-
1
-
-
0021828928
-
Hydrogen bonding and biological specificity analyzed by protein engineering
-
Fersht A.R., Shi J., Knill-Jones J., Lowe D.M., Wilkinson A.J., Blow D.M., Brick P., Carter P., Waye M.M.Y., Winter G. Hydrogen bonding and biological specificity analyzed by protein engineering. Nature 1985, 314:235-238.
-
(1985)
Nature
, vol.314
, pp. 235-238
-
-
Fersht, A.R.1
Shi, J.2
Knill-Jones, J.3
Lowe, D.M.4
Wilkinson, A.J.5
Blow, D.M.6
Brick, P.7
Carter, P.8
Waye, M.M.Y.9
Winter, G.10
-
2
-
-
70349941376
-
Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamer
-
James W.H., Muller C.W., Buchanan E.G., Nix M.G.D., Guo L., Roskop L., Gordon M.S., Slipchenko L.V., Gellman S.H., Zwier T.S. Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamer. J. Am. Chem. Soc. 2009, 131:14243-14245.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 14243-14245
-
-
James, W.H.1
Muller, C.W.2
Buchanan, E.G.3
Nix, M.G.D.4
Guo, L.5
Roskop, L.6
Gordon, M.S.7
Slipchenko, L.V.8
Gellman, S.H.9
Zwier, T.S.10
-
3
-
-
70350067602
-
Chemical interactions and their role in the microphase separation of block copolymer thin film
-
Farrell R.A., Fitzgerald T.G., Borah D., Holmes J.D., Morris M.A. Chemical interactions and their role in the microphase separation of block copolymer thin film. Int. J. Mol. Sci. 2009, 10:3671-3712.
-
(2009)
Int. J. Mol. Sci.
, vol.10
, pp. 3671-3712
-
-
Farrell, R.A.1
Fitzgerald, T.G.2
Borah, D.3
Holmes, J.D.4
Morris, M.A.5
-
4
-
-
38749089041
-
Intermolecular forces and the glass transition
-
Hall R.W., Wolynes P.G. Intermolecular forces and the glass transition. J. Phys. Chem. B 2008, 112:301-312.
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 301-312
-
-
Hall, R.W.1
Wolynes, P.G.2
-
5
-
-
77951100660
-
Influence of polarization on structural, thermodynamic, and dynamic properties of ionic liquids obtained from molecular dynamics simulations
-
Bedrov D., Borodin O., Li Z., Smith G.D. Influence of polarization on structural, thermodynamic, and dynamic properties of ionic liquids obtained from molecular dynamics simulations. J. Phys. Chem. B 2010, 114:4984-4997.
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 4984-4997
-
-
Bedrov, D.1
Borodin, O.2
Li, Z.3
Smith, G.D.4
-
6
-
-
0000306150
-
Many-body dispersion forces of polarizable clusters and liquids
-
Cao J., Berne B.J. Many-body dispersion forces of polarizable clusters and liquids. J. Chem. Phys. 1992, 97:8628-8636.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 8628-8636
-
-
Cao, J.1
Berne, B.J.2
-
7
-
-
51749095229
-
Intermolecular forces in an ionic liquid ([Mmim][C]) versus those in a typical salt (NaCl)
-
Zahn S., Uhlig F., Thar J., Spickermann C., Kirchner B. Intermolecular forces in an ionic liquid ([Mmim][C]) versus those in a typical salt (NaCl). Angew. Chem. 2008, 47:3639-3641.
-
(2008)
Angew. Chem.
, vol.47
, pp. 3639-3641
-
-
Zahn, S.1
Uhlig, F.2
Thar, J.3
Spickermann, C.4
Kirchner, B.5
-
8
-
-
36449007707
-
The structure of the water trimer from ab initio calculations
-
Xantheas S.S., Dunning T.H. The structure of the water trimer from ab initio calculations. J. Chem. Phys. 1993, 98:8037-8040.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 8037-8040
-
-
Xantheas, S.S.1
Dunning, T.H.2
-
9
-
-
0348031808
-
n, n=1-6. II. Analysis of many-body interactions
-
n, n=1-6. II. Analysis of many-body interactions. J. Chem. Phys. 1994, 100:7523-7534.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 7523-7534
-
-
Xantheas, S.S.1
-
10
-
-
0031273937
-
Contribution of many-body terms to the energy for small water clusters: a comparison of ab initio calculations and accurate model potentials
-
Hodges M.P., Stone A.J., Xantheas S.S. Contribution of many-body terms to the energy for small water clusters: a comparison of ab initio calculations and accurate model potentials. J. Phys. Chem. A 1997, 101:9163-9168.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 9163-9168
-
-
Hodges, M.P.1
Stone, A.J.2
Xantheas, S.S.3
-
11
-
-
0034662896
-
Cooperativity and hydrogen bonding network in water clusters
-
Xantheas S.S. Cooperativity and hydrogen bonding network in water clusters. Chem. Phys. 2000, 258:225-231.
-
(2000)
Chem. Phys.
, vol.258
, pp. 225-231
-
-
Xantheas, S.S.1
-
12
-
-
33748851321
-
Interaction potentials for water from accurate cluster calculations
-
Xantheas S.S. Interaction potentials for water from accurate cluster calculations. Struct. Bonding 2005, 116:119-148.
-
(2005)
Struct. Bonding
, vol.116
, pp. 119-148
-
-
Xantheas, S.S.1
-
13
-
-
0034600253
-
Hydrogen bonding in DNA base pairs: reconciliation of theory and experiment
-
Guerra C.F., Bickelhaupt F.M., Snijders J.G., Baerends E.J. Hydrogen bonding in DNA base pairs: reconciliation of theory and experiment. J. Am. Chem. Soc. 2000, 122:4117-4128.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 4117-4128
-
-
Guerra, C.F.1
Bickelhaupt, F.M.2
Snijders, J.G.3
Baerends, E.J.4
-
14
-
-
9944235885
-
Highly accurate coupled cluster potential energy curves for the benzene dimer: sandwich, T-shaped, and parallel-displaced configurations
-
Sinnokrot M.O., Sherrill C.D. Highly accurate coupled cluster potential energy curves for the benzene dimer: sandwich, T-shaped, and parallel-displaced configurations. J. Phys. Chem. A 2004, 104:10200-10207.
-
(2004)
J. Phys. Chem. A
, vol.104
, pp. 10200-10207
-
-
Sinnokrot, M.O.1
Sherrill, C.D.2
-
15
-
-
33846588840
-
Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer
-
Slipchenko L.V., Gordon M.S. Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer. J. Comput. Chem. 2007, 28:276-291.
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 276-291
-
-
Slipchenko, L.V.1
Gordon, M.S.2
-
16
-
-
46349109795
-
Modeling π-π interactions with the effective fragment potential method: the benzene dimer and substituents
-
Smith T., Slipchenko L.V., Gordon M.S. Modeling π-π interactions with the effective fragment potential method: the benzene dimer and substituents. J. Phys. Chem. A 2008, 112:5286-5294.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 5286-5294
-
-
Smith, T.1
Slipchenko, L.V.2
Gordon, M.S.3
-
17
-
-
63849190874
-
Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study
-
Slipchenko L.V., Gordon M.S. Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study. J. Phys. Chem. A 2009, 113:2092-2102.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 2092-2102
-
-
Slipchenko, L.V.1
Gordon, M.S.2
-
18
-
-
77951096343
-
Accurate correlated calculation of the intermolecular potential surface in the coronene dimer
-
Janowski T., Ford A.R., Pulay P. Accurate correlated calculation of the intermolecular potential surface in the coronene dimer. Mol. Phys. 2010, 108:249-257.
