646870309
-
DLPOLY3: New dimensions in molecular dynamics simulations via massive parallelism
-
Todorov IT, Smith W, Trachenko K, Dove MT. DLPOLY3: new dimensions in molecular dynamics simulations via massive parallelism. J Mater Chem. 2006; 16: 1911-1918
-
(2006)
J Mater Chem
, vol.16
, pp. 1911-1918
-
-
Todorov, I.T.1
Smith, W.2
Trachenko, K.3
Dove, M.T.4
-
64
-
-
80052466615
-
Molecular simulations of PIM-1-like polymers of intrinsic microporosity
-
Larsen GS, Lin P, Hart KE, Colina CM. Molecular simulations of PIM-1-like polymers of intrinsic microporosity. Macromolecules. 2011; 44: 6944-6951
-
(2011)
Macromolecules
, vol.44
, pp. 6944-6951
-
-
Larsen, G.S.1
Lin, P.2
Hart, K.E.3
Colina, C.M.4
-
65
-
-
0037895903
-
Object-oriented programming paradigms for molecular modeling
-
Gupta A, Chempath S, Sanborn MJ, Clark LA, Snurr RQ. Object-oriented programming paradigms for molecular modeling. Mol Simul. 2003; 29: 29-46
-
(2003)
Mol Simul
, vol.29
, pp. 29-46
-
-
Gupta, A.1
Chempath, S.2
Sanborn, M.J.3
Clark, L.A.4
Snurr, R.Q.5
-
66
-
-
33746879178
-
Molecular simulation of the adsorption of MTBE in silicalite, mordenite, and zeolite beta
-
Yazaydin AO, Thompson RW. Molecular simulation of the adsorption of MTBE in silicalite, mordenite, and zeolite beta. J Phys Chem B. 2006; 110: 14458-14462
-
(2006)
J Phys Chem B
, vol.110
, pp. 14458-14462
-
-
Yazaydin, A.O.1
Thompson, R.W.2
-
67
-
-
34147096068
-
Simulation study of argon adsorption on (0 0 1) faces of phyllosilicates
-
Palace Carvalho A, Prates Ramalho JP, Villiéras F. Simulation study of argon adsorption on (0 0 1) faces of phyllosilicates. Appl Surface Sci. 2007; 253: 5628-5632
-
(2007)
Appl Surface Sci
, vol.253
, pp. 5628-5632
-
-
Palace Carvalho, A.1
Prates Ramalho, J.P.2
Villiéras, F.3
-
68
-
-
34547213361
-
Adsorption of normal pentane on the surface of rutile. Experimental results and simulations
-
Rakhmatkariev GU, Palace Carvalho AJ, Prates Ramalho JP. Adsorption of normal pentane on the surface of rutile. Experimental results and simulations. Langmuir. 2007; 23: 7555-7561
-
(2007)
Langmuir
, vol.23
, pp. 7555-7561
-
-
Rakhmatkariev, G.U.1
Palace Carvalho, A.J.2
Prates Ramalho, J.P.3
-
70
-
-
34147139910
-
Inter-and intratube self-diffusion in n-heptane adsorbed on carbon nanotubes
-
Kondratyuk P, Wang Y, Liu J, Johnson JK, Yates JT, Jr. Inter-and intratube self-diffusion in n-heptane adsorbed on carbon nanotubes. J Phys Chem C. 2007; 111: 4578-4584
-
(2007)
J Phys Chem C
, vol.111
, pp. 4578-4584
-
-
Kondratyuk, P.1
Wang, Y.2
Liu, J.3
Johnson, J.K.4
Yates Jr., J.T.5
-
71
-
-
34548356777
-
-
Kotdawala RR, Yazaydin AO, Kazantzis N, Thompson RW. A molecular simulation approach to the study of adsorption of hydrogen cyanide and methyl ethyl ketone in silicalite, mordenite and zeolite beta structures, Mol Simul. 2007; 33: 843-850
-
(2007)
A Molecular Simulation Approach to the Study of Adsorption of Hydrogen Cyanide and Methyl Ethyl Ketone in Silicalite, Mordenite and Zeolite Beta Structures, Mol Simul
, vol.33
, pp. 843-850
-
-
Kotdawala, R.R.1
Yazaydin, A.O.2
Kazantzis, N.3
Thompson, R.W.4
-
72
-
-
47749132942
-
Prediction of adsorption of small molecules in porous materials based on ab initio force field method
-
Liu L, Fu J, Sun H. Prediction of adsorption of small molecules in porous materials based on ab initio force field method. Sci China Ser B Chem. 2008; 51: 760-767
-
(2008)
Sci China ser B Chem
, vol.51
, pp. 760-767
-
-
Liu, L.1
Fu, J.2
Sun, H.3
-
73
-
-
65249107223
-
Adsorption and separation of noble gases by IRMOF-1: Grand canonical Monte Carlo simulations
-
Greathouse JA, Kinnibrugh TL, Allendorf MD. Adsorption and separation of noble gases by IRMOF-1: grand canonical Monte Carlo simulations. Ind Eng Chem Res. 2009; 48: 3425-3431
-
(2009)
Ind Eng Chem Res
, vol.48
, pp. 3425-3431
-
-
Greathouse, J.A.1
Kinnibrugh, T.L.2
Allendorf, M.D.3
-
74
-
-
73849135966
-
An ab initio force field for predicting hydrogen storage in IRMOF materials
-
Fu J, Sun H. An ab initio force field for predicting hydrogen storage in IRMOF materials. J Phys Chem C. 2009; 113: 21815-21824
-
(2009)
J Phys Chem C
, vol.113
, pp. 21815-21824
-
-
Fu, J.1
Sun, H.2
-
75
-
-
70349908140
-
Molecular simulations of water and paracresol in MFI Zeolite-A Monte Carlo atudy
-
Narasimhan L, Boulet P, Kuchta B, Schaef O, Denoyel R, Brunet P. Molecular simulations of water and paracresol in MFI Zeolite-a Monte Carlo atudy. Langmuir. 2009; 25: 11598-11607
-
(2009)
Langmuir
, vol.25
, pp. 11598-11607
-
-
Narasimhan, L.1
Boulet, P.2
Kuchta, B.3
Schaef, O.4
Denoyel, R.5
Brunet, P.6
-
76
-
-
70349098729
-
Simulation of NH3 temperature-programmed desorption curves using an ab initio force field
