-
1
-
-
0000839614
-
Theory and systematic of molecular forces
-
London, F. Theory and systematic of molecular forces. Phys. Z. 1930, 63, 245-267.
-
(1930)
Phys. Z
, vol.63
, pp. 245-267
-
-
London, F.1
-
2
-
-
0002548086
-
Towards the description of van der Waals interactions within density-functional theory
-
Lein, M.; Dobson, J. F.; Gross, E. K. U. Towards the description of van der Waals interactions within density-functional theory. J. Comput. Chem. 1999, 20, 12-22.
-
(1999)
J. Comput. Chem
, vol.20
, pp. 12-22
-
-
Lein, M.1
Dobson, J.F.2
Gross, E.K.U.3
-
4
-
-
4043164887
-
Accurate description of van der Waals complexes by density functional theory including empirical corrections
-
Grimme, S. Accurate description of van der Waals complexes by density functional theory including empirical corrections. J. Comput. Chem. 2004, 25, 1463-1473.
-
(2004)
J. Comput. Chem
, vol.25
, pp. 1463-1473
-
-
Grimme, S.1
-
5
-
-
23044443132
-
-
Chakarova, S. D.; Schröder, E. van der Waals interactions of polycyclic aromatic hydrocarbon dimmers. J. Chem. Phys. 2005, 122, 054102.
-
Chakarova, S. D.; Schröder, E. van der Waals interactions of polycyclic aromatic hydrocarbon dimmers. J. Chem. Phys. 2005, 122, 054102.
-
-
-
-
6
-
-
22944458573
-
Critical examination of the supermolecule density functional theory calculations of intermolecular interactions
-
Cybulski, S. M.; Seversen, C. E. Critical examination of the supermolecule density functional theory calculations of intermolecular interactions. J. Chem. Phys. 2005, 122, 014117.
-
(2005)
J. Chem. Phys
, vol.122
, pp. 014117
-
-
Cybulski, S.M.1
Seversen, C.E.2
-
7
-
-
4644286918
-
The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems
-
Xu, X.; Goddard, W. A. The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems. J. Chem. Phys. 2004, 121 4068-4082.
-
(2004)
J. Chem. Phys
, vol.121
, pp. 4068-4082
-
-
Xu, X.1
Goddard, W.A.2
-
8
-
-
0242593713
-
Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
-
Tao, J.; Perdew, P.; Staroverov, S.; Scuseria, G. Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids. Phys. Rev. Lett. 2003, 91, 146401.
-
(2003)
Phys. Rev. Lett
, vol.91
, pp. 146401
-
-
Tao, J.1
Perdew, P.2
Staroverov, S.3
Scuseria, G.4
-
9
-
-
18644374380
-
Test of a nonempirical density functional: Short-range part of the van der Waals interaction in rare-gas dimers
-
Tao, J.; Perdew, P. Test of a nonempirical density functional: Short-range part of the van der Waals interaction in rare-gas dimers. J. Chem. Phys. 2005, 122, 114102.
-
(2005)
J. Chem. Phys
, vol.122
, pp. 114102
-
-
Tao, J.1
Perdew, P.2
-
10
-
-
0037427675
-
Intermolecular dispersion energies from time-dependent density functional theory
-
Hesselmann, A.; Jansen, G. Intermolecular dispersion energies from time-dependent density functional theory. Chem. Phys. Lett. 2003, 367, 778-784.
-
(2003)
Chem. Phys. Lett
, vol.367
, pp. 778-784
-
-
Hesselmann, A.1
Jansen, G.2
-
11
-
-
0042386558
-
Dispersion Energy from Density-Functional Theory Description of Monomers
-
Misqitta, A. J.; Jeziorski, B.; Szalewicz, K. Dispersion Energy from Density-Functional Theory Description of Monomers. Phys. Rev. Lett. 2003, 91, 033201.