-
(2010)
Mol. Phys.
, vol.108
, pp. 249-257
-
-
Janowski, T.1
Ford, A.R.2
Pulay, P.3
-
20
-
-
0011711514
-
Multipolar expansion for the non-additive third-order interaction energy of three atoms
-
Bell R.J. Multipolar expansion for the non-additive third-order interaction energy of three atoms. J. Phys. B 1970, 3:751-762.
-
(1970)
J. Phys. B
, vol.3
, pp. 751-762
-
-
Bell, R.J.1
-
21
-
-
0028762354
-
Anion polarization and the stability of layered structures in MX2 systems
-
Wilson M., Madden P.A. Anion polarization and the stability of layered structures in MX2 systems. J. Phys. Condes. Matter 1994, 6:159-170.
-
(1994)
J. Phys. Condes. Matter
, vol.6
, pp. 159-170
-
-
Wilson, M.1
Madden, P.A.2
-
22
-
-
84990115113
-
One or several pioneers? The discovery of noble-gas compounds
-
Laszlo P., Schrobilgen G.J. One or several pioneers? The discovery of noble-gas compounds. Angew. Chem. Int. Ed. Engl. 1988, 27:479-489.
-
(1988)
Angew. Chem. Int. Ed. Engl.
, vol.27
, pp. 479-489
-
-
Laszlo, P.1
Schrobilgen, G.J.2
-
23
-
-
85047697575
-
Novel simulation model for many-body multipole dispersion interactions
-
Van Der Hoef M.A., Madden P.A. Novel simulation model for many-body multipole dispersion interactions. Mol. Phys. 1998, 94:417-433.
-
(1998)
Mol. Phys.
, vol.94
, pp. 417-433
-
-
Van Der Hoef, M.A.1
Madden, P.A.2
-
24
-
-
84987133653
-
A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation
-
Kitaura K., Morokuma K. A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation. Int. J. Quant. Chem. 1976, 10:325-340.
-
(1976)
Int. J. Quant. Chem.
, vol.10
, pp. 325-340
-
-
Kitaura, K.1
Morokuma, K.2
-
25
-
-
33847088301
-
The origin of hydrogen bonding. An energy decomposition study
-
Umeyama H., Morokuma K. The origin of hydrogen bonding. An energy decomposition study. J. Am. Chem. Soc. 1977, 99:1316-1332.
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 1316-1332
-
-
Umeyama, H.1
Morokuma, K.2
-
26
-
-
6944251055
-
Note on the approximation treatment for many-electron systems
-
Moller C., Plesset M.S. Note on the approximation treatment for many-electron systems. Phys. Rev. 1934, 46:618-622.
-
(1934)
Phys. Rev.
, vol.46
, pp. 618-622
-
-
Moller, C.1
Plesset, M.S.2
-
28
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
-
Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 1989, 90:1007-1023.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning, T.H.1
-
29
-
-
36449006587
-
Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon
-
Woon D.E., Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon. J. Chem. Phys. 1995, 103:4572-4585.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4572-4585
-
-
Woon, D.E.1
Dunning, T.H.2
-
30
-
-
0008025258
-
Wave mechanics of an atom with a non-coulomb central field. III. Term values and intensities in series in optical spectra
-
Hartree D.R. Wave mechanics of an atom with a non-coulomb central field. III. Term values and intensities in series in optical spectra. Proc. Cambridge Philos. Soc. 1928, 24:426-437.
-
(1928)
Proc. Cambridge Philos. Soc.
, vol.24
, pp. 426-437
-
-
Hartree, D.R.1
-
31
-
-
84932819436
-
The wave mechanics of an atom with a non-coulomb central field. II. Some results and discussion
-
Hartree D.R. The wave mechanics of an atom with a non-coulomb central field. II. Some results and discussion. Proc. Cambridge Philos. Soc. 1928, 24:111-132.
-
(1928)
Proc. Cambridge Philos. Soc.
, vol.24
, pp. 111-132
-
-
Hartree, D.R.1
-
32
-
-
84956767824
-
The wave mechanics of an atom with a non-coulomb central field. I. Theory and methods
-
Hartree D.R. The wave mechanics of an atom with a non-coulomb central field. I. Theory and methods. Proc. Cambridge Philos. Soc. 1928, 24:89-110.
-
(1928)
Proc. Cambridge Philos. Soc.
, vol.24
, pp. 89-110
-
-
Hartree, D.R.1
-
33
-
-
34250926854
-
Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems
-
Fock V. Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems. Z. Phys. 1930, 61:126-148.
-
(1930)
Z. Phys.
, vol.61
, pp. 126-148
-
-
Fock, V.1
-
34
-
-
0042977504
-
Self-consistent field theory for open shells of electronic systems
-
Roothaan C.C.J. Self-consistent field theory for open shells of electronic systems. Rev. Mod. Phys. 1960, 32:179-185.
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 179-185
-
-
Roothaan, C.C.J.1
-
35
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg P., Kohn W. Inhomogeneous electron gas. Phys. Rev. 1964, 136:B864-B871.
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
36
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140:A1133-A1138.
-
(1965)
Phys. Rev.
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
37
-
-
19844383203
-
Jacob's ladder of density functional approximations for the exchange-correlation energy
-
American Institute of Physics, V. Doren, C.V. Alsenoy, O. Geerlings (Eds.)
-
Perdew J.P., Schmidt K. Jacob's ladder of density functional approximations for the exchange-correlation energy. Density Functional Theory and Its Applications to Materials 2001, 1-20. American Institute of Physics. V. Doren, C.V. Alsenoy, O. Geerlings (Eds.).
-
(2001)
Density Functional Theory and Its Applications to Materials
, pp. 1-20
-
-
Perdew, J.P.1
Schmidt, K.2
-
38
-
-
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
-
39
-
-
37549004997
-
Can (semi)local density functional theory account for the London dispersion forces?
-
Kristyan S., Pulay P. Can (semi)local density functional theory account for the London dispersion forces?. Chem. Phys. Lett. 1994, 229:175-180.
-
(1994)
Chem. Phys. Lett.
, vol.229
, pp. 175-180
-
-
Kristyan, S.1
Pulay, P.2
-
40
-
-
84986461296
-
Density functional theory and molecular clusters
-
Hobza P., Sponer J., Reschel T. Density functional theory and molecular clusters. J. Comput. Chem. 1995, 16:1315-1325.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1315-1325
-
-
Hobza, P.1
Sponer, J.2
Reschel, T.3
-
41
-
-
4243476736
-
A density-functional study of van der Waals forces: rare gas diatomics
-
Perez-Jorda J., Becke A.D. A density-functional study of van der Waals forces: rare gas diatomics. Chem. Phys. Lett. 1995, 223:134-137.
-
(1995)
Chem. Phys. Lett.