-
Liu L, Zhao L, Sun H. Simulation of NH3 temperature-programmed desorption curves using an ab initio force field. J Phys Chem C. 2009; 113: 16051-16057
-
(2009)
J Phys Chem C
, vol.113
, pp. 16051-16057
-
-
Liu, L.1
Zhao, L.2
Sun, H.3
-
77
-
-
67349107626
-
Adsorption into the MFI zeolite of aromatic molecule of biological relevance. Investigations by Monte Carlo simulations
-
Boulet P, Narasimhan L, Bergõe-Lefranc D, Kuchta B, Schäf O, Denoyel R. Adsorption into the MFI zeolite of aromatic molecule of biological relevance. Investigations by Monte Carlo simulations. J Mol Model. 2009; 15: 573-579
-
(2009)
J Mol Model
, vol.15
, pp. 573-579
-
-
Boulet, P.1
Narasimhan, L.2
Bergõe-Lefranc, D.3
Kuchta, B.4
Schäf, O.5
Denoyel, R.6
-
78
-
-
70350152558
-
Adsorption and diffusion of light gases in ZIF-68 and ZIF-70: A simulation study
-
Rankin RB, Liu J, Kulkarni AD, Johnson JK. Adsorption and diffusion of light gases in ZIF-68 and ZIF-70: a simulation study. J Phys Chem C. 2009; 113: 16906-16914
-
(2009)
J Phys Chem C
, vol.113
, pp. 16906-16914
-
-
Rankin, R.B.1
Liu, J.2
Kulkarni, A.D.3
Johnson, J.K.4
-
79
-
-
60849098437
-
Grand canonical Monte Carlo simulations of acetonitrile filling of silica pores of varying hydrophilicity/hydrophobicity
-
Gulmen TS, Thompson WH. Grand canonical Monte Carlo simulations of acetonitrile filling of silica pores of varying hydrophilicity/hydrophobicity. Langmuir. 2009; 25: 1103-1111
-
(2009)
Langmuir
, vol.25
, pp. 1103-1111
-
-
Gulmen, T.S.1
Thompson, W.H.2
-
80
-
-
65249175648
-
Enhancement of adsorption inside single-walled carbon nanotubes: Li doping effect on n-heptane van der Waals bonding
-
Büttner M, Xiao L, Mandeltort L, Edington S, Johnson JK, Yates JT, Jr. Enhancement of adsorption inside single-walled carbon nanotubes: Li doping effect on n-heptane van der Waals bonding. J Phys Chem C. 2009; 113: 4829-4838
-
(2009)
J Phys Chem C
, vol.113
, pp. 4829-4838
-
-
Büttner, M.1
Xiao, L.2
Mandeltort, L.3
Edington, S.4
Johnson, J.K.5
Yates Jr., J.T.6
-
81
-
-
77953321847
-
Adsorption of paracresol in silicalite-1 and pure silica faujasite A comparison study using molecular simulation
-
Narasimhan L, Boulet P, Kuchta B, Vagner C, Schäf O, Denoyel R. Adsorption of paracresol in silicalite-1 and pure silica faujasite. A comparison study using molecular simulation, Appl Surface Sci. 2010; 256: 5470-5474
-
(2010)
Appl Surface Sci
, vol.256
, pp. 5470-5474
-
-
Narasimhan, L.1
Boulet, P.2
Kuchta, B.3
Vagner, C.4
Schäf, O.5
Denoyel, R.6
-
82
-
-
77955584525
-
A combined experimental-computational investigation of carbon dioxide capture in a series of isoreticular zeolitic imidazolate frameworks
-
Morris W, Leung B, Furukawa H, Yaghi OK, He N, Hayashi H, Houndonougbo Y, Asta M, Laird BB, Yaghi OM. A combined experimental-computational investigation of carbon dioxide capture in a series of isoreticular zeolitic imidazolate frameworks. J Am Chem Soc. 2010; 132: 11006-11008
-
(2010)
J Am Chem Soc
, vol.132
, pp. 11006-11008
-
-
Morris, W.1
Leung, B.2
Furukawa, H.3
Yaghi, O.K.4
He, N.5
Hayashi, H.6
Houndonougbo, Y.7
Asta, M.8
Laird, B.B.9
Yaghi, O.M.10
-
84
-
-
80051594909
-
Incorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage
-
Wang L, Sun Y, Sun H. Incorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage. Faraday Discuss. 2011; 151: 143-156
-
(2011)
Faraday Discuss
, vol.151
, pp. 143-156
-
-
Wang, L.1
Sun, Y.2
Sun, H.3
-
85
-
-
79958025574
-
A superionic state in nano-porous double-layer capacitors: Insights from Monte Carlo simulations
-
Kondrat S, Georgi N, Fedorov MV, Kornyshev AA. A superionic state in nano-porous double-layer capacitors: insights from Monte Carlo simulations. Phys Chem Chem Phys. 2011; 13: 11359-11366
-
(2011)
Phys Chem Chem Phys
, vol.13
, pp. 11359-11366
-
-
Kondrat, S.1
Georgi, N.2
Fedorov, M.V.3
Kornyshev, A.A.4
-
86
-
-
84865462995
-
Ultrasensitive humidity detection using metal-organic framework-coated microsensors
-
Robinson AL, Stavila V, Zeitler TR, White MI, Thornberg SM, Greathouse JA, Allendorf MD. Ultrasensitive humidity detection using metal-organic framework-coated microsensors. Anal Chem. 2012; 84: 7043-7051
-
(2012)
Anal Chem
, vol.84
, pp. 7043-7051
-
-
Robinson, A.L.1
Stavila, V.2
Zeitler, T.R.3
White, M.I.4
Thornberg, S.M.5
Greathouse, J.A.6
Allendorf, M.D.7
-
87
-
-
84856690725
-
Confinement effects in the hydrogen adsorption on paddle wheel containing metal-organic frameworks
-
Gomez DA, Combariza AF, Sastre G. Confinement effects in the hydrogen adsorption on paddle wheel containing metal-organic frameworks. Phys Chem Chem Phys. 2012; 14: 2508-2517
-
(2012)
Phys Chem Chem Phys
, vol.14
, pp. 2508-2517
-
-
Gomez, D.A.1
Combariza, A.F.2
