-
1
-
-
0025878347
-
Pi-pi interactions: The geometry and energetics of phenylalanine- phenylalanine interactions in proteins
-
Hunter, C. A.; Singh, J.; Thornton, J. M. Pi-pi interactions: the geometry and energetics of phenylalanine-phenylalanine interactions in proteins J. Mol. Biol. 1991, 218, 837-846
-
(1991)
J. Mol. Biol.
, vol.218
, pp. 837-846
-
-
Hunter, C.A.1
Singh, J.2
Thornton, J.M.3
-
2
-
-
0026511652
-
Contribution of hydration and non-covalent interactions to the heat capacity effect on protein unfolding
-
Privalov, P. L.; Makhatadze, G. I. Contribution of hydration and non-covalent interactions to the heat capacity effect on protein unfolding J. Mol. Biol. 1992, 224, 715-723
-
(1992)
J. Mol. Biol.
, vol.224
, pp. 715-723
-
-
Privalov, P.L.1
Makhatadze, G.I.2
-
3
-
-
0001894947
-
Meldola lecture. The role of aromatic interactions in molecular recognition
-
Hunter, C. A. Meldola lecture. The role of aromatic interactions in molecular recognition Chem. Soc. Rev. 1994, 23, 101-109
-
(1994)
Chem. Soc. Rev.
, vol.23
, pp. 101-109
-
-
Hunter, C.A.1
-
4
-
-
34250847575
-
Investigations on C-H.pi interactions in RNA binding proteins
-
Anbarasu, A.; Anand, S.; Babu, M. M.; Sethumadhavan, R. Investigations on C-H...pi interactions in RNA binding proteins Int. J. Biol. Macromol. 2007, 41, 251-259
-
(2007)
Int. J. Biol. Macromol.
, vol.41
, pp. 251-259
-
-
Anbarasu, A.1
Anand, S.2
Babu, M.M.3
Sethumadhavan, R.4
-
5
-
-
34547316314
-
Self-assembled peptide nanostructures: The design of molecular building blocks and their technological utilization
-
Gazit, E. Self-assembled peptide nanostructures: the design of molecular building blocks and their technological utilization Chem. Soc. Rev. 2007, 36, 1263-1269
-
(2007)
Chem. Soc. Rev.
, vol.36
, pp. 1263-1269
-
-
Gazit, E.1
-
6
-
-
56749154419
-
Double-helical → ladder structural transition in the B-DNA is induced by a loss of dispersion energy
-
Černý, J.i.; Kabeláč, M.; Hobza, P. Double-helical → ladder structural transition in the B-DNA is induced by a loss of dispersion energy J. Am. Chem. Soc. 2008, 130, 16055-16059
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 16055-16059
-
-
Černý, J.I.1
Kabeláč, M.2
Hobza, P.3
-
7
-
-
78651370627
-
Assessment of the performance of DFT and DFT-D methods for describing distance dependence of hydrogen-bonded interactions
-
Thanthiriwatte, K. S.; Hohenstein, E. G.; Burns, L. A.; Sherrill, C. D. Assessment of the performance of DFT and DFT-D methods for describing distance dependence of hydrogen-bonded interactions J. Chem. Theory Comput. 2010, 7, 88-96
-
(2010)
J. Chem. Theory Comput.
, vol.7
, pp. 88-96
-
-
Thanthiriwatte, K.S.1
Hohenstein, E.G.2
Burns, L.A.3
Sherrill, C.D.4
-
8
-
-
34548243709
-
Extending the power of quantum chemistry to large systems with the fragment molecular orbital method
-
Fedorov, D. G.; Kitaura, K. Extending the power of quantum chemistry to large systems with the fragment molecular orbital method J. Phys. Chem. A 2007, 111, 6904-6914
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 6904-6914
-
-
Fedorov, D.G.1
Kitaura, K.2
-
10
-
-
20844451510
-
Approximate ab initio energies by systematic molecular fragmentation
-
Deev, V.; Collins, M. A. Approximate ab initio energies by systematic molecular fragmentation J. Chem. Phys. 2005, 122, 154102-154112
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 154102-154112
-
-
Deev, V.1
Collins, M.A.2
-
11
-
-
0011621942
-
Direct calculation of electron density in density-functional theory
-
Yang, W. Direct calculation of electron density in density-functional theory Phys. Rev. Lett. 1991, 66, 1438
-
(1991)
Phys. Rev. Lett.