, vol.223
, pp. 134-137
-
-
Perez-Jorda, J.1
Becke, A.D.2
-
42
-
-
0000659222
-
Defining the domain of density functionals: charge-transfer complexes
-
Ruiz E., Salahub D.R., Vela A. Defining the domain of density functionals: charge-transfer complexes. J. Am. Chem. Soc. 1995, 117:1141-1142.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 1141-1142
-
-
Ruiz, E.1
Salahub, D.R.2
Vela, A.3
-
43
-
-
10844235866
-
A density-functional study of the intermolecular interactions of benzene
-
Meijer E.J., Sprik M. A density-functional study of the intermolecular interactions of benzene. J. Chem. Phys. 1996, 105:8684-8689.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 8684-8689
-
-
Meijer, E.J.1
Sprik, M.2
-
44
-
-
0001684777
-
Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: the role of the exchange functional
-
Zhang Y., Pan W., Yang W. Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: the role of the exchange functional. J. Chem. Phys. 1997, 107:7921-7925.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 7921-7925
-
-
Zhang, Y.1
Pan, W.2
Yang, W.3
-
45
-
-
0031250361
-
2, CO) complexes using density functional theory: the importance of an accurate exchange-correlation energy density at high reduced density gradients
-
2, CO) complexes using density functional theory: the importance of an accurate exchange-correlation energy density at high reduced density gradients. J. Phys. Chem. A 1997, 101:7818-7825.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 7818-7825
-
-
Wesolowski, T.A.1
Parisel, O.2
Ellinger, Y.3
Weber, J.4
-
46
-
-
0034225404
-
Ab initio calculation of nonbonded interactions: are we there yet?
-
Rappe A.K., Bernstein E.R. Ab initio calculation of nonbonded interactions: are we there yet?. J. Phys. Chem. A 2000, 104:6117-6128.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 6117-6128
-
-
Rappe, A.K.1
Bernstein, E.R.2
-
47
-
-
0035281210
-
Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: assessing the PW91 model
-
Tsuzuki S., Luthi H.P. Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: assessing the PW91 model. J. Chem. Phys. 2001, 114:3949-3957.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 3949-3957
-
-
Tsuzuki, S.1
Luthi, H.P.2
-
48
-
-
0037042667
-
A critical note on density functional theory studies on rare-gas dimers
-
van Mourik T., Gdanitz R.J. A critical note on density functional theory studies on rare-gas dimers. J. Chem. Phys. 2002, 116:9620-9623.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 9620-9623
-
-
van Mourik, T.1
Gdanitz, R.J.2
-
49
-
-
34447279649
-
Relative energy computations with approximate density functional theory - a caveat!
-
Schreiner P.R. Relative energy computations with approximate density functional theory - a caveat!. Angew. Chem. Int. Ed. 2007, 46:4217-4219.
-
(2007)
Angew. Chem. Int. Ed.
, vol.46
, pp. 4217-4219
-
-
Schreiner, P.R.1
-
50
-
-
46049088279
-
Performance of B3LYP density functional methods for a large set of organic molecules
-
Tirado-Rives J., Jorgensen W.L. Performance of B3LYP density functional methods for a large set of organic molecules. J. Chem. Theory Comput. 2008, 4:297-306.
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 297-306
-
-
Tirado-Rives, J.1
Jorgensen, W.L.2
-
51
-
-
65949102780
-
Dispersion-corrected DFT calculations on C60-porphyrin complexes
-
Liao M.-S., Watts J.D., Huang M.-J. Dispersion-corrected DFT calculations on C60-porphyrin complexes. J. Phys. Chem. Chem. Phys. 2009, 11:4365-4374.
-
(2009)
J. Phys. Chem. Chem. Phys.
, vol.11
, pp. 4365-4374
-
-
Liao, M.-S.1
Watts, J.D.2
Huang, M.-J.3
-
53
-
-
29544443186
-
Binding energy curves from nonempirical density functionals II. van der waals bonds in rare-gas and alkaline-earth diatomics
-
Ruzsinszky A., Perdew J.P., Csonka G.I. Binding energy curves from nonempirical density functionals II. van der waals bonds in rare-gas and alkaline-earth diatomics. J. Phys. Chem. A 2005, 109:11015-11021.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 11015-11021
-
-
Ruzsinszky, A.1
Perdew, J.P.2
Csonka, G.I.3
-
54
-
-
0041684229
-
Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures
-
Hobza P., Zahradnik R. Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures. Chem. Rev. 1988, 88:871-897.
-
(1988)
Chem. Rev.
, vol.88
, pp. 871-897
-
-
Hobza, P.1
Zahradnik, R.2
-
55
-
-
0001225025
-
Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations
-
Sponer J., Leszczynski J., Hobza P. Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations. J. Comput. Chem. 1996, 17:841-850.
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 841-850
-
-
Sponer, J.1
Leszczynski, J.2
Hobza, P.3
-
56
-
-
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
-
57
-
-
0035891306
-
Towards extending the applicability of density functional theory to weakly bound systems
-
Wu X., Vargas M.C., Nayak S., Lotrich V., Scoles G. Towards extending the applicability of density functional theory to weakly bound systems. J. Chem. Phys. 2001, 115:8748-8757.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 8748-8757
-
-
Wu, X.1
Vargas, M.C.2
Nayak, S.3
Lotrich, V.4
Scoles, G.5
-
58
-
-
0037039459
-
Empirical correction to density functional theory for van der Waals interactions
-
Wu Q., Yang W. Empirical correction to density functional theory for van der Waals interactions. J. Chem. Phys. 2002, 116:515-524.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 515-524
-
-
Wu, Q.1
Yang, W.2
-
59
-
-
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
-
60
-
-
33750559983
-
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
-
Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 2006, 27:1787-1799.
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
61
-
-
33846595224
-
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with Ab Initio quantum mechanics calculations
-
Jurecka P., Cerny J., Hobza P., Salahub D.R. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with Ab Initio quantum mechanics calculations. J. Comput. Chem. 2007, 28:555-569.
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 555-569
-
-
Jurecka, P.1
Cerny, J.2
Hobza, P.3
Salahub, D.R.4
-
62
-
-
77951680464
-
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
-
Grimme S., Antony J., Ehrlich S., Krieg H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 2010, 132:154104/1-154104/19.
-
(2010)
J. Chem. Phys.
, vol.132
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
63
-
-
19644400832
-
Optimization of effective atom centered potentials for London dispersion forces in density functional theory
-
von Lilienfeld O.A., Tavernelli I., Rothlisberger U. Optimization of effective atom centered potentials for London dispersion forces in density functional theory. Phys. Rev. Lett. 2004, 93:153004/1-153004/4.
-
(2004)
Phys. Rev. Lett.
, vol.93
-
-
von Lilienfeld, O.A.1
Tavernelli, I.2
Rothlisberger, U.3
-
64
-
-
33344455992
-
Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
-
von Lilienfeld O.A., Tavernelli I., Rothlisberger U. Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory. Phys. Rev. B 2005, 71:195119/1-195119/7.
