-
1
-
-
36849126204
-
Studies in molecular dynamics. I. General method
-
Alder, B. J.; Wainwright, T. E. Studies in molecular dynamics. I. General method J. Chem. Phys. 1959, 31, 459-466
-
(1959)
J. Chem. Phys.
, vol.31
, pp. 459-466
-
-
Alder, B.J.1
Wainwright, T.E.2
-
4
-
-
84902510547
-
First-principles many-body force fields from the gas-phase to the liquid: A "universal" approach
-
McDaniel, J.; Schmidt, J. R. First-principles many-body force fields from the gas-phase to the liquid: a "universal" approach J. Phys. Chem. B 2014, 118, 8042-8053
-
(2014)
J. Phys. Chem. B
, vol.118
, pp. 8042-8053
-
-
McDaniel, J.1
Schmidt, J.R.2
-
5
-
-
84875203725
-
Physically-motivated force fields from symmetry-adapted perturbation theory
-
McDaniel, J. G.; Schmidt, J. R. Physically-motivated force fields from symmetry-adapted perturbation theory J. Phys. Chem. A 2013, 117, 2053-2066
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 2053-2066
-
-
McDaniel, J.G.1
Schmidt, J.R.2
-
6
-
-
33847051288
-
Atom-atom potentials from ab initio calculations
-
Stone, A. J.; Misquitta, A. J. Atom-atom potentials from ab initio calculations Int. Rev. Phys. Chem. 2007, 26, 193-222
-
(2007)
Int. Rev. Phys. Chem.
, vol.26
, pp. 193-222
-
-
Stone, A.J.1
Misquitta, A.J.2
-
7
-
-
0001312393
-
Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes
-
Jeziorski, B.; Moszynski, R.; Szalewicz, K. Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes Chem. Rev. 1994, 94, 1887-1930
-
(1994)
Chem. Rev.
, vol.94
, pp. 1887-1930
-
-
Jeziorski, B.1
Moszynski, R.2
Szalewicz, K.3
-
8
-
-
33744463879
-
Interaction energies between glycopeptide antibiotics and substrates in complexes determined by X-ray crystallography: Application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory-based set of interatomic potentials
-
Li, X.; Volkov, A. V.; Szalewicz, K.; Coppens, P. Interaction energies between glycopeptide antibiotics and substrates in complexes determined by X-ray crystallography: application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory-based set of interatomic potentials Acta Crystallogr., Sect. D: Biol. Crystallogr. 2006, 62, 639-647
-
(2006)
Acta Crystallogr., Sect. D: Biol. Crystallogr.
, vol.62
, pp. 639-647
-
-
Li, X.1
Volkov, A.V.2
Szalewicz, K.3
Coppens, P.4
-
9
-
-
28844492655
-
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
-
Misquitta, A. J.; Podeszwa, R.; Jeziorski, B.; Szalewicz, K. Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations J. Chem. Phys. 2005, 123, 214103-1-214103-14
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 2141031-21410314
-
-
Misquitta, A.J.1
Podeszwa, R.2
Jeziorski, B.3
Szalewicz, K.4
-
10
-
-
35448960037
-
Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory
-
Podeszwa, R.; Bukowski, R.; Rice, B. M.; Szalewicz, K. Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory Phys. Chem. Chem. Phys. 2007, 9, 5561-5569
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 5561-5569
-
-
Podeszwa, R.1
Bukowski, R.2
Rice, B.M.3
Szalewicz, K.4
-
11
-
-
36649010414
-
Anisotropic, polarizable molecular mechanics studies of inter- and intramolecular interactions and ligand-macromolecule complexes. A bottom-up strategy
-
Gresh, N.; Cisneros, G. A.; Darden, T. A.; Piquemal, J.-P. Anisotropic, polarizable molecular mechanics studies of inter- and intramolecular interactions and ligand-macromolecule complexes. A bottom-up strategy J. Chem. Theory Comput. 2007, 3, 1960-1986
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 1960-1986
-
-
Gresh, N.1
Cisneros, G.A.2
Darden, T.A.3
Piquemal, J.-P.4
-
12
-
-
0035138053
-
The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry
-
Gordon, M. S.; Freitag, M. A.; Bandyopadhyay, P.; Jensen, J. H.; Kairys, V.; Stevens, W. J. The effective fragment potential method: a QM-based MM approach to modeling environmental effects in chemistry J. Phys. Chem. A 2000, 105, 293-307
-
(2000)
J. Phys. Chem. A
, vol.105
, pp. 293-307
-
-
Gordon, M.S.1
Freitag, M.A.2
Bandyopadhyay, P.3
Jensen, J.H.4
Kairys, V.5