-
(2003)
Phys. Rev. Lett
, vol.91
, pp. 033201
-
-
Misqitta, A.J.1
Jeziorski, B.2
Szalewicz, K.3
-
13
-
-
23444454124
-
Dynamic polarizability, dispersion coefficient C6, and dispersion energy in the effective fragment potential method
-
Adamovic, I.; Gordon, M. S. Dynamic polarizability, dispersion coefficient C6, and dispersion energy in the effective fragment potential method. Mol. Phys. 2005, 103, 379-387.
-
(2005)
Mol. Phys
, vol.103
, pp. 379-387
-
-
Adamovic, I.1
Gordon, M.S.2
-
14
-
-
5844302556
-
-
Andersson, Y.; Langreth, D. C.; Lundqvist, B. I. van der Waals Interactions in Density-Functional Theory. Phys. Rev. Lett. 1996, 76, 102-105.
-
Andersson, Y.; Langreth, D. C.; Lundqvist, B. I. van der Waals Interactions in Density-Functional Theory. Phys. Rev. Lett. 1996, 76, 102-105.
-
-
-
-
15
-
-
0000200774
-
Prospects for a van der Waals density functional
-
Dobson, J. F. Prospects for a van der Waals density functional. Int. J. Quantum Chem. 1998, 69, 615-618.
-
(1998)
Int. J. Quantum Chem
, vol.69
, pp. 615-618
-
-
Dobson, J.F.1
-
16
-
-
25144457993
-
A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer
-
Sato, T.; Tsuneda, T.; Hirao, K. A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer. J. Chem. Phys. 2005, 123, 104307.
-
(2005)
J. Chem. Phys
, vol.123
, pp. 104307
-
-
Sato, T.1
Tsuneda, T.2
Hirao, K.3
-
17
-
-
34547736601
-
Semiempirical van der Waals correction to the density functional description of solids and molecular structures
-
Ortmann, F. F.; Bechstedt, F. Semiempirical van der Waals correction to the density functional description of solids and molecular structures. Phys. Rev. B 2006, 73, 205101.
-
(2006)
Phys. Rev. B
, vol.73
, pp. 205101
-
-
Ortmann, F.F.1
Bechstedt, F.2
-
18
-
-
0001450702
-
Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients
-
Lacks, D. J.; Gordon, R. G. Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients. Phys. Rev. A 1993, 47, 4681-4690.
-
(1993)
Phys. Rev. A
, vol.47
, pp. 4681-4690
-
-
Lacks, D.J.1
Gordon, R.G.2
-
19
-
-
11244326290
-
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The wPW and mPW1PW models
-
Adamo, C.; Barone, V. Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The wPW and mPW1PW models. J. Chem Phys. 1998, 108, 664-675.
-
(1998)
J. Chem Phys
, vol.108
, pp. 664-675
-
-
Adamo, C.1
Barone, V.2
-
20
-
-
1542297780
-
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
-
Xin, X.; Goddard, W. A., III The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. PNAS 2004, 101, 2673-2677.
-
(2004)
PNAS
, vol.101
, pp. 2673-2677
-
-
Xin, X.1
Goddard III, W.A.2
-
21
-
-
0037424215
-
Adjustment of Perdew-Wang exchange functional for describing van der Waals and DNA base-stacking interactions
-
Kurita, N.; Inoue, H.; Sekino, H. Adjustment of Perdew-Wang exchange functional for describing van der Waals and DNA base-stacking interactions. Chem. Phys. Lett. 2003, 370, 161-169.
-
(2003)
Chem. Phys. Lett
, vol.370
, pp. 161-169
-
-
Kurita, N.1
Inoue, H.2
Sekino, H.3
-
22
-
-
67349147115
-
An efficient a posteriori treatment for dispersion interaction in density-functional-based tight binding
-
Zhechkov, L.; Heine, T.; Patchkovskii, S.; Seifert, G.; Duarte, H. A. An efficient a posteriori treatment for dispersion interaction in density-functional-based tight binding. J. Chem. Theory Comput. 2005, 1, 841-848.