-
(2005)
Phys. Rev. B
, vol.71
-
-
von Lilienfeld, O.A.1
Tavernelli, I.2
Rothlisberger, U.3
-
65
-
-
34347390658
-
Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: elements H, C, N, O, He, Ne, Ar, and Kr
-
Lin I.-C., Coutinho-Neto M.D., Felsenheimer C., von Lilienfeld O.A., Tavernelli I., Rothlisberger U. Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: elements H, C, N, O, He, Ne, Ar, and Kr. Phys. Rev. B 2007, 75:205131/1-205131/5.
-
(2007)
Phys. Rev. B
, vol.75
-
-
Lin, I.-C.1
Coutinho-Neto, M.D.2
Felsenheimer, C.3
von Lilienfeld, O.A.4
Tavernelli, I.5
Rothlisberger, U.6
-
66
-
-
41349105448
-
Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: application to carbon-containing dimers
-
DiLabio G.A. Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: application to carbon-containing dimers. Chem. Phys. Lett. 2008, 445:348-353.
-
(2008)
Chem. Phys. Lett.
, vol.445
, pp. 348-353
-
-
DiLabio, G.A.1
-
67
-
-
55949104039
-
Interactions in large, polyaromatic hydrocarbon dimers: application of density functional theory with dispersion corrections
-
Mackie I.D., DiLabio G.A. Interactions in large, polyaromatic hydrocarbon dimers: application of density functional theory with dispersion corrections. J. Phys. Chem. A 2008, 112:10968-10976.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 10968-10976
-
-
Mackie, I.D.1
DiLabio, G.A.2
-
68
-
-
61449229808
-
Accurate DFT descriptions for weak interactions of molecules containing sulfur
-
Aberhard P.C., Arey J.S., Lin I.-C., Rothlisberger U. Accurate DFT descriptions for weak interactions of molecules containing sulfur. J. Chem. Theory Comput. 2009, 5:23-28.
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 23-28
-
-
Aberhard, P.C.1
Arey, J.S.2
Lin, I.-C.3
Rothlisberger, U.4
-
69
-
-
84863609102
-
A (Nearly) universally applicable method for modeling noncovalent interactions using B3LYP
-
Torres E., DiLabio G.A. A (Nearly) universally applicable method for modeling noncovalent interactions using B3LYP. J. Phys. Chem. Lett. 2012, 3:1738-1744.
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 1738-1744
-
-
Torres, E.1
DiLabio, G.A.2
-
70
-
-
1542297780
-
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
-
Xu X., Goddard W.A. The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. Proc. Natl. Acad. Sci. USA 2004, 101:2673-2677.
-
(2004)
Proc. Natl. Acad. Sci. USA
, vol.101
, pp. 2673-2677
-
-
Xu, X.1
Goddard, W.A.2
-
71
-
-
33748758031
-
Assessment of model chemistries for noncovalent interactions
-
Zhao Y., Truhlar D.G. Assessment of model chemistries for noncovalent interactions. J. Comput. Chem. Theory Comput. 2006, 2:1009-1018.
-
(2006)
J. Comput. Chem. Theory Comput.
, vol.2
, pp. 1009-1018
-
-
Zhao, Y.1
Truhlar, D.G.2
-
72
-
-
33845328066
-
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
-
Zhao Y., Truhlar D.G. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. J. Phys. Chem. A 2006, 125:194101/1-194101/18.
-
(2006)
J. Phys. Chem. A
, vol.125
-
-
Zhao, Y.1
Truhlar, D.G.2
-
73
-
-
43049141516
-
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
-
Zhao Y., Truhlar D.G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor. Chem. Acc. 2008, 120:215-241.
-
(2008)
Theor. Chem. Acc.
, vol.120
, pp. 215-241
-
-
Zhao, Y.1
Truhlar, D.G.2
-
74
-
-
58149236927
-
Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions
-
Zhao Y., Truhlar D.G. Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions. J. Chem. Theory Comput. 2008, 4:1849-1868.
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1849-1868
-
-
Zhao, Y.1
Truhlar, D.G.2
-
75
-
-
40149109196
-
Systematic optimization of long-range corrected hybrid density functionals
-
Chai J.-D., Head-Gordon M. Systematic optimization of long-range corrected hybrid density functionals. J. Chem. Phys. 2008, 128:084106/1-084106/15.
-
(2008)
J. Chem. Phys.
, vol.128
-
-
Chai, J.-D.1
Head-Gordon, M.2
-
76
-
-
0035134013
-
Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions
-
Williams H.L., Chabalowski C.F. Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions. J. Chem. Phys. A 2001, 105:646-659.
-
(2001)
J. Chem. Phys. A
, vol.105
, pp. 646-659
-
-
Williams, H.L.1
Chabalowski, C.F.2
-
77
-
-
0037136182
-
Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory
-
Hesselmann A., Jansen G. Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory. Chem. Phys. Lett. 2002, 362:319-325.
-
(2002)
Chem. Phys. Lett.
, vol.362
, pp. 319-325
-
-
Hesselmann, A.1
Jansen, G.2
-
78
-
-
0037052557
-
Intermolecular forces from asymptotically corrected density functional description of monomers
-
Misquitta A.J., Szalewicz K. Intermolecular forces from asymptotically corrected density functional description of monomers. Chem. Phys. Lett. 2002, 357:301-306.
-
(2002)
Chem. Phys. Lett.
, vol.357
, pp. 301-306
-
-
Misquitta, A.J.1
Szalewicz, K.2
-
79
-
-
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. 2002, 367:778-784.
-
(2002)
Chem. Phys. Lett.
, vol.367
, pp. 778-784
-
-
Hesselmann, A.1
Jansen, G.2
-
80
-
-
0042386558
-
Dispersion energy from density-functional theory description of monomers
-
Misquitta A.J., Jeziorski B., Szalewicz K. Dispersion energy from density-functional theory description of monomers. Phys. Rev. Lett. 2003, 91:033201/1-033201/4.
-
(2003)
Phys. Rev. Lett.
, vol.91
-
-
Misquitta, A.J.1
Jeziorski, B.2
Szalewicz, K.3
-
81
-
-
33748771965
-
Potential Energy surface for the benzene dimer and perturbational analysis of π-π interactions
-
Podeszwa R., Bukowski R., Szalewicz K. Potential Energy surface for the benzene dimer and perturbational analysis of π-π interactions. J. Phys. Chem. A 2006, 110:10345-10354.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 10345-10354
-
-
Podeszwa, R.1
Bukowski, R.2
Szalewicz, K.3
-
82
-
-
33746818153
-
Density-fitting method in symmetry-adapted perturbation theory based on Kohn-Sham description of monomers
-
Podeszwa R., Bukowski R., Szalewicz K. Density-fitting method in symmetry-adapted perturbation theory based on Kohn-Sham description of monomers. J. Chem. Theory Comput. 2006, 2:400-412.
-
(2006)
J. Chem. Theory Comput.
, vol.2
, pp. 400-412
-
-
Podeszwa, R.1
Bukowski, R.2
Szalewicz, K.3
-
83
-
-
77950164050
-
Accurate intermolecular interaction energies from a combination of MP2 and TDDFT response theory
-
Pitonak M., Hesselmann A. Accurate intermolecular interaction energies from a combination of MP2 and TDDFT response theory. J. Chem. Theory Comput. 2010, 6:168-178.