Sastre, G.3
-
88
-
-
84866651180
-
Effects of polarizability on the adsorption of noble gases at low pressures in monohalogenated isoreticular metalorganic frameworks
-
Meek ST, Teich-McGoldrick SL, Perry JJ IV, Greathouse JA, Allendorf MD. Effects of polarizability on the adsorption of noble gases at low pressures in monohalogenated isoreticular metalorganic frameworks. J Phys Chem C. 2012; 116: 19765-19772
-
(2012)
J Phys Chem C
, vol.116
, pp. 19765-19772
-
-
Meek, S.T.1
Teich-Mcgoldrick, S.L.2
Perry, J.J.I.V.3
Greathouse, J.A.4
Allendorf, M.D.5
-
89
-
-
84857434189
-
A Monte Carlo simulation study of methane clathrate hydrates confined in slit-shaped pores
-
Chakraborty SN, Gelb LD. A Monte Carlo simulation study of methane clathrate hydrates confined in slit-shaped pores. J Phys Chem B. 2012; 116: 2183-2197
-
(2012)
J Phys Chem B
, vol.116
, pp. 2183-2197
-
-
Chakraborty, S.N.1
Gelb, L.D.2
-
90
-
-
84856863255
-
Grand canonical Monte Carlo simulation of low-pressure methane adsorption in nanoporous framework materials for sensing applications
-
Zeitler TR, Allendorf MD, Greathouse JA. Grand canonical Monte Carlo simulation of low-pressure methane adsorption in nanoporous framework materials for sensing applications. J Phys Chem C. 2012; 116: 3492-3502
-
(2012)
J Phys Chem C
, vol.116
, pp. 3492-3502
-
-
Zeitler, T.R.1
Allendorf, M.D.2
Greathouse, J.A.3
-
91
-
-
84869482593
-
A combined experimental-computational study on the effect of topology on carbon dioxide adsorption in zeolitic imidazolate frameworks
-
Morris W, He N, Ray KG, Klonowski P, Furukawa H, Daniels IN, Houndonougbo YA, Asta M, Yaghi OM, Laird BB. A combined experimental-computational study on the effect of topology on carbon dioxide adsorption in zeolitic imidazolate frameworks. J Phys Chem C. 2012; 116: 24084-24090
-
(2012)
J Phys Chem C
, vol.116
, pp. 24084-24090
-
-
Morris, W.1
He, N.2
Ray, K.G.3
Klonowski, P.4
Furukawa, H.5
Daniels, I.N.6
Houndonougbo, Y.A.7
Asta, M.8
Yaghi, O.M.9
Laird, B.B.10
-
93
-
-
0035927423
-
Dynamics of exchange at gas-zeolite interfaces I: Pure component n-butane and isobutane
-
Chandross M, Webb EB III, Grest GS, Martin MG, Thompson AP, Roth MW. Dynamics of exchange at gas-zeolite interfaces I: pure component n-butane and isobutane. J Phys Chem B. 2001; 105: 5700-5712
-
(2001)
J Phys Chem B
, vol.105
, pp. 5700-5712
-
-
Chandross, M.1
Grest, G.S.2
Martin, M.G.3
Thompson, A.P.4
Roth, M.W.5
-
94
-
-
11344257663
-
Adsorption of small molecules in LTA zeolites. 1. NH 3, CO 2, and H 2O in zeolite 4A
-
Jaramillo E, Chandross M. Adsorption of small molecules in LTA zeolites. 1. NH 3, CO 2, and H 2O in zeolite 4A. J Phys Chem B. 2004; 108: 20155-20159
-
(2004)
J Phys Chem B
, vol.108
, pp. 20155-20159
-
-
Jaramillo, E.1
Chandross, M.2
-
95
-
-
77953138653
-
Molecular simulation of C60 adsorption onto a TiO2 rutile (1 1 0) surface
-
Palace Carvalho AJ, Prates Ramalho JP. Molecular simulation of C60 adsorption onto a TiO2 rutile (1 1 0) surface. Appl Surface Sci. 2010; 256: 5365-5369
-
(2010)
Appl Surface Sci
, vol.256
, pp. 5365-5369
-
-
Palace Carvalho, A.J.1
Prates Ramalho, J.P.2
-
96
-
-
77149155458
-
Computing adsorbate/adsorbent binding energies and Henryõs law constants from molecular simulations
-
Yazaydin AÖ, Thompson RobertW. Computing adsorbate/adsorbent binding energies and Henryõs law constants from molecular simulations. Environ Eng Sci. 2009; 26: 297-303
-
(2009)
Environ Eng Sci
, vol.26
, pp. 297-303
-
-
Yazaydin, A.1
Thompson, R.2
-
97
-
-
78049381971
-
Predicting water uptake in poly(perfluorosulfonic acids) using force field simulation methods
-
Li X, Li F, Shi Y, Chena Q, Sun H. Predicting water uptake in poly(perfluorosulfonic acids) using force field simulation methods. Phys Chem Chem Phys. 2010; 12: 14543-14552
-
(2010)
Phys Chem Chem Phys
, vol.12
, pp. 14543-14552
-
-
Li, X.1
Li, F.2
Shi, Y.3
Chena, Q.4
Sun, H.5
-
98
-
-
0035932721
-
Effect of pressure, membrane thickness, and placement of control volumes on the flux of methane through thin silicalite membranes: A dual control volume grand canonical molecular dynamics study
-
Martin MG, Thompson AP, Nenoff TM. Effect of pressure, membrane thickness, and placement of control volumes on the flux of methane through thin silicalite membranes: a dual control volume grand canonical molecular dynamics study. J Chem Phys. 2001; 114: 7174-7181
-
(2001)
J Chem Phys
, vol.114
, pp. 7174-7181
-
-
Martin, M.G.1
Thompson, A.P.2
Nenoff, T.M.3
-
99
-
-
4644250566
-
An improved force field for the prediction of the vapor-liquid equilibria for carboxylic acids
-
Kamath G, Cao F, Potoff JJ. An improved force field for the prediction of the vapor-liquid equilibria for carboxylic acids. J Phys Chem B. 2004; 108: 14130-14136