Stevens, W.J.6
-
13
-
-
84896769152
-
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
-
Parker, T. M.; Burns, L. A.; Parrish, R. M.; Ryno, A. G.; Sherrill, C. D. Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies J. Chem. Phys. 2014, 140, 094106-1-094106-16
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 0941061-09410616
-
-
Parker, T.M.1
Burns, L.A.2
Parrish, R.M.3
Ryno, A.G.4
Sherrill, C.D.5
-
14
-
-
36549091857
-
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
-
Tang, K. T.; Toennies, J. P. An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients J. Chem. Phys. 1984, 80, 3726-3741
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3726-3741
-
-
Tang, K.T.1
Toennies, J.P.2
-
15
-
-
84863692363
-
Robust, transferable, and physically-motivated force fields for gas adsorption in functionalized zeolitic imidazolate frameworks
-
McDaniel, J. G.; Schmidt, J. R. Robust, transferable, and physically-motivated force fields for gas adsorption in functionalized zeolitic imidazolate frameworks J. Phys. Chem. C 2012, 116, 14031-14039
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 14031-14039
-
-
McDaniel, J.G.1
Schmidt, J.R.2
-
17
-
-
0034661080
-
A new intermolecular potential energy surface for carbon dioxide from ab initio calculations
-
Bock, S.; Bich, E.; Vogel, E. A new intermolecular potential energy surface for carbon dioxide from ab initio calculations Chem. Phys. 2000, 257, 147-156
-
(2000)
Chem. Phys.
, vol.257
, pp. 147-156
-
-
Bock, S.1
Bich, E.2
Vogel, E.3
-
18
-
-
84883165595
-
Microscopic origins of enhanced gas adsorption and selectivity in mixed-linker metal-organic frameworks
-
McDaniel, J. G.; Yu, K.; Schmidt, J. R. Microscopic origins of enhanced gas adsorption and selectivity in mixed-linker metal-organic frameworks J. Phys. Chem. C 2013, 117, 17131-17142
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 17131-17142
-
-
McDaniel, J.G.1
Yu, K.2
Schmidt, J.R.3
-
19
-
-
34249063631
-
Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers
-
Podeszwa, R.; Szalewicz, K. Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers J. Chem. Phys. 2007, 126, 194101-1-194101-14
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 1941011-19410114
-
-
Podeszwa, R.1
Szalewicz, K.2
-
20
-
-
0035389955
-
Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
-
Potoff, J. J.; Siepmann, J. I. Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen AIChE J. 2001, 47, 1676-1682
-
(2001)
AIChE J.
, vol.47
, pp. 1676-1682
-
-
Potoff, J.J.1
Siepmann, J.I.2
-
21
-
-
13444281787
-
Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model
-
Harris, J. G.; Yung, K. H. Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model J..Phys. Chem. 1995, 99, 12021-12024
-
(1995)
J..Phys. Chem.
, vol.99
, pp. 12021-12024
-
-
Harris, J.G.1
Yung, K.H.2
-
22
-
-
0029912748
-
Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
-
Jorgensen, W. L.; Maxwell, D. S.; TiradoRives, J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids J. Am. Chem. Soc. 1996, 118, 11225-11236
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tiradorives, J.3
-
23
-
-
9144240095
-
DREIDING: A generic force-field for molecular simulations
-
Mayo, S. L.; Olafson, B. D.; Goddard, W. A. DREIDING: a generic force-field for molecular simulations J. Phys. Chem. 1990, 94, 8897-8909
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 8897-8909
-
-
Mayo, S.L.1
Olafson, B.D.2
Goddard, W.A.3
-
24
-
-
0000378037
-
Transferable potentials for phase equilibria. 3. Explicit-hydrogen description of normal alkanes
-
Chen, B.; Siepmann, J. I. Transferable potentials for phase equilibria. 3. Explicit-hydrogen description of normal alkanes J. Phys. Chem. B 1999, 103, 5370-5379
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 5370-5379
-
-
Chen, B.1
Siepmann, J.I.2
-
25
-
-
36849132554
-
Interaction of the van der Waals type between three atoms
-
Axilrod, B. M.; Teller, E. Interaction of the van der Waals type between three atoms J. Chem. Phys. 1943, 11, 299-300
-
(1943)