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 168-178
-
-
Pitonak, M.1
Hesselmann, A.2
-
85
-
-
0000352612
-
Constraint satisfaction in local and gradient susceptibility approximations: application to a van der Wasls density functional
-
Dobson J.F., Dinte B.P. Constraint satisfaction in local and gradient susceptibility approximations: application to a van der Wasls density functional. Phys. Rev. Lett. 1996, 76:1780-1783.
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 1780-1783
-
-
Dobson, J.F.1
Dinte, B.P.2
-
86
-
-
3242718844
-
Van der Waals density functional for general geometries
-
Dion M., Rydberg H., Schroder E., Langreth D.C., Lundqvist B.I. Van der Waals density functional for general geometries. Phys. Rev. Lett. 2004, 92:246401/1-246401/4.
-
(2004)
Phys. Rev. Lett.
, vol.92
-
-
Dion, M.1
Rydberg, H.2
Schroder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
87
-
-
34648834821
-
Van der Waals density functional: self-consistent potential and the nature of the van der Waals bond
-
Thonhauser T., Copper V.R., Li S., Puzder A., Hyldgaard P., Langreth D.C. Van der Waals density functional: self-consistent potential and the nature of the van der Waals bond. Phys. Rev. B 2007, 76:125112/1-125112/11.
-
(2007)
Phys. Rev. B
, vol.76
-
-
Thonhauser, T.1
Copper, V.R.2
Li, S.3
Puzder, A.4
Hyldgaard, P.5
Langreth, D.C.6
-
88
-
-
46749091693
-
Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set
-
Vydrov O.A., Wu Q., Van Voorhis T. Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set. J. Chem. Phys. 2008, 129:014106/1-014106/8.
-
(2008)
J. Chem. Phys.
, vol.129
-
-
Vydrov, O.A.1
Wu, Q.2
Van Voorhis, T.3
-
89
-
-
62549107034
-
Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism
-
Vydrov O.A., Van Voorhis T. Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism. J. Chem. Phys. 2009, 130:104105/1-104105/7.
-
(2009)
J. Chem. Phys.
, vol.130
-
-
Vydrov, O.A.1
Van Voorhis, T.2
-
90
-
-
63649110419
-
An efficient algorithm for the density-functional theory treatment of dispersion interactions
-
Graefenstein J., Cremer D. An efficient algorithm for the density-functional theory treatment of dispersion interactions. J. Chem. Phys. 2009, 130:124105/1-124105/16.
-
(2009)
J. Chem. Phys.
, vol.130
-
-
Graefenstein, J.1
Cremer, D.2
-
92
-
-
77955383468
-
Van der Waals density functional: an appropriate exchange functional
-
Cooper V.R. Van der Waals density functional: an appropriate exchange functional. Phys. Rev. B. 2010, 81:161104/1-161104/4.
-
(2010)
Phys. Rev. B.
, vol.81
-
-
Cooper, V.R.1
-
93
-
-
78751546212
-
Density, structure, and dynamics of water: the effect of van der Waals interactions
-
Wang J., Roman-Perez G., Soler J.M., Artacho E., Fernandez-Serra M.-V. Density, structure, and dynamics of water: the effect of van der Waals interactions. J. Chem. Phys. 2011, 134:024516/1-024516/10.
-
(2011)
J. Chem. Phys.
, vol.134
-
-
Wang, J.1
Roman-Perez, G.2
Soler, J.M.3
Artacho, E.4
Fernandez-Serra, M.-V.5
-
94
-
-
84862206724
-
Benchmark assessment of the accuracy of several van der Waals density functionals
-
Vydrov O.A., Van Voorhis T. Benchmark assessment of the accuracy of several van der Waals density functionals. J. Chem. Theory Comput. 2012, 8:1929-1934.
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1929-1934
-
-
Vydrov, O.A.1
Van Voorhis, T.2
-
95
-
-
11744364179
-
Theory for the interactions between closed shell systems
-
Rae A.I.M. Theory for the interactions between closed shell systems. Chem. Phys. Lett. 1973, 18:574-577.
-
(1973)
Chem. Phys. Lett.
, vol.18
, pp. 574-577
-
-
Rae, A.I.M.1
-
96
-
-
34547984717
-
Exchange energy between neon atoms
-
Conway A., Murrell J.N. Exchange energy between neon atoms. Mol. Phys. 1974, 27:873-878.
-
(1974)
Mol. Phys.
, vol.27
, pp. 873-878
-
-
Conway, A.1
Murrell, J.N.2
-
97
-
-
0010870376
-
Calculated long-range interactions and low-energy scattering of argon-hydrogen
-
Wagner A.F., Das G., Wahl A.C. Calculated long-range interactions and low-energy scattering of argon-hydrogen. J. Chem. Phys. 1974, 60:1885-1891.
-
(1974)
J. Chem. Phys.
, vol.60
, pp. 1885-1891
-
-
Wagner, A.F.1
Das, G.2
Wahl, A.C.3
-
98
-
-
0000657451
-
Simple but reliable method for the prediction of intermolecular potentials
-
Hepburn J., Scoles G., Penco R. Simple but reliable method for the prediction of intermolecular potentials. Chem. Phys. Lett. 1975, 36:451-456.
-
(1975)
Chem. Phys. Lett.
, vol.36
, pp. 451-456
-
-
Hepburn, J.1
Scoles, G.2
Penco, R.3
-
99
-
-
0001373611
-
Intermolecular forces in simple systems
-
Ahlrichs R., Penco R., Scoles G. Intermolecular forces in simple systems. Chem. Phys. 1977, 19:119-130.
-
(1977)
Chem. Phys.
, vol.19
, pp. 119-130
-
-
Ahlrichs, R.1
Penco, R.2
Scoles, G.3
-
100
-
-
72449139073
-
Density functional method including weak interactions: dispersion coefficients based on the local response approximation
-
Sato T., Nakai H. Density functional method including weak interactions: dispersion coefficients based on the local response approximation. J. Chem. Phys. 2009, 131:224104/1-224104/12.
-
(2009)
J. Chem. Phys.
, vol.131
-
-
Sato, T.1
Nakai, H.2
-
101
-
-
78650639222
-
Local response dispersion method. II. Generalized multicenter interactions
-
Sato T., Nakai H. Local response dispersion method. II. Generalized multicenter interactions. J. Chem. Phys. 2010, 133:194101/1-194101/9.
-
(2010)
J. Chem. Phys.
, vol.133
-
-
Sato, T.1
Nakai, H.2
-
102
-
-
36149011366
-
The influence of retardation on the London-van der Waals forces
-
Casimir H.B.G., Polder D. The influence of retardation on the London-van der Waals forces. Phys. Rev. 1948, 73:360-372.
-
(1948)
Phys. Rev.
, vol.73
, pp. 360-372
-
-
Casimir, H.B.G.1
Polder, D.2
-
103
-
-
33847723037
-
London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes
-
Gerber I.C., Angyan J.G. London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes. J. Chem. Phys. 2007, 126:044103/1-044103/14.
-
(2007)
J. Chem. Phys.
, vol.126
-
-
Gerber, I.C.1
Angyan, J.G.2
-
104
-
-
65249109838
-
Van der Waals interactions in density-functional theory: rare-gas diatomics
-
Kannemann F.O., Becke A.D. Van der Waals interactions in density-functional theory: rare-gas diatomics. J. Chem. Theory Comput. 2009, 5:719-727.