-
(2004)
J Phys Chem B
, vol.108
, pp. 14130-14136
-
-
Kamath, G.1
Cao, F.2
Potoff, J.J.3
-
100
-
-
24944581235
-
Monte Carlo molecular simulation predictions for the heat of vaporization of acetone and butyramide
-
Martin MG, Biddy MJ. Monte Carlo molecular simulation predictions for the heat of vaporization of acetone and butyramide. Fluid Phase Equilib. 2005; 236: 53-57
-
(2005)
Fluid Phase Equilib
, vol.236
, pp. 53-57
-
-
Martin, M.G.1
Biddy, M.J.2
-
101
-
-
33748450920
-
Comparison of the AMBER, CHARMM, COMPASS, GROMOS, OPLS, TraPPE and UFF force fields for prediction of vapor-liquid coexistence curves and liquid densities
-
Martin MG. Comparison of the AMBER, CHARMM, COMPASS, GROMOS, OPLS, TraPPE and UFF force fields for prediction of vapor-liquid coexistence curves and liquid densities. Fluid Phase Equilib. 2006; 248: 50-55
-
(2006)
Fluid Phase Equilib
, vol.248
, pp. 50-55
-
-
Martin, M.G.1
-
102
-
-
33745799662
-
Development of intermolecular potentials for predicting transport properties of hydrocarbons
-
Gordon PA. Development of intermolecular potentials for predicting transport properties of hydrocarbons. J Chem Phys. 2006; 125: 014504
-
(2006)
J Chem Phys
, vol.125
, pp. 014504
-
-
Gordon, P.A.1
-
103
-
-
33751264347
-
Monte Carlo simulation of carboxylic acid phase equilibria
-
Clifford S, Bolton K, Ramjugernath D. Monte Carlo simulation of carboxylic acid phase equilibria. J Phys Chem B. 2006; 110: 21938-21943
-
(2006)
J Phys Chem B
, vol.110
, pp. 21938-21943
-
-
Clifford, S.1
Bolton, K.2
Ramjugernath, D.3
-
104
-
-
33746348942
-
Phase equilibria in carbon dioxide expanded solvents: Experiments and molecular simulations
-
Houndonougbo Y, Jin H, Rajagopalan B, Wong K, Kuczera K, Subramaniam B, Laird B. Phase equilibria in carbon dioxide expanded solvents: experiments and molecular simulations. J Phys Chem B. 2006; 110: 13195-13202
-
(2006)
J Phys Chem B
, vol.110
, pp. 13195-13202
-
-
Houndonougbo, Y.1
Jin, H.2
Rajagopalan, B.3
Wong, K.4
Kuczera, K.5
Subramaniam, B.6
Laird, B.7
-
106
-
-
33748859885
-
Simulating the vapour-liquid equilibria of 1,4-dioxane
-
Yazaydin AO, Thompson W. Simulating the vapour-liquid equilibria of 1,4-dioxane. Mol Simul. 2006; 32: 657-662
-
(2006)
Mol Simul
, vol.32
, pp. 657-662
-
-
Yazaydin, A.O.1
Thompson, W.2
-
107
-
-
35148833596
-
Bubble point pressure estimates from Gibbs ensemble simulations
-
Yazaydõn AO, Martin MG. Bubble point pressure estimates from Gibbs ensemble simulations. Fluid Phase Equilib. 2007; 260: 195-198.
-
(2007)
Fluid Phase Equilib
, vol.260
, pp. 195-198
-
-
Yazaydõn, A.O.1
Martin, M.G.2
-
108
-
-
34548029736
-
New force fields for nitrous oxide and oxygen and their application to phase equilibria simulations
-
Hansen N, Agbor FAB, Keil FJ. New force fields for nitrous oxide and oxygen and their application to phase equilibria simulations. Fluid Phase Equilib. 2007; 259: 180-188
-
(2007)
Fluid Phase Equilib
, vol.259
, pp. 180-188
-
-
Hansen, N.1
Agbor, F.A.B.2
Keil, F.J.3
-
109
-
-
33847717482
-
Influence of bond flexibility on the vapor-liquid phase equilibria of water
-
Raabe G, Sadus RJ. Influence of bond flexibility on the vapor-liquid phase equilibria of water. J Chem Phys. 2007; 126: 044701
-
(2007)
J Chem Phys
, vol.126
, pp. 044701
-
-
Raabe, G.1
Sadus, R.J.2
-
110
-
-
34547508792
-
Semi-ionic model for metal oxides and their interfaces with organic molecules
-
Zhao L, Liu L, Sun H. Semi-ionic model for metal oxides and their interfaces with organic molecules. J Phys Chem C. 2007; 111: 10610-10617
-
(2007)
J Phys Chem C
, vol.111
, pp. 10610-10617
-
-
Zhao, L.1
Liu, L.2
Sun, H.3
-
111
-
-
34548304724
-
Prediction of phase equilibria and transport properties in carbon-dioxide expanded solvents by molecular simulation
-
Houndonougbo Y, Kuczerab K, Subramaniam B, Laird BB. Prediction of phase equilibria and transport properties in carbon-dioxide expanded solvents by molecular simulation. Mol Simul. 2007; 33: 861-869
-
(2007)
Mol Simul
, vol.33
, pp. 861-869
-
-
Houndonougbo, Y.1
Kuczerab, K.2
Subramaniam, B.3
Laird, B.B.4
-
112
-
-
55649125282
-
Economic simplex optimization for broad range property prediction: Strengths and weaknesses of an automated approach for tailoring of parameters
-
Müller TJ, Roy S, Zhao W, Maa A, Reith D. Economic simplex optimization for broad range property prediction: strengths and weaknesses of an automated approach for tailoring of parameters. Fluid Phase Equilib. 2008; 274: 27-35
-
(2008)
Fluid Phase Equilib
, vol.274
, pp. 27-35
-
-
Müller, T.J.1
Roy, S.2
Zhao, W.3
Maa, A.4
Reith, D.5
-
113
-
-
55549143309
-
One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide
-
Li X, Zhao L, Cheng T, Liu L, Sun H. One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide. Fluid Phase Equilib. 2008; 274: 36-43
-
(2008)
Fluid Phase Equilib
, vol.274
, pp. 36-43
-
-
Li, X.1
Zhao, L.2
Cheng, T.3
Liu, L.4
Sun, H.5
-
114
-
-
50849101419
-
Comment on an optimized potential for carbon dioxide
-
J. Chem. Phys. 122, 214507 (2005)]
-
Merker T, Vrabec J, Hasse H. Comment on an optimized potential for carbon dioxide. J Chem Phys. 2008; 129: 087101. [J. Chem. Phys. 122, 214507 (2005)]
-
(2008)
J Chem Phys
, vol.129
, pp. 087101
-
-
Merker, T.1
Vrabec, J.2
Hasse, H.3
-
115
-
-
38949210654
-
Studies of the thermodynamic properties of hydrogen gas in bulk water
-
Sabo D, Varma S, Martin MG, Rempe B. Studies of the thermodynamic properties of hydrogen gas in bulk water. J Phys Chem B. 2008; 112: 867-876
-
(2008)
J Phys Chem B
, vol.112
, pp. 867-876
-
-
Sabo, D.1
Varma, S.2
Martin, M.G.3
Rempe, B.4
-
116
-
-
58149291586
-
The green solvent ethyl lactate: An experimental and theoretical characterization
-
Aparicio S, Alcaldea R. The green solvent ethyl lactate: an experimental and theoretical characterization. Green Chem. 2009; 11: 65-78
-
(2009)
Green Chem
, vol.11
, pp. 65-78
-
-
Aparicio, S.1
Alcaldea, R.2
-
117
-
-
67650289606
-
Exploring the structural properties of simple aldehydes: A Monte Carlo and small-angle X-ray scattering study
-
Lajovic A, Tomšič M, Fritz-Popovski G, Vlček L, Jamnik A. Exploring the structural properties of simple aldehydes: a Monte Carlo and small-angle X-ray scattering study. J Phys Chem B. 2009; 113: 9429-9435
-
(2009)
J Phys Chem B
, vol.113
, pp. 9429-9435
-
-
Lajovic, A.1
Tomšič, M.2
Fritz-Popovski, G.3
Vlček, L.4
Jamnik, A.5
-
118
-
-
70350442546
-
Force field for the atomistic simulation of the properties of hydrazine, organic hydrazine derivatives, and energetic hydrazinium ionic liquids
-
Gutowski KE, Gurkan B, Maginn EJ. Force field for the atomistic simulation of the properties of hydrazine, organic hydrazine derivatives, and energetic hydrazinium ionic liquids. Pure Appl Chem. 2009; 81: 1799-1828
-
(2009)
Pure Appl Chem
, vol.81
, pp. 1799-1828
-
-
Gutowski, K.E.1
Gurkan, B.2
Maginn, E.J.3
-
119
-
-
75749094012
-
Molecular force field investigation for sulfur hexafluoride: A computer simulation study
-
Dellis D, Samios J. Molecular force field investigation for sulfur hexafluoride: a computer simulation study. Fluid Phase Equilib. 2010; 291: 81-89
-
(2010)
Fluid Phase Equilib
, vol.291
, pp. 81-89
-
-
Dellis, D.1
Samios, J.2
-
120
-
-
78049305163
-
Monte Carlo simulations of vapor-liquid-liquid equilibrium of some ternary petrochemical mixtures
-
Moodley S, Bolton K, Ramjugernath D. Monte Carlo simulations of vapor-liquid-liquid equilibrium of some ternary petrochemical mixtures. Fluid Phase Equilib. 2010; 299: 24-31
-
(2010)
Fluid Phase Equilib
, vol.299
, pp. 24-31
-
-
Moodley, S.1
Bolton, K.2
Ramjugernath, D.3
-
121
-
-
77954620944
-
Monte Carlo simulation of vapor-liquid equilibria for perfluoropropane (R-218) and 2,3,3,3-tetrafluoropropene (R-1234yf)
-
Paulechka E, Kazakov A, Frenkel M. Monte Carlo simulation of vapor-liquid equilibria for perfluoropropane (R-218) and 2,3,3,3-tetrafluoropropene (R-1234yf). Int J Thermophys. 2010; 31: 462-474
-
(2010)
Int J Thermophys
, vol.31
, pp. 462-474
-
-
Paulechka, E.1
Kazakov, A.2
Frenkel, M.3
-
122
-
-
77950023262
-
Molecular simulations of benzene and hexafluorobenzene using new optimized effective potential models: Investigation of the liquid, vapor-liquid coexistence and supercritical fluid phases
-
Dellis D, Skarmoutsos I, Samios J. Molecular simulations of benzene and hexafluorobenzene using new optimized effective potential models: investigation of the liquid, vapor-liquid coexistence and supercritical fluid phases. J Mol Liquids. 2010; 153: 25-30
-
(2010)
J Mol Liquids
, vol.153
, pp. 25-30
-
-
Dellis, D.1
Skarmoutsos, I.2
Samios, J.3
-
123
-
-
77951594216
-
A computer simulation study on self-and cross-aggregation of multiple polar species in supercritical carbon dioxide
-
Xu W, Yang J. A computer simulation study on self-and cross-aggregation of multiple polar species in supercritical carbon dioxide. J Phys Chem A. 2010; 114: 5414-5428
-
(2010)
J Phys Chem A
, vol.114
, pp. 5414-5428
-
-
Xu, W.1
Yang, J.2
-
124
-
-
77951571292
-
Computer simulations on aggregation of acetic acid in the gas phase, liquid phase, and supercritical carbon dioxide
-
Xu W, Yang J. Computer simulations on aggregation of acetic acid in the gas phase, liquid phase, and supercritical carbon dioxide. J Phys Chem A. 2010; 114: 5377-5388
-
(2010)
J Phys Chem A
, vol.114
, pp. 5377-5388
-
-
Xu, W.1
Yang, J.2
-
125
-
-