-
(2005)
J. Chem. Theory Comput
, vol.1
, pp. 841-848
-
-
Zhechkov, L.1
Heine, T.2
Patchkovskii, S.3
Seifert, G.4
Duarte, H.A.5
-
23
-
-
0036494968
-
Ab initio and DFT studies on van der Waals trimers: The OCS·(CO2)2 complexes
-
Valdes, H.; Sordo, J. A. Ab initio and DFT studies on van der Waals trimers: The OCS·(CO2)2 complexes. J. Comput. Chem. 2002, 23, 444-455.
-
(2002)
J. Comput. Chem
, vol.23
, pp. 444-455
-
-
Valdes, H.1
Sordo, J.A.2
-
25
-
-
0037194961
-
Physisorption of molecular hydrogen on polycyclic aromatic hydrocarbons: A theoretical study
-
Tran, F.; Weber, J.; Wesolowski, T. A.; Cheikh, F.; Ellinger, Y.; Pauzat, F. Physisorption of molecular hydrogen on polycyclic aromatic hydrocarbons: a theoretical study. J. Phys. Chem. B 2002, 106, 8689-8696.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 8689-8696
-
-
Tran, F.1
Weber, J.2
Wesolowski, T.A.3
Cheikh, F.4
Ellinger, Y.5
Pauzat, F.6
-
26
-
-
0141451877
-
Direct derivation of van der Waals force field parameters from quantum mechanical interaction energies
-
Bordner, A. J.; Cavasotto, C. N.; Abagyan, R. A. Direct derivation of van der Waals force field parameters from quantum mechanical interaction energies. J. Phys. Chem. B 2003, 107, 9601-9609.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 9601-9609
-
-
Bordner, A.J.1
Cavasotto, C.N.2
Abagyan, R.A.3
-
27
-
-
3242718844
-
Van der Waals Density Functional for General Geometries
-
Dion, M.; Rydberg, H.; Schröder, E.; Landgreth, D. C.; Lundqvist, B. I. Van der Waals Density Functional for General Geometries. Phys. Rev. Lett. 2004, 92, 246401.
-
(2004)
Phys. Rev. Lett
, vol.92
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Landgreth, D.C.4
Lundqvist, B.I.5
-
28
-
-
19644400832
-
Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
-
von Lilienfeld, O. A.; Tavernelli, I.; Röthlisberger, U.; Sebastiani, D. Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory. Phys. Rev. Lett. 2004, 93, 153004.
-
(2004)
Phys. Rev. Lett
, vol.93
, pp. 153004
-
-
von Lilienfeld, O.A.1
Tavernelli, I.2
Röthlisberger, U.3
Sebastiani, D.4
-
29
-
-
0035932162
-
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
-
Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment. J. Chem. Phys. 2001, 114, 5149-5155.
-
(2001)
J. Chem. Phys
, vol.114
, pp. 5149-5155
-
-
Elstner, M.1
Hobza, P.2
Frauenheim, T.3
Suhai, S.4
Kaxiras, E.5
-
30
-
-
33748481964
-
A new model for charge distributions in molecular systems
-
Rappé, A. K.; Goddard, W. A., III A new model for charge distributions in molecular systems. J. Phys. Chem. 1991, 95, 3358-3363.
-
(1991)
J. Phys. Chem
, vol.95
, pp. 3358-3363
-
-
Rappé, A.K.1
Goddard III, W.A.2
-
31
-
-
0037633084
-
Hole-particle correspondence in CI calculations
-
Wang, Y. B.; Zhai, G. H.; Suo, B.; Gan, Z. T.; Wen, Z. Y. Hole-particle correspondence in CI calculations. Chem. Phys. Lett. 2003, 375, 134-140.
-
(2003)
Chem. Phys. Lett
, vol.375
, pp. 134-140
-
-
Wang, Y.B.1
Zhai, G.H.2
Suo, B.3
Gan, Z.T.4
Wen, Z.Y.5
-
32
-
-
84986439418
-
New realization of loop driving CI
-
Wang, Y. B.; Wen, Z. Y.; Zhang, Z. Y.; Du, Q. S. New realization of loop driving CI. J. Comput. Chem. 1992, 13, 187-198.