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 719-727
-
-
Kannemann, F.O.1
Becke, A.D.2
-
105
-
-
18144405035
-
The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking
-
Cerny J., Hobza P. The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking. Phys. Chem. Chem. Phys. 2005, 7:1624-1626.
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, pp. 1624-1626
-
-
Cerny, J.1
Hobza, P.2
-
106
-
-
33744470857
-
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
-
Jurecka P., Sponer J., Cerny J., Hobza P. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs. Phys. Chem. Chem. Phys. 2006, 8:1985-1993.
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 1985-1993
-
-
Jurecka, P.1
Sponer, J.2
Cerny, J.3
Hobza, P.4
-
107
-
-
84655171824
-
Fragmentation methods: a route to accurate calculations on large systems
-
Gordon M.S., Fedorov D.G., Pruitt S.R., Slipchenko L.V. Fragmentation methods: a route to accurate calculations on large systems. Chem. Rev. 2012, 112:632-672.
-
(2012)
Chem. Rev.
, vol.112
, pp. 632-672
-
-
Gordon, M.S.1
Fedorov, D.G.2
Pruitt, S.R.3
Slipchenko, L.V.4
-
108
-
-
0038391194
-
-
Stevens, Modeling the Hydrogen Bond, ACS Symposium Series, American Chemical Society
-
J.H. Jensen, P.N. Day, M.S. Gordon, H. Basch, D. Cohen, D.R. Garmer, M. Kraus, W.J. Stevens, Modeling the Hydrogen Bond, ACS Symposium Series, American Chemical Society, 1994, pp. 139-151.
-
(1994)
, pp. 139-151
-
-
Jensen, P.N.1
Day, M.S.2
Gordon, H.3
Basch, D.4
Cohen, D.R.5
Garmer, M.6
Kraus, W.J.7
-
109
-
-
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., Kairys V., Jensen J.H., Stevens W.J. The effective fragment potential method: a QM-based MM approach to modeling environmental effects in chemistry. J. Phys. Chem. A 2001, 105:293-307.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 293-307
-
-
Gordon, M.S.1
Freitag, M.A.2
Bandyopadhyay, P.3
Kairys, V.4
Jensen, J.H.5
Stevens, W.J.6
-
110
-
-
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. 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.4
-
111
-
-
0030734211
-
Toward a molecular orbital derived empirical potential for liquid simulations
-
Gao J. Toward a molecular orbital derived empirical potential for liquid simulations. J. Phys. Chem. B 1997, 101:657-663.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 657-663
-
-
Gao, J.1
-
112
-
-
0001035485
-
A molecular orbital derived polarization potential for liquid water
-
Gao J. A molecular orbital derived polarization potential for liquid water. J. Chem. Phys. 1998, 109:2346-2354.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 2346-2354
-
-
Gao, J.1
-
113
-
-
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
-
114
-
-
0001480137
-
Symmetry-adapted perturbation theory for the calculation of Hartree-Fock interaction energies
-
Mosynski R. Symmetry-adapted perturbation theory for the calculation of Hartree-Fock interaction energies. Mol. Phys. 1996, 88:741-758.
-
(1996)
Mol. Phys.
, vol.88
, pp. 741-758
-
-
Mosynski, R.1
-
115
-
-
0000138517
-
An effective fragment method for modeling solvent effects in quantum mechanical calculations
-
Day P.N., Jensen J.H., Gordon M.S., Webb S.P., Stevens W.J., Krauss M., Garmer D., Basch H., Cohen D. An effective fragment method for modeling solvent effects in quantum mechanical calculations. J. Chem. Phys. 1996, 105:1968-1986.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1968-1986
-
-
Day, P.N.1
Jensen, J.H.2
Gordon, M.S.3
Webb, S.P.4
Stevens, W.J.5
Krauss, M.6
Garmer, D.7
Basch, H.8
Cohen, D.9
-
116
-
-
34548786766
-
The effective fragment potential: a general method for predicting intermolecular interactions
-
Gordon M.S., Slipchenko L.V., Li H., Jensen J.H. The effective fragment potential: a general method for predicting intermolecular interactions. Annu. Rep. Comput. Chem. 2007, 3:177-193.
-
(2007)
Annu. Rep. Comput. Chem.
, vol.3
, pp. 177-193
-
-
Gordon, M.S.1
Slipchenko, L.V.2
Li, H.3
Jensen, J.H.4
-
117
-
-
0001475763
-
Distributed multipole analysis, or how to describe a molecular charge distribution
-
Stone A.J. Distributed multipole analysis, or how to describe a molecular charge distribution. Chem. Phys. Lett. 1981, 83:233-239.
-
(1981)
Chem. Phys. Lett.
, vol.83
, pp. 233-239
-
-
Stone, A.J.1
-
118
-
-
84947640036
-
Distributed multipole analysis, methods and applications
-
Stone A.J., Alderton M. Distributed multipole analysis, methods and applications. Mol. Phys. 1985, 56:1047-1064.
-
(1985)
Mol. Phys.
, vol.56
, pp. 1047-1064
-
-
Stone, A.J.1
Alderton, M.2
-
119
-
-
0000485819
-
An approximate formula for the intermolecular Pauli repulsion between closed shell molecules. II. Application to the effective fragment potential method
-
Jensen J.H., Gordon M.S. An approximate formula for the intermolecular Pauli repulsion between closed shell molecules. II. Application to the effective fragment potential method. J. Chem. Phys. 1998, 108:4772-4782.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4772-4782
-
-
Jensen, J.H.1
Gordon, M.S.2
-
120
-
-
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
-
121
-
-
34547555267
-
Charge transfer interaction in the effective fragment potential method
-
Li H., Gordon M.S. Charge transfer interaction in the effective fragment potential method. J. Chem. Phys. 2006, 124:214108/1-214108/16.
-
(2006)
J. Chem. Phys.
, vol.124
-
-
Li, H.1
Gordon, M.S.2
-
122
-
-
0000317636
-
Study of small water clusters using the effective fragment potential model
-
Merill G.N., Gordon M.S. Study of small water clusters using the effective fragment potential model. J. Chem. Phys. A 1998, 102:2650-2657.
-
(1998)
J. Chem. Phys. A
, vol.102
, pp. 2650-2657
-
-
Merill, G.N.1
Gordon, M.S.2
-
123
-
-
84961980734
-
Solvation of the Menshutkin reaction: a rigorous test of the effective fragment method
-
Webb S.P., Gordon M.S. Solvation of the Menshutkin reaction: a rigorous test of the effective fragment method. J. Chem. Phys. A 1999, 103:1265-1273.
-
(1999)
J. Chem. Phys. A
, vol.103
, pp. 1265-1273
-
-
Webb, S.P.1
Gordon, M.S.2
-
124
-
-
11444259221
-
Theoretical investigations of acetylcholine (ACh) and acetylthiocholine (ATCh) using ab initio and effective fragment potential methods
-
Song J., Gordon M.S., Deakyne C.A., Zheng W.J. Theoretical investigations of acetylcholine (ACh) and acetylthiocholine (ATCh) using ab initio and effective fragment potential methods. Chem. Phys. A 2004, 108:11419-11432.