, vol.66
, pp. 1438
-
-
Yang, W.1
-
12
-
-
0344493816
-
New advance in computational chemistry: Full quantum mechanical ab initio computation of streptavidin-biotin interaction energy
-
Zhang, D. W.; Xiang, Y.; Zhang, J. Z. H. New advance in computational chemistry: Full quantum mechanical ab initio computation of streptavidin-biotin interaction energy J. Phys. Chem. B 2003, 107, 12039-12041
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 12039-12041
-
-
Zhang, D.W.1
Xiang, Y.2
Zhang, J.Z.H.3
-
13
-
-
66449120571
-
-
Lipkowitz, K. B. Cundari, T. A. Jon Wiley & Sons: NJ
-
Tschumper, G. S. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Cundari, T. A., Eds.; Jon Wiley & Sons: NJ, 2009; p 39.
-
(2009)
Reviews in Computational Chemistry
, pp. 39
-
-
Tschumper, G.S.1
-
14
-
-
36649021120
-
Design of a next generation force field: The X-POL potential
-
Xie, W.; Gao, J. Design of a next generation force field: The X-POL potential J. Chem. Theory Comput. 2007, 3, 1890-1900
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 1890-1900
-
-
Xie, W.1
Gao, J.2
-
15
-
-
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
-
16
-
-
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
-
17
-
-
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
-
18
-
-
34548786766
-
The effective fragment potential: A general method for predicting intermolecular forces
-
Gordon, M. S.; Slipchenko, L. V.; Li, H.; Jensen, J. H. The effective fragment potential: A general method for predicting intermolecular forces 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
-
19
-
-
78649830841
-
Noncovalent interactions in extended systems described by the effective fragment potential method: Theory and application to nucleobase oligomers
-
Ghosh, D.; Kosenkov, D.; Vanovschi, V.; Williams, C. F.; Herbert, J. M.; Gordon, M. S.; Schmidt, M. W.; Slipchenko, L. V.; Krylov, A. I. Noncovalent interactions in extended systems described by the effective fragment potential method: Theory and application to nucleobase oligomers J. Phys. Chem. A 2010, 114, 12739-12754
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 12739-12754
-
-
Ghosh, D.1
Kosenkov, D.2
Vanovschi, V.3
Williams, C.F.4
Herbert, J.M.5
Gordon, M.S.6
Schmidt, M.W.7
Slipchenko, L.V.8
Krylov, A.I.9
-
20
-
-
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
-
21
-
-
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
-
22
-
-
79955851419
-
Benzene-pyridine interactions predicted by the effective fragment potential method
-
Smith, Q. A.; Gordon, M. S.; Slipchenko, L. V. 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
Gordon, M.S.2
Slipchenko, L.V.3
-
23
-
-
31544450262
-
Modeling styrene-styrene interactions
-
Adamovic, I.; Li, H.; Lamm, M. H.; Gordon, M. S. Modeling styrene-styrene interactions J. Phys. Chem. A 2006, 110, 519-525
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 519-525
-
-
Adamovic, I.1
Li, H.2
Lamm, M.H.3
Gordon, M.S.4
-
24
-
-
80054712735
-
Effective fragment potential study of the interaction of DNA bases
-
Smith, Q. A.; Gordon, M. S.; Slipchenko, L. V. Effective fragment potential 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
Gordon, M.S.2
Slipchenko, L.V.3
-
25
-
-
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
-
26
-
-
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. Phys. Chem. A 2006, 110, 10267-10273
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 10267-10273
-
-
Adamovic, I.1
Gordon, M.S.2
-
27
-
-
84961983516
-
Alanine: Then there was water
-
Mullin, J. M.; Gordon, M. S. Alanine: Then there was water J. Phys. Chem. A 2009, 113, 8657-8669
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 8657-8669
-
-
Mullin, J.M.1
Gordon, M.S.2
-
28
-
-
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. Phys. Chem. A 2009, 113, 14413-14420
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 14413-14420
-
-
Mullin, J.M.1
Gordon, M.S.2
-
29
-
-
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
-
Jurečka, P.; Šponer, J.; Černý, 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