77955316664
-
A force field for 3,3,3-fluoro-1-propenes, including HFO-1234yf
-
Raabe G, Maginn EJ. A force field for 3,3,3-fluoro-1-propenes, including HFO-1234yf. J Phys Chem B. 2010; 114: 10133-10142
-
(2010)
J Phys Chem B
, vol.114
, pp. 10133-10142
-
-
Raabe, G.1
Maginn, E.J.2
-
126
-
-
78649534373
-
Investigation of the local structure in sub and supercritical ammonia using the nearest neighbor approach: A molecular dynamics analysis
-
Vyalov I, Kiselev M, Tassaing T, Soetens JC, Idrissi A. Investigation of the local structure in sub and supercritical ammonia using the nearest neighbor approach: a molecular dynamics analysis. J Phys Chem B. 2010; 114: 15003-15010
-
(2010)
J Phys Chem B
, vol.114
, pp. 15003-15010
-
-
Vyalov, I.1
Kiselev, M.2
Tassaing, T.3
Soetens, J.C.4
Idrissi, A.5
-
127
-
-
77149126270
-
Molecular modeling of the vapor-liquid equilibrium properties of the alternative refrigerant 2,3,3,3-tetrafluoro-1-propene (HFO-1234yf)
-
Raabe G, Maginn EJ. Molecular modeling of the vapor-liquid equilibrium properties of the alternative refrigerant 2,3,3,3-tetrafluoro-1-propene (HFO-1234yf). J Phys Chem Lett. 2010; 1: 93-96
-
(2010)
J Phys Chem Lett
, vol.1
, pp. 93-96
-
-
Raabe, G.1
Maginn, E.J.2
-
128
-
-
78650392756
-
Multi-objective optimisation on the basis of random models for ethylene oxide
-
Maaß A, Nikitina L, Clees T, Kirschner KN, Reith D. Multi-objective optimisation on the basis of random models for ethylene oxide. Mol Simul. 2010; 36: 1208-1218
-
(2010)
Mol Simul
, vol.36
, pp. 1208-1218
-
-
Maaß, A.1
Nikitina, L.2
Clees, T.3
Kirschner, K.N.4
Reith, D.5
-
129
-
-
77958172542
-
Gibbs ensemble Monte Carlo simulations of binary vapour-liquid-liquid equilibrium: Application to n-hexane-water and ethane-ethanol systems
-
Moodley S, Johansson E, Bolton K, Ramjugernath D. Gibbs ensemble Monte Carlo simulations of binary vapour-liquid-liquid equilibrium: application to n-hexane-water and ethane-ethanol systems. Mol Simul. 2010; 36: 758-762
-
(2010)
Mol Simul
, vol.36
, pp. 758-762
-
-
Moodley, S.1
Johansson, E.2
Bolton, K.3
Ramjugernath, D.4
-
130
-
-
79551494817
-
Prediction of thermodynamic, transport and vapor-liquid equilibrium properties of binary mixtures of ethylene glycol and water
-
Dai J, Wang L, Sun Y, Wang L, Sun H. Prediction of thermodynamic, transport and vapor-liquid equilibrium properties of binary mixtures of ethylene glycol and water. Fluid Phase Equilib. 2011; 301: 137-144
-
(2011)
Fluid Phase Equilib
, vol.301
, pp. 137-144
-
-
Dai, J.1
Wang, L.2
Sun, Y.3
Wang, L.4
Sun, H.5
-
131
-
-
79960126062
-
Optimized unlike-pair interactions for water-carbon dioxide mixtures described by the SPC/E and EPM2 models
-
Vlcek L, Chialvo AA, Cole DR. Optimized unlike-pair interactions for water-carbon dioxide mixtures described by the SPC/E and EPM2 models. J Phys Chem B. 2011; 115: 8775-8784
-
(2011)
J Phys Chem B
, vol.115
, pp. 8775-8784
-
-
Vlcek, L.1
Chialvo, A.A.2
Cole, D.R.3
-
132
-
-
79951859745
-
Flexible or rigid molecular models? A study on vapour-liquid equilibrium properties of ammonia
-
Engin C, Merker T, Vrabec J, Hasse H. Flexible or rigid molecular models? A study on vapour-liquid equilibrium properties of ammonia. Mol Phys. 2011; 109: 619-624
-
(2011)
Mol Phys
, vol.109
, pp. 619-624
-
-
Engin, C.1
Merker, T.2
Vrabec, J.3
Hasse, H.4
-
133
-
-
84870997608
-
A systematic approach for development of an OPLS-Like force field and its application to hydrofluorocarbons
-
Paulechka E, Kroenlein K, Kazakov A, Frenkel M. A systematic approach for development of an OPLS-Like force field and its application to hydrofluorocarbons. J Phys Chem B. 2012; 116: 14389-14397
-
(2012)
J Phys Chem B
, vol.116
, pp. 14389-14397
-
-
Paulechka, E.1
Kroenlein, K.2
Kazakov, A.3
Frenkel, M.4
-
134
-
-
84862084367
-
Molecular modeling of fluoropropene refrigerants
-
Raabe G. Molecular modeling of fluoropropene refrigerants. J Phys Chem B. 2012; 116: 5744-5751
-
(2012)
J Phys Chem B
, vol.116
, pp. 5744-5751
-
-
Raabe, G.1
-
135
-
-
84865220796
-
Phase-dependent energy cross-parameters in a monatomic binary fluid system
-
Moodley S, Johansson E, Bolton K, Ramjugernath D. Phase-dependent energy cross-parameters in a monatomic binary fluid system. Mol Simul. 2012; 38: 838-849
-
(2012)
Mol Simul
, vol.38
, pp. 838-849
-
-
Moodley, S.1
Johansson, E.2
Bolton, K.3
Ramjugernath, D.4
-
136
-
-
67651208558
-
Extension of the transferable potentials for phase equilibria force field to dimethylmethyl phosphonate, sarin, and soman
-
Sokkalingam N, Kamath G, Coscione M, Potoff JJ. Extension of the transferable potentials for phase equilibria force field to dimethylmethyl phosphonate, sarin, and soman. J Phys Chem B. 2009; 113: 10292-10297