-
(2004)
Chem. Phys. A
, vol.108
, pp. 11419-11432
-
-
Song, J.1
Gordon, M.S.2
Deakyne, C.A.3
Zheng, W.J.4
-
125
-
-
14844364281
-
Solvent effects on the SN2 reaction: application of the density functional theory-based effective fragment potential method
-
Adamovic I., Gordon M.S. Solvent effects on the SN2 reaction: application of the density functional theory-based effective fragment potential method. J. Chem. Phys. A 2005, 109:1629-1636.
-
(2005)
J. Chem. Phys. A
, vol.109
, pp. 1629-1636
-
-
Adamovic, I.1
Gordon, M.S.2
-
126
-
-
31544450262
-
Modeling styrene-styrene interactions
-
Adamovic I., Li H., Lamm M., Gordon M.S. Modeling styrene-styrene interactions. J. Chem. Phys. A 2006, 110:519-525.
-
(2006)
J. Chem. Phys. A
, vol.110
, pp. 519-525
-
-
Adamovic, I.1
Li, H.2
Lamm, M.3
Gordon, M.S.4
-
127
-
-
33748769762
-
Methanol-water mixtures: a microsolvation study using the effective fragment potential method
-
Adamovic I., Gordon M.S. Methanol-water mixtures: a microsolvation study using the effective fragment potential method. J. Chem. Phys. A 2006, 110:10267-10273.
-
(2006)
J. Chem. Phys. A
, vol.110
, pp. 10267-10273
-
-
Adamovic, I.1
Gordon, M.S.2
-
128
-
-
48849096571
-
An interpretation of the enhancement of the water dipole moment due to the presence of other water molecules
-
Kemp D.D., Gordon M.S. An interpretation of the enhancement of the water dipole moment due to the presence of other water molecules. J. Chem. Phys. A 2008, 112:4885-4894.
-
(2008)
J. Chem. Phys. A
, vol.112
, pp. 4885-4894
-
-
Kemp, D.D.1
Gordon, M.S.2
-
129
-
-
84961979191
-
Water and alanine: from Puddles(32) to Ponds(49)
-
Mullin J.M., Gordon M.S. Water and alanine: from Puddles(32) to Ponds(49). J. Chem. Phys. B 2009, 113:14413-14420.
-
(2009)
J. Chem. Phys. B
, vol.113
, pp. 14413-14420
-
-
Mullin, J.M.1
Gordon, M.S.2
-
130
-
-
84961983516
-
Alanine: then there was water
-
Mullin J.M., Gordon M.S. Alanine: then there was water. J. Chem. Phys. B 2009, 113:8657-8669.
-
(2009)
J. Chem. Phys. B
, vol.113
, pp. 8657-8669
-
-
Mullin, J.M.1
Gordon, M.S.2
-
131
-
-
79955848229
-
Solvent-induced shifts in electronic spectra of uracil
-
DeFusco A., Ivanic J., Schmidt M.W., Gordon M.S. Solvent-induced shifts in electronic spectra of uracil. J. Chem. Phys. A 2011, 115:4574-4582.
-
(2011)
J. Chem. Phys. A
, vol.115
, pp. 4574-4582
-
-
DeFusco, A.1
Ivanic, J.2
Schmidt, M.W.3
Gordon, M.S.4
-
132
-
-
84858021420
-
Intermolecular interactions in complex liquids: effective fragment potential investigation of water-tert-butanol mixtures
-
Hands M.D., Slipchenko L.V. Intermolecular interactions in complex liquids: effective fragment potential investigation of water-tert-butanol mixtures. J. Phys. Chem. B 2012, 116:2775-2786.
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 2775-2786
-
-
Hands, M.D.1
Slipchenko, L.V.2
-
133
-
-
84865074490
-
Accurate prediction of noncovalent interaction energies with the effective fragment potential method: comparison of energy components to symmetry-adapted perturbation theory for the S22 test set
-
Flick J.C., Kosenkov D., Hohenstein E.G., Sherrill D., Slipchenko L.V. Accurate prediction of noncovalent interaction energies with the effective fragment potential method: comparison of energy components to symmetry-adapted perturbation theory for the S22 test set. J. Chem. Theory Comput. 2012, 8:2835-2843.
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 2835-2843
-
-
Flick, J.C.1
Kosenkov, D.2
Hohenstein, E.G.3
Sherrill, D.4
Slipchenko, L.V.5
-
134
-
-
84961982200
-
Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization
-
Slipchenko L.V. Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization. J. Phys. Chem. A 2010, 114:8824-8830.
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 8824-8830
-
-
Slipchenko, L.V.1
-
135
-
-
33846588840
-
Electrostatic energy in the effective fragment potential (EFP) method: theory and application to benzene dimer
-
Splipchenko L.V., Gordon M.S. Electrostatic energy in the effective fragment potential (EFP) method: theory and application to benzene dimer. J. Comput. Chem. 2006, 28:276-292.
-
(2006)
J. Comput. Chem.
, vol.28
, pp. 276-292
-
-
Splipchenko, L.V.1
Gordon, M.S.2
-
136
-
-
79955851419
-
Benzene-pyridine interactions predicted by the effective fragment potential method
-
Smith Q.A., Slipchenko L.V., Gordon M.S. Benzene-pyridine interactions predicted by the effective fragment potential method. J. Phys. Chem. A 2011, 115:4598-4609.
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 4598-4609
-
-
Smith, Q.A.1
Slipchenko, L.V.2
Gordon, M.S.3
-
137
-
-
80054712735
-
Effective fragment potential method study of the interaction of DNA bases
-
Smith Q.A., Slipchenko L.V., Gordon M.S. Effective fragment potential method study of the interaction of DNA bases. J. Phys. Chem. A 2011, 115:11269-11276.
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 11269-11276
-
-
Smith, Q.A.1
Slipchenko, L.V.2
Gordon, M.S.3
-
138
-
-
84893169025
-
General atomic and molecular electronic structure system
-
Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A. General atomic and molecular electronic structure system. J. Comput. Chem. 1993, 14:1347-1363.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
139
-
-
85127021441
-
-
Elsevier, Amsterdam, The Netherlands
-
Gordon M.S., Schmidt M.W. Theory and Applications of Computational Chemistry, the First Forty Years 2005, Elsevier, Amsterdam, The Netherlands.
-
(2005)
Theory and Applications of Computational Chemistry, the First Forty Years
-
-
Gordon, M.S.1
Schmidt, M.W.2
-
140
-
-
0036887904
-
Efficient computer implementation of the renormalized coupled-cluster methods: the R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
-
Piecuch P., Kucharski S.A., Kowalski K., Musial M. Efficient computer implementation of the renormalized coupled-cluster methods: the R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches. Comput. Phys. Commun. 2002, 149:71-96.
-
(2002)
Comput. Phys. Commun.
, vol.149
, pp. 71-96
-
-
Piecuch, P.1
Kucharski, S.A.2
Kowalski, K.3
Musial, M.4
-
141
-
-
34247119795
-
Coupled cluster algorithms for networks of shared memory parallel processors
-
Bentz J.L., Olson R.M., Gordon M.S., Schmidt M.W., Kendall R.A. Coupled cluster algorithms for networks of shared memory parallel processors. Comput. Phys. Commun. 2007, 176:589-600.