-
-
Jurečka, P.1
Šponer, J.2
Černý, J.3
Hobza, P.4
-
30
-
-
0006244148
-
A fifth-order perturbation comparison of electron correlation theories
-
Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A fifth-order perturbation comparison of electron correlation theories Chem. Phys. Lett. 1989, 157, 479-483
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479-483
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
31
-
-
77951119829
-
Basis set consistent revision of the S22 test set of noncovalent interaction energies
-
Takatani, T.; Hohenstein, E. G.; Malagoli, M.; Marshall, M. S.; Sherrill, C. D. Basis set consistent revision of the S22 test set of noncovalent interaction energies J. Chem. Phys. 2010, 132, 144104
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 144104
-
-
Takatani, T.1
Hohenstein, E.G.2
Malagoli, M.3
Marshall, M.S.4
Sherrill, C.D.5
-
32
-
-
77955949129
-
Improved interaction energy benchmarks for dimers of biological relevance
-
Podeszwa, R.; Patkowski, K.; Szalewicz, K. Improved interaction energy benchmarks for dimers of biological relevance Phys. Chem. Chem. Phys. 2010, 12, 5974-5979
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 5974-5979
-
-
Podeszwa, R.1
Patkowski, K.2
Szalewicz, K.3
-
33
-
-
80051662513
-
S66: A well-balanced database of benchmark interaction energies relevant to biomolecular structures
-
Řezáč, J.; Riley, K. E.; Hobza, P. S66: A well-balanced database of benchmark interaction energies relevant to biomolecular structures J. Chem. Theory Comput. 2011, 7, 2427-2438
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 2427-2438
-
-
Řezáč, J.1
Riley, K.E.2
Hobza, P.3
-
34
-
-
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
-
35
-
-
77954572228
-
Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory
-
Hohenstein, E. G.; Sherrill, C. D. Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory J. Chem. Phys. 2010, 133, 014101
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 014101
-
-
Hohenstein, E.G.1
Sherrill, C.D.2
-
36
-
-
0037961695
-
Density functional theory based effective fragment potential method
-
Adamovic, I.; Freitag, M. A.; Gordon, M. S. Density functional theory based effective fragment potential method J. Chem. Phys. 2003, 118, 6725-6732
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 6725-6732
-
-
Adamovic, I.1
Freitag, M.A.2
Gordon, M.S.3
-
37
-
-
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 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
Jensen, J.H.4
Kairys, V.5
Stevens, W.J.6
-
38
-
-
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
-
39
-
-
67651024481
-
Accurate methods for large molecular systems
-
Gordon, M. S.; Mullin, J. M.; Pruitt, S. R.; Roskop, L. B.; Slipchenko, L. V.; Boatz, J. A. Accurate methods for large molecular systems J. Phys. Chem. B 2009, 113, 9646-9663
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 9646-9663
-
-
Gordon, M.S.1
Mullin, J.M.2
Pruitt, S.R.3
Roskop, L.B.4
Slipchenko, L.V.5
Boatz, J.A.6
-
40
-
-
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
-
42
-
-
0347170005
-
Self-consistent molecular-orbital methods. 12. Further extensions of Gaussian-type basis sets for use in molecular-orbital studies of organic-molecules
-
Hehre, W. J.; Ditchfield, R.; Pople, J. A. Self-consistent molecular-orbital methods. 12. Further extensions of Gaussian-type basis sets for use in molecular-orbital studies of organic-molecules J. Chem. Phys. 1972, 56, 2257
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
43
-
-
33748545144
-
Influence of polarization functions on molecular-orbital hydrogenation energies
-
Hariharan, P. C.; Pople, J. A. Influence of polarization functions on molecular-orbital hydrogenation energies Theor. Chim. Acta 1973, 28, 213-222
-
(1973)
Theor. Chim. Acta
, vol.28
, pp. 213-222
-
-
Hariharan, P.C.1
Pople, J.A.2
-
44
-
-
84986468715
-
Efficient diffuse function-augmented basis-sets for anion calculations. 3. The 3-21+G basis set for 1st-row elements, Li-F
-
Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. Efficient diffuse function-augmented basis-sets for anion calculations. 3. The 3-21+G basis set for 1st-row elements, Li-F J. Comput. Chem. 1983, 4, 294-301
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 294-301
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schleyer, P.V.4
-
45
-
-
26844534384
-
Self-consistent molecular-orbital methods. 20. Basis set for correlated wave-functions
-
Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self-consistent molecular-orbital methods. 20. Basis set for correlated wave-functions J. Chem. Phys. 1980, 72, 650-654
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650-654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
46
-
-
36549091139
-
Self-consistent molecular-orbital methods. 25. Supplementary functions for Gaussian-basis sets
-
Frisch, M. J.; Pople, J. A.; Binkley, J. S. Self-consistent molecular-orbital methods. 25. Supplementary functions for Gaussian-basis sets J. Chem. Phys. 1984, 80, 3265-3269
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265-3269
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
47
-
-
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
-
49
-
-
80855159119
-
PSI4: An open-source ab initio electronic structure program
-
Turney, J. M.; Simmonett, A. C.; Parrish, R. M.; Hohenstein, E. G.; Evangelista, F.; Fermann, J. T.; Mintz, B. J.; Burns, L. A.; Wilke, J. J.; Abrams, M. L.; Russ, N. J.; Leininger, M. L.; Janssen, C. L.; Seidl, E. T.; Allen, W. D.; Schaefer, H. F.; King, R. A.; Valeev, E. F.; Sherrill, C. D.; Crawford, T. D. PSI4: An open-source ab initio electronic structure program WIREs Comput. Mol. Sci. 2012, 2, 556-565
-
(2012)
WIREs Comput. Mol. Sci.
, vol.2
, pp. 556-565
-
-
Turney, J.M.1
Simmonett, A.C.2
Parrish, R.M.3
Hohenstein, E.G.4
Evangelista, F.5
Fermann, J.T.6
Mintz, B.J.7
Burns, L.A.8
Wilke, J.J.9
Abrams, M.L.10
Russ, N.J.11
Leininger, M.L.12
Janssen, C.L.13
Seidl, E.T.14
Allen, W.D.15
Schaefer, H.F.16
King, R.A.17
Valeev, E.F.18
Sherrill, C.D.19
Crawford, T.D.20
more..
-
50
-
-
77955578570
-
Comparative study of selected wave function and density functional methods for noncovalent interaction energy calculations using the extended S22 data set
-
Gráfová, L.; Pitoňák, M.; Řezáč, J.; Hobza, P. Comparative study of selected wave function and density functional methods for noncovalent interaction energy calculations using the extended S22 data set J. Chem. Theory Comput. 2010, 6, 2365-2376
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 2365-2376
-
-
Gráfová, L.1
Pitoňák, M.2
Řezá č, J.3
Hobza, P.4
-
51
-
-
6944251055
-
Note on an approximation treatment for many-electron Systems
-
Mòller, C.; Plesset, M. S. Note on an approximation treatment for many-electron Systems Phys. Rev. 1934, 46, 618-622
-
(1934)
Phys. Rev.
, vol.46
, pp. 618-622
-
-
Mòller, C.1
Plesset, M.S.2
-
52
-
-
33746614482
-
Gaussian-basis sets for use in correlated molecular calculations. 1. The atoms boron through neon and hydrogen
-
Dunning, T. H. Gaussian-basis sets for use in correlated molecular calculations. 1. 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
-
53
-
-
36449006587
-
Gaussian-basis sets for use in correlated molecular calculations. 5. Core-valence basis-sets for boron through neon
-
Woon, D. E.; Dunning, T. H. Gaussian-basis sets for use in correlated molecular calculations. 5. 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
-
54
-
-
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. J.; 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.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
55
-
-
84885102778
-
Advances in electronic structure theory: GAMESS a decade later
-
Dykstra, C. E. Frenking, G. Kim, K. S. Scuseria, G. E. Elsevier: New York, Chapter 41
-
Gordon, M. S.; Schmidt, M. W. Advances in electronic structure theory: GAMESS a decade later. In Theory and Applications of Computational Chemistry; Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier: New York, 2005; Chapter 41.