J. Chem. Phys.
, vol.11
, pp. 299-300
-
-
Axilrod, B.M.1
Teller, E.2
-
27
-
-
0034830906
-
Modular chemistry: Secondary building units as a basis for the design of highly porous and robust metal-organic carboxylate frameworks
-
Eddaoudi, M.; Moler, D. B.; Li, H. L.; Chen, B. L.; Reineke, T. M.; O'Keeffe, M.; Yaghi, O. M. Modular chemistry: secondary building units as a basis for the design of highly porous and robust metal-organic carboxylate frameworks Acc. Chem. Res. 2001, 34, 319-330
-
(2001)
Acc. Chem. Res.
, vol.34
, pp. 319-330
-
-
Eddaoudi, M.1
Moler, D.B.2
Li, H.L.3
Chen, B.L.4
Reineke, T.M.5
O'Keeffe, M.6
Yaghi, O.M.7
-
28
-
-
84863012812
-
Large-scale screening of hypothetical metal-organic frameworks
-
Wilmer, C. E.; Leaf, M.; Lee, C. Y.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Large-scale screening of hypothetical metal-organic frameworks Nat. Chem. 2012, 4, 83-89
-
(2012)
Nat. Chem.
, vol.4
, pp. 83-89
-
-
Wilmer, C.E.1
Leaf, M.2
Lee, C.Y.3
Farha, O.K.4
Hauser, B.G.5
Hupp, J.T.6
Snurr, R.Q.7
-
29
-
-
84866902347
-
Ab initio carbon capture in open-site metal-organic frameworks
-
Dzubak, A. L.; Lin, L.-C.; Kim, J.; Swisher, J. A.; Poloni, R.; Maximoff, S. N.; Smit, B.; Gagliardi, L. Ab initio carbon capture in open-site metal-organic frameworks Nat. Chem. 2012, 4, 810-816
-
(2012)
Nat. Chem.
, vol.4
, pp. 810-816
-
-
Dzubak, A.L.1
Lin, L.-C.2
Kim, J.3
Swisher, J.A.4
Poloni, R.5
Maximoff, S.N.6
Smit, B.7
Gagliardi, L.8
-
30
-
-
84904744894
-
High-throughput computational screening of metal-organic frameworks
-
Colon, Y. J.; Snurr, R. Q. High-throughput computational screening of metal-organic frameworks Chem. Soc. Rev. 2014, 43, 5735-5749
-
(2014)
Chem. Soc. Rev.
, vol.43
, pp. 5735-5749
-
-
Colon, Y.J.1
Snurr, R.Q.2
-
31
-
-
84885587686
-
Development of computational methodologies for metal-organic frameworks and their application in gas separations
-
Yang, Q.; Liu, D.; Zhong, C.; Li, J.-R. Development of computational methodologies for metal-organic frameworks and their application in gas separations Chem. Rev. 2013, 113, 8261-8323
-
(2013)
Chem. Rev.
, vol.113
, pp. 8261-8323
-
-
Yang, Q.1
Liu, D.2
Zhong, C.3
Li, J.-R.4
-
32
-
-
84893953427
-
Molecular simulations in metal-organic frameworks for diverse potential applications
-
Jiang, J. Molecular simulations in metal-organic frameworks for diverse potential applications Mol. Simul. 2014, 40, 516-536
-
(2014)
Mol. Simul.