-
(2009)
J Phys Chem B
, vol.113
, pp. 10292-10297
-
-
Sokkalingam, N.1
Kamath, G.2
Coscione, M.3
Potoff, J.J.4
-
137
-
-
63749094067
-
Effect of torsional potential on the predicted phase behavior of n-alkanes
-
Bernard-Brunel DA, Potoff JJ. Effect of torsional potential on the predicted phase behavior of n-alkanes. Fluid Phase Equilib. 2009; 279: 100-104
-
(2009)
Fluid Phase Equilib
, vol.279
, pp. 100-104
-
-
Bernard-Brunel, D.A.1
Potoff, J.J.2
-
138
-
-
78649766258
-
Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations
-
Boulougourisa GC, Peristeras LD, Economou IG, Theodorou DN. Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations. J Supercrit Fluids. 2010; 55: 503-509
-
(2010)
J Supercrit Fluids
, vol.55
, pp. 503-509
-
-
Boulougourisa, G.C.1
Peristeras, L.D.2
Economou, I.G.3
Theodorou, D.N.4
-
139
-
-
84860390445
-
Physically motivated, robust, ab initio force fields for CO2 and N2
-
Yu K, McDaniel JG, Schmidt R. Physically motivated, robust, ab initio force fields for CO2 and N2. J Phys Chem B. 2011; 115: 10054-10063
-
(2011)
J Phys Chem B
, vol.115
, pp. 10054-10063
-
-
Yu, K.1
McDaniel, J.G.2
Schmidt, R.3
-
140
-
-
84856462178
-
Many-body effects are essential in a physically motivated CO2 force field
-
Yu K, Schmidt JR. Many-body effects are essential in a physically motivated CO2 force field. J Chem Phys. 2012; 136: 034503
-
(2012)
J Chem Phys
, vol.136
, pp. 034503
-
-
Yu, K.1
Schmidt, J.R.2
-
141
-
-
1642289215
-
Industrial property prediction using Towhee and LAMMPS
-
Martin MG, Thompson AP. Industrial property prediction using Towhee and LAMMPS. Fluid Phase Equilib. 2004; 217: 105-110
-
(2004)
Fluid Phase Equilib
, vol.217
, pp. 105-110
-
-
Martin, M.G.1
Thompson, A.P.2
-
142
-
-
34250162529
-
Analyzing properties of model asphalts using molecular simulation
-
Zhang L, Greenfield ML. Analyzing properties of model asphalts using molecular simulation. Energy Fuels. 2007; 21: 1712-1716
-
(2007)
Energy Fuels
, vol.21
, pp. 1712-1716
-
-
Zhang, L.1
Greenfield, M.L.2
-
143
-
-
34347335599
-
Excess thermodynamics of mixtures involving xenon and light linear alkanes by computer simulation
-
Palace Carvalho AJ, Prates Ramalho JP, Martins LFG. Excess thermodynamics of mixtures involving xenon and light linear alkanes by computer simulation. J Phys Chem B. 2007; 111: 6437-6443
-
(2007)
J Phys Chem B
, vol.111
, pp. 6437-6443
-
-
Palace Carvalho, A.J.1
Prates Ramalho, J.P.2
Martins, L.F.G.3
-
144
-
-
78650117817
-
On the behavior of solutions of xenon in liquid n-alkanes: Solubility of xenon in n-pentane and n-hexane
-
Bonifàcio RPMF, Martins LFG, McCabe C, Filipe EJM. On the behavior of solutions of xenon in liquid n-alkanes: solubility of xenon in n-pentane and n-hexane. J Phys Chem B. 2010; 114: 15897-15904
-
(2010)
J Phys Chem B
, vol.114
, pp. 15897-15904
-
-
Bonifàcio, R.1
Martins, L.F.G.2
McCabe, C.3
Filipe, E.J.M.4
-
145
-
-
80051708312
-
Excess thermodynamic properties of mixtures involving xenon and light alkanes: A study of their temperature dependence by computer simulation
-
Martins LFG, Palace Carvalho AJ, Prates Ramalho JP, Filipe EJM. Excess thermodynamic properties of mixtures involving xenon and light alkanes: a study of their temperature dependence by computer simulation. J Phys Chem B. 2011; 115: 9745-9765
-
(2011)
J Phys Chem B
, vol.115
, pp. 9745-9765
-
-
Martins, L.F.G.1
Palace Carvalho, A.J.2
Prates Ramalho, J.P.3
Filipe, E.J.M.4
-
146
-
-
80051942683
-
High internal energies of proposed asphaltene structures
-
Li DD, Greenfield ML. high internal energies of proposed asphaltene structures. Energy Fuels. 2011; 25: 3698-3705
-
(2011)
Energy Fuels
, vol.25
, pp. 3698-3705
-
-
Li, D.D.1
Greenfield, M.L.2
-
147
-
-
78349302299
-
An approach towards understanding the structure of complex molecular systems: The case of lower aliphatic alcohols
-
Vrhovšek A, Gereben O, Pothoczki S, Tomšič M, Jamnik A, Kohara S, Pusztai L. An approach towards understanding the structure of complex molecular systems: the case of lower aliphatic alcohols. J Phys Condens Mater. 2010; 22: 404214
-
(2010)
J Phys Condens Mater
, vol.22
, pp. 404214
-
-
Vrhovšek, A.1
Gereben, O.2
Pothoczki, S.3
Tomšič, M.4
Jamnik, A.5
Kohara, S.6
Pusztai, L.7
-
148
-
-
77956083611
-
Analysis of the orientational order effect on n-alkanes: Evidences on experimental response functions and description using Monte Carlo molecular simulation
-
Bessiéres D, Piñeiro MM, De Ferron G, Plantier F. Analysis of the orientational order effect on n-alkanes: evidences on experimental response functions and description using Monte Carlo molecular simulation. J Chem Phys. 2010; 133: 074507
-
(2010)
J Chem Phys
, vol.133
, pp. 074507