-
(2005)
Theory and Applications of Computational Chemistry
-
-
Gordon, M.S.1
Schmidt, M.W.2
-
56
-
-
0001414996
-
Q-chem 2.0: A high-performance ab initio electronic structure program package
-
Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y. H.; Besley, N. A.; Maslen, P. E.; Dombroski, J. P.; Daschel, H.; Zhang, W. M.; Korambath, P. P.; Baker, J.; Byrd, E. F. C.; Van Voorhis, T.; Oumi, M.; Hirata, S.; Hsu, C. P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; Pople, J. A. Q-chem 2.0: A high-performance ab initio electronic structure program package J. Comput. Chem. 2000, 21, 1532-1548
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1532-1548
-
-
Kong, J.1
White, C.A.2
Krylov, A.I.3
Sherrill, D.4
Adamson, R.D.5
Furlani, T.R.6
Lee, M.S.7
Lee, A.M.8
Gwaltney, S.R.9
Adams, T.R.10
Ochsenfeld, C.11
Gilbert, A.T.B.12
Kedziora, G.S.13
Rassolov, V.A.14
Maurice, D.R.15
Nair, N.16
Shao, Y.H.17
Besley, N.A.18
Maslen, P.E.19
Dombroski, J.P.20
Daschel, H.21
Zhang, W.M.22
Korambath, P.P.23
Baker, J.24
Byrd, E.F.C.25
Van Voorhis, T.26
Oumi, M.27
Hirata, S.28
Hsu, C.P.29
Ishikawa, N.30
Florian, J.31
Warshel, A.32
Johnson, B.G.33
Gill, P.M.W.34
Head-Gordon, M.35
Pople, J.A.36
more..
-
57
-
-
33746563448
-
Advances in methods and algorithms in a modern quantum chemistry program package
-
Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; DiStasio, R. A.; Lochan, R. C.; Wang, T.; Beran, G. J. O.; Besley, N. A.; Herbert, J. M.; Lin, C. Y.; Van Voorhis, T.; Chien, S. H.; Sodt, A.; Steele, R. P.; Rassolov, V. A.; Maslen, P. E.; Korambath, P. P.; Adamson, R. D.; Austin, B.; Baker, J.; Byrd, E. F. C.; Dachsel, H.; Doerksen, R. J.; Dreuw, A.; Dunietz, B. D.; Dutoi, A. D.; Furlani, T. R.; Gwaltney, S. R.; Heyden, A.; Hirata, S.; Hsu, C. P.; Kedziora, G.; Khalliulin, R. Z.; Klunzinger, P.; Lee, A. M.; Lee, M. S.; Liang, W.; Lotan, I.; Nair, N.; Peters, B.; Proynov, E. I.; Pieniazek, P. A.; Rhee, Y. M.; Ritchie, J.; Rosta, E.; Sherrill, C. D.; Simmonett, A. C.; Subotnik, J. E.; Woodcock, H. L.; Zhang, W.; Bell, A. T.; Chakraborty, A. K.; Chipman, D. M.; Keil, F. J.; Warshel, A.; Hehre, W. J.; Schaefer, H. F.; Kong, J.; Krylov, A. I.; Gill, P. M. W.; Head-Gordon, M. Advances in methods and algorithms in a modern quantum chemistry program package Phys. Chem. Chem. Phys. 2006, 8, 3172-3191
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 3172-3191
-
-
Shao, Y.1
Molnar, L.F.2
Jung, Y.3
Kussmann, J.4
Ochsenfeld, C.5
Brown, S.T.6
Gilbert, A.T.B.7
Slipchenko, L.V.8
Levchenko, S.V.9
O'Neill, D.P.10
Distasio, R.A.11
Lochan, R.C.12
Wang, T.13
Beran, G.J.O.14
Besley, N.A.15
Herbert, J.M.16
Lin, C.Y.17
Van Voorhis, T.18
Chien, S.H.19
Sodt, A.20
Steele, R.P.21
Rassolov, V.A.22
Maslen, P.E.23
Korambath, P.P.24
Adamson, R.D.25
Austin, B.26
Baker, J.27
Byrd, E.F.C.28
Dachsel, H.29
Doerksen, R.J.30