-
(2007)
Comput. Phys. Commun.
, vol.176
, pp. 589-600
-
-
Bentz, J.L.1
Olson, R.M.2
Gordon, M.S.3
Schmidt, M.W.4
Kendall, R.A.5
-
142
-
-
36048978967
-
A novel approach to parallel coupled cluster calculations: combining distributed and shared memory techniques for modern cluster based systems
-
Olson R.M., Bentz J.L., Kendall R.A., Schmidt M.W., Gordon M.S. A novel approach to parallel coupled cluster calculations: combining distributed and shared memory techniques for modern cluster based systems. J. Comput. Theor. Chem. 2007, 3:1312-1328.
-
(2007)
J. Comput. Theor. Chem.
, vol.3
, pp. 1312-1328
-
-
Olson, R.M.1
Bentz, J.L.2
Kendall, R.A.3
Schmidt, M.W.4
Gordon, M.S.5
-
143
-
-
68249153515
-
Damping functions in the effective fragment potential method
-
Slipchenko L.V., Gordon M.S. Damping functions in the effective fragment potential method. Mol. Phys. 2009, 107:999-1016.
-
(2009)
Mol. Phys.
, vol.107
, pp. 999-1016
-
-
Slipchenko, L.V.1
Gordon, M.S.2
-
144
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 1988, 38:3098-3100.
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
145
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 38:785-789.
-
(1988)
Phys. Rev. B
, vol.38
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
146
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
147
-
-
33751157732
-
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
-
Stephens P.J., Devlin F.J., Chabalowski C.F., Frisch M.J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 1994, 98:11623-11627.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
148
-
-
0344718335
-
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
-
Becke A.D. Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals. J. Chem. Phys. 1997, 107:8554-8560.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 8554-8560
-
-
Becke, A.D.1
-
150
-
-
0242593713
-
Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids
-
Tao J., Perdew J.P., Staroverov V.N., Scuseria G.E. Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. Phys. Rev. Lett. 2003, 91:146401/1-146401/4.
-
(2003)
Phys. Rev. Lett.
, vol.91
-
-
Tao, J.1
Perdew, J.P.2
Staroverov, V.N.3
Scuseria, G.E.4
-
151
-
-
58149263328
-
Implementation and performance of DFT-D with respect to basis set and functional for study of dispersion interactions in nanoscale aromatic hydrocarbons
-
Peverati R., Baldridge K.K. Implementation and performance of DFT-D with respect to basis set and functional for study of dispersion interactions in nanoscale aromatic hydrocarbons. J. Chem. Theory Comput. 2008, 4:2030-2048.
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 2030-2048
-
-
Peverati, R.1
Baldridge, K.K.2
-
152
-
-
55849117399
-
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
-
Chai J.-D., Head-Gordon M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys. Chem. Chem. Phys. 2008, 10:6615-6620.
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 6615-6620
-
-
Chai, J.-D.1
Head-Gordon, M.2
-
153
-
-
84947139439
-
Quadrature schemes for integrals of density-functional theory
-
Murray C.W., Handy N.C., Laming G.J. Quadrature schemes for integrals of density-functional theory. Mol. Phys. 1993, 78:997-1014.
-
(1993)
Mol. Phys.
, vol.78
, pp. 997-1014
-
-
Murray, C.W.1
Handy, N.C.2
Laming, G.J.3
-
154
-
-
0001542106
-
A quadrature formula for the sphere of the 131st algebraic order of accuracy
-
Lebedev V.I., Laikov D.N. A quadrature formula for the sphere of the 131st algebraic order of accuracy. Dokl. Math. 1999, 59:447-481.
-
(1999)
Dokl. Math.
, vol.59
, pp. 447-481
-
-
Lebedev, V.I.1
Laikov, D.N.2
-
155
-
-
0036803402
-
A density functional study of van der Waals interactions
-
Kamiya M., Tsuneda T., Hirao K. A density functional study of van der Waals interactions. J. Chem. Phys. 2002, 117:6010-6015.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 6010-6015
-
-
Kamiya, M.1
Tsuneda, T.2
Hirao, K.3
-
156
-
-
23344448483
-
Van der Waals interactions studied by density functional theory
-
Sato T., Tsuneda T., Hirao K. Van der Waals interactions studied by density functional theory. Mol. Phys. 2005, 103:1151-1164.
-
(2005)
Mol. Phys.
, vol.103
, pp. 1151-1164
-
-
Sato, T.1
Tsuneda, T.2
Hirao, K.3
-
157
-
-
84862206724
-
Benchmark assessment of the accuracy of several van der Waals density functionals
-
Vydrov O.A., Voorhis T.V. Benchmark assessment of the accuracy of several van der Waals density functionals. J. Chem. Theory Comput. 2012, 8:1929-1934.
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1929-1934
-
-
Vydrov, O.A.1
Voorhis, T.V.2
-
158
-
-
84864754087
-
A reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion
-
Marianski M., Dannenberg J.J. A reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion. J. Phys. Chem. A 2012, 116:8100-8105.
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 8100-8105
-
-
Marianski, M.1
Dannenberg, J.J.2
-
159
-
-
47049129208
-
Assessment of the accuracy of density functionals for the prediction of the relative energies and geometries of low-lying isomers of water hexamers
-
Dahlke E.E., Olson R.M., Leverentz H.R., Truhlar D.G. Assessment of the accuracy of density functionals for the prediction of the relative energies and geometries of low-lying isomers of water hexamers. J. Phys. Chem. A 2008, 112:3976-3984.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 3976-3984
-
-
Dahlke, E.E.1
Olson, R.M.2
Leverentz, H.R.3
Truhlar, D.G.4
-
160
-
-
56849120545
-
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
-
Santra B., Michaelides A., Fuchs M., Tkatchenko A., Filippi C., Scheffler M. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions. J. Chem. Phys. 2008, 129:194111/1-194111/14.
-
(2008)
J. Chem. Phys.
, vol.129
-
-
Santra, B.1
Michaelides, A.2
Fuchs, M.3
Tkatchenko, A.4
Filippi, C.5
Scheffler, M.6
-
161
-
-
67649283311
-
Improvement in hydrogen bond description using van der Waals-corrected DFT: the case of small water clusters
-
Silvestrelli P.L. Improvement in hydrogen bond description using van der Waals-corrected DFT: the case of small water clusters. Chem. Phys. Lett. 2009, 475:285-288.
-
(2009)
Chem. Phys. Lett.
, vol.475
, pp. 285-288
-
-
Silvestrelli, P.L.1
-
162
-
-
79951838207
-
Inter- and intramolecular dispersion interactions
-
Swart M., Sola M., Bickelhaupt M.F. Inter- and intramolecular dispersion interactions. J. Comput. Chem. 2011, 32:1117-1127.
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 1117-1127
-
-
Swart, M.1
Sola, M.2
Bickelhaupt, M.F.3
-
163
-
-
64849103650
-
CCSD(T) complete basis set limit relative energies for low-lying water hexamer structures
-
Bates D., Tschumper G.S. CCSD(T) complete basis set limit relative energies for low-lying water hexamer structures. J. Phys. Chem. A 2009, 113:3555-3559.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 3555-3559
-
-
Bates, D.1
Tschumper, G.S.2
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