-
(1992)
J. Comput. Chem
, vol.13
, pp. 187-198
-
-
Wang, Y.B.1
Wen, Z.Y.2
Zhang, Z.Y.3
Du, Q.S.4
-
33
-
-
0035871774
-
-
Gan, Z. T.; Su, K. H.; Wang, Y. B.; Wen, Z. Y. CI Benchmark Calculations on PC. J. Comput. Chem. 2001, 22, 560-563.
-
Gan, Z. T.; Su, K. H.; Wang, Y. B.; Wen, Z. Y. CI Benchmark Calculations on PC. J. Comput. Chem. 2001, 22, 560-563.
-
-
-
-
34
-
-
11144352140
-
Parallelization of MRCI based on hole-particle symmetry
-
Suo, B.; Zhai, G. H.; Wang, Y. B.; Wen, Z. Y.; Hu, X. Q.; Li, L. M. Parallelization of MRCI based on hole-particle symmetry. J. Comput. Chem. 2005, 26, 88-96.
-
(2005)
J. Comput. Chem
, vol.26
, pp. 88-96
-
-
Suo, B.1
Zhai, G.H.2
Wang, Y.B.3
Wen, Z.Y.4
Hu, X.Q.5
Li, L.M.6
-
35
-
-
0027808041
-
Gas hydrates-geological perspective and global change
-
Kvenvolden, K. A. Gas hydrates-geological perspective and global change. Rev. Geophys. 1993, 31, 173-188.
-
(1993)
Rev. Geophys
, vol.31
, pp. 173-188
-
-
Kvenvolden, K.A.1
-
36
-
-
0035828031
-
Computation of the methane-water potential energy hypersurface via ab initio methods
-
Cao, Z.; Tester, J. W.; Trout, B. L. Computation of the methane-water potential energy hypersurface via ab initio methods. J. Chem. Phys. 2001, 115, 2550-2559.
-
(2001)
J. Chem. Phys
, vol.115
, pp. 2550-2559
-
-
Cao, Z.1
Tester, J.W.2
Trout, B.L.3
-
37
-
-
4444272317
-
Introductory overview: Hydrate knowledge development
-
Sloan, E. D. Introductory overview: hydrate knowledge development. Am. Mineral. 2004, 89, 1155-1161.
-
(2004)
Am. Mineral
, vol.89
, pp. 1155-1161
-
-
Sloan, E.D.1
-
38
-
-
0034657974
-
Computational determination of equilibrium geometry and dissociation energy of the water dimer
-
Klopper, W.; vanDuijneveldt-van de Rijdt, J. G. C. M.; vanDuijneveldt, F. B. Computational determination of equilibrium geometry and dissociation energy of the water dimer. Phys. Chem. Chem. Phys. 2000, 2, 2227-2234.
-
(2000)
Phys. Chem. Chem. Phys
, vol.2
, pp. 2227-2234
-
-
Klopper, W.1
vanDuijneveldt-van de Rijdt, J.G.C.M.2
vanDuijneveldt, F.B.3
-
39
-
-
0042041206
-
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
-
Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035.
-
(1992)
J. Am. Chem. Soc
, vol.114
, pp. 10024-10035
-
-
Rappe, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard III, W.A.4
Skiff, W.M.5
-
40
-
-
1542396762
-
Dispersion corrections to density functionals for water aromatic interactions
-
Zimmerli, U.; Parrinello, M.; Koumoutsakos, P. Dispersion corrections to density functionals for water aromatic interactions. J. Chem. Phys. 2004, 120, 2693-2699.
-
(2004)
J. Chem. Phys
, vol.120
, pp. 2693-2699
-
-
Zimmerli, U.1
Parrinello, M.2
Koumoutsakos, P.3
|