Dreuw, A.31
Dunietz, B.D.32
Dutoi, A.D.33
Furlani, T.R.34
Gwaltney, S.R.35
Heyden, A.36
Hirata, S.37
Hsu, C.P.38
Kedziora, G.39
Khalliulin, R.Z.40
Klunzinger, P.41
Lee, A.M.42
Lee, M.S.43
Liang, W.44
Lotan, I.45
Nair, N.46
Peters, B.47
Proynov, E.I.48
Pieniazek, P.A.49
Rhee, Y.M.50
Ritchie, J.51
Rosta, E.52
Sherrill, C.D.53
Simmonett, A.C.54
Subotnik, J.E.55
Woodcock, H.L.56
Zhang, W.57
Bell, A.T.58
Chakraborty, A.K.59
Chipman, D.M.60
Keil, F.J.61
Warshel, A.62
Hehre, W.J.63
Schaefer, H.F.64
Kong, J.65
Krylov, A.I.66
Gill, P.M.W.67
Head-Gordon, M.68
more..
-
58
-
-
33947226859
-
On the T-shaped structures of the benzene dimer
-
DiStasio, R. A., Jr.; von Helden, G.; Steele, R. P.; Head-Gordon, M. On the T-shaped structures of the benzene dimer Chem. Phys. Lett. 2007, 437, 277-283
-
(2007)
Chem. Phys. Lett.
, vol.437
, pp. 277-283
-
-
Distasio Jr., R.A.1
Von Helden, G.2
Steele, R.P.3
Head-Gordon, M.4
-
59
-
-
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
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
60
-
-
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
-
61
-
-
79952079266
-
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
-
Burns, L. A.; Vazquez-Mayagoitia, A.; Sumpter, B. G.; Sherrill, C. D. Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals J. Chem. Phys. 2011, 134, 084107
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 084107
-
-
Burns, L.A.1
Vazquez-Mayagoitia, A.2
Sumpter, B.G.3
Sherrill, C.D.4
-
62
-
-
82955229521
-
Benchmarking density functional methods against the S66 and S66 8 datasets for non-covalent interactions
-
Goerigk, L.; Kruse, H.; Grimme, S. Benchmarking density functional methods against the S66 and S66 8 datasets for non-covalent interactions ChemPhysChem 2011, 12, 3421-3433
-
(2011)
ChemPhysChem
, vol.12
, pp. 3421-3433
-
-
Goerigk, L.1
Kruse, H.2
Grimme, S.3
-
63
-
-
35948946987
-
Extension of the self-consistent-charge density-functional tight-binding method: Third-order expansion of the density functional theory total energy and introduction of a modified effective Coulomb interaction
-
Yang, Yu, H.; York, D.; Cui, Q.; Elstner, M. Extension of the self-consistent-charge density-functional tight-binding method: Third-order expansion of the density functional theory total energy and introduction of a modified effective Coulomb interaction J. Phys. Chem. A 2007, 111, 10861-10873
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 10861-10873
-
-
Yang, Y.H.1
York, D.2
Cui, Q.3
Elstner, M.4
-
64
-
-
78651286289
-
Third-generation hydrogen-bonding corrections for Ssemiempirical QM methods and force fields
-
Korth, M. Third-generation hydrogen-bonding corrections for Ssemiempirical QM methods and force fields J. Chem. Theory Comput. 2010, 6, 3808-3816
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 3808-3816
-
-
Korth, M.1