-
-
Bessiéres, D.1
Piñeiro, M.M.2
De Ferron, G.3
Plantier, F.4
-
149
-
-
33746614332
-
Molecular studies of the structural properties of hydrogen gas in bulk water
-
Sabo D, Rempe SB, Greathouse JA, Martin MG. Molecular studies of the structural properties of hydrogen gas in bulk water. Mol Simul. 2006; 32: 269-278
-
(2006)
Mol Simul
, vol.32
, pp. 269-278
-
-
Sabo, D.1
Rempe, S.B.2
Greathouse, J.A.3
Martin, M.G.4
-
150
-
-
79961155041
-
A computer simulation study on Lewis acid-base interactions and cooperative C-H-O weak hydrogen bonding in various CO2 complexes
-
Zhang X, Han X, Xu W. A computer simulation study on Lewis acid-base interactions and cooperative C-H-O weak hydrogen bonding in various CO2 complexes. J Theor Comput Chem. 2011; 10: 483-508
-
(2011)
J Theor Comput Chem
, vol.10
, pp. 483-508
-
-
Zhang, X.1
Han, X.2
Xu, W.3
-
151
-
-
79951531337
-
Generalizations of the Fuoss approximation for ion pairing
-
Zhu P, You X, Pratt LR, Papadopoulos KD. Generalizations of the Fuoss approximation for ion pairing. J Chem Phys. 2011; 134: 054502
-
(2011)
J Chem Phys
, vol.134
, pp. 054502
-
-
Zhu, P.1
You, X.2
Pratt, L.R.3
Papadopoulos, K.D.4
-
152
-
-
33746628970
-
Efficient molecular simulations for environmentally benign processes
-
Ulas S, Diwekar UM. Efficient molecular simulations for environmentally benign processes. Mol Simul. 2006; 32: 315-329
-
(2006)
Mol Simul
, vol.32
, pp. 315-329
-
-
Ulas, S.1
Diwekar, U.M.2
-
153
-
-
47749139305
-
Comparing the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo methods to determine phase equilibria
-
Paluch AS, Shen VK, Errington JR. Comparing the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo methods to determine phase equilibria. Ind Eng Chem Res. 2008; 47: 4533-4541
-
(2008)
Ind Eng Chem Res
, vol.47
, pp. 4533-4541
-
-
Paluch, A.S.1
Shen, V.K.2
Errington, J.R.3
-
154
-
-
40549083345
-
Satisfying the fluctuation theorem in free-energy calculations with Hamiltonian replica exchange
-
Wyczalkowski MA, Pappu RV. Satisfying the fluctuation theorem in free-energy calculations with Hamiltonian replica exchange. Phys Rev E. 2008; 77: 026104
-
(2008)
Phys Rev e
, vol.77
, pp. 026104
-
-
Wyczalkowski, M.A.1
Pappu, R.V.2
-
155
-
-
33646343727
-
A combined molecular simulation-molecular theory method applied to a polyatomic molecule in a dense solvent
-
Frink LJD, Martin M. A combined molecular simulation-molecular theory method applied to a polyatomic molecule in a dense solvent. Condens Matter Phys. 2005; 8: 271-280
-
(2005)
Condens Matter Phys
, vol.8
, pp. 271-280
-
-
Frink, L.J.D.1
Martin, M.2
-
156
-
-
81555209025
-
Hydrogen bonding and molecular aggregates in liquid methanol, ethanol, and 1-propanol
-
Vrhovšek A, Gereben O, Jamnik A, Pusztai L. Hydrogen bonding and molecular aggregates in liquid methanol, ethanol, and 1-propanol. J Phys Chem B. 2011; 115: 13473-13488
-
(2011)
J Phys Chem B
, vol.115
, pp. 13473-13488
-
-
Vrhovšek, A.1
Gereben, O.2
Jamnik, A.3
Pusztai, L.4
-
158
-
-
55349111855
-
Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: Development and implementation of the continuous fractional component move
-
Shi W, Maginn EJ. Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: development and implementation of the continuous fractional component move. J. Comput. Chem. 2008; 29: 2520-2530
-
(2008)
J. Comput. Chem
, vol.29
, pp. 2520-2530
-
-
Shi, W.1
Maginn, E.J.2
-
159
-
-
83755182779
-
Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: Application to metals described by embedded-atom potentials
-
Gelb LD, Chakraborty SN. Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: application to metals described by embedded-atom potentials. J Chem Phys. 2011; 135: 224113
-
(2011)
J Chem Phys
, vol.135
, pp. 224113
-
-
Gelb, L.D.1
Chakraborty, S.N.2
-
160
-
-
55549125570
-
On the application of force fields for predicting a wide variety of properties: Ethylene oxide as an example
-
Eckl B, Vrabec J, Hasse H. On the application of force fields for predicting a wide variety of properties: ethylene oxide as an example. Fluid Phase Equilib. 2008; 274: 16-26
-
(2008)
Fluid Phase Equilib
, vol.274
, pp. 16-26
-
-
Eckl, B.1
Vrabec, J.2
Hasse, H.3
-
161
-
-
79961027865
-
Ms2: A molecular simulation tool for thermodynamic properties
-
Deublein S, Eckl B, Stoll J, Lishchuk SV, Guevara-Carrion G, Glass CW, Merker T, Bernreuther M, Hasse H, Vrabec J. ms2: A molecular simulation tool for thermodynamic properties. Comput Phys Commun. 2011; 182: 2350-2367.
-
(2011)
Comput Phys Commun
, vol.182
, pp. 2350-2367
-
-
Deublein, S.1
Eckl, B.2
Stoll, J.3
Lishchuk, S.V.4
Guevara-Carrion, G.5
Glass, C.W.6
Merker, T.7
Bernreuther, M.8
Hasse, H.9
Vrabec, J.10
|