, vol.40
, pp. 516-536
-
-
Jiang, J.1
-
33
-
-
84875466456
-
MOF-FF - A flexible first-principles derived force field for metal-organic frameworks
-
Bureekaew, S.; Amirjalayer, S.; Tafipolsky, M.; Spickermann, C.; Roy, T. K.; Schmid, R. MOF-FF-a flexible first-principles derived force field for metal-organic frameworks Phys. Status Solidi B 2013, 250, 1128-1141
-
(2013)
Phys. Status Solidi B
, vol.250
, pp. 1128-1141
-
-
Bureekaew, S.1
Amirjalayer, S.2
Tafipolsky, M.3
Spickermann, C.4
Roy, T.K.5
Schmid, R.6
-
34
-
-
84880341127
-
Unusual and highly tunable missing-linker defects in zirconium metal-organic framework UiO-66 and their important effects on gas adsorption
-
Wu, H.; Chua, Y. S.; Krungleviciute, V.; Tyagi, M.; Chen, P.; Yildirim, T.; Zhou, W. Unusual and highly tunable missing-linker defects in zirconium metal-organic framework UiO-66 and their important effects on gas adsorption J. Am. Chem. Soc. 2013, 135, 10525-10532
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 10525-10532
-
-
Wu, H.1
Chua, Y.S.2
Krungleviciute, V.3
Tyagi, M.4
Chen, P.5
Yildirim, T.6
Zhou, W.7
-
35
-
-
69949185259
-
Polarizable force field development and molecular dynamics simulations of ionic liquids
-
Borodin, O. Polarizable force field development and molecular dynamics simulations of ionic liquids J. Phys. Chem. B 2009, 113, 11463-11478
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 11463-11478
-
-
Borodin, O.1
-
36
-
-
84857007079
-
Including many-body effects in models for ionic liquids
-
Salanne, M.; Rotenberg, B.; Jahn, S.; Vuilleumier, R.; Simon, C.; Madden, P. A. Including many-body effects in models for ionic liquids Theor. Chem. Acc. 2012, 131, 16-1-16-19
-
(2012)
Theor. Chem. Acc.
, vol.131
, pp. 161-1619
-
-
Salanne, M.1
Rotenberg, B.2
Jahn, S.3
Vuilleumier, R.4
Simon, C.5
Madden, P.A.6
-
37
-
-
84861065538
-
Force fields for studying the structure and dynamics of ionic liquids: A critical review of recent developments
-
Dommert, F.; Wendler, K.; Berger, R.; Delle Site, L.; Holm, C. Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments ChemPhysChem 2012, 13, 1625-1637
-
(2012)
ChemPhysChem
, vol.13
, pp. 1625-1637
-
-
Dommert, F.1
Wendler, K.2
Berger, R.3
Delle Site, L.4
Holm, C.5
-
38
-
-
70349592987
-
Molecular simulation of ionic liquids: Current status and future opportunities
-
Maginn, E. J. Molecular simulation of ionic liquids: current status and future opportunities J. Phys.: Condens. Matter 2009, 21, 373101
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 373101
-
-
Maginn, E.J.1
-
40
-
-
79956044480
-
A new force field model for the simulation of transport properties of imidazolium-based ionic liquids
-
Chaban, V. V.; Voroshylova, I. V.; Kalugin, O. N. A new force field model for the simulation of transport properties of imidazolium-based ionic liquids Phys. Chem. Chem. Phys. 2011, 13, 7910-7920
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 7910-7920
-
-
Chaban, V.V.1
Voroshylova, I.V.2
Kalugin, O.N.3
-
41
-
-
1942424942
-
2 so soluble in imidazolium-based ionic liquids?
-
2 so soluble in imidazolium-based ionic liquids? J. Am. Chem. Soc. 2004, 126, 5300-5308
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 5300-5308
-
-
Cadena, C.1
Anthony, J.L.2
Shah, J.K.3
Morrow, T.I.4
Brennecke, J.F.5
Maginn, E.J.6
-
42
-
-
33745699625
-
Comparison of overlap-based models for approximating the exchange-repulsion energy
-
Söderhjelm, P.; Karlström, G.; Ryde, U. Comparison of overlap-based models for approximating the exchange-repulsion energy J. Chem. Phys. 2006, 124, 244101-1-244101-10
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 2441011-24410110
-
-
Söderhjelm, P.1
Karlström, G.2
Ryde, U.3
-
43
-
-
0037426224
-
Ab initio three-body interactions for water. II. Effects on structure and energetics of liquid
-
Mas, E. M.; Bukowski, R.; Szalewicz, K. Ab initio three-body interactions for water. II. Effects on structure and energetics of liquid J. Chem. Phys. 2003, 118, 4404-4413
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 4404-4413
-
-
Mas, E.M.1
Bukowski, R.2
Szalewicz, K.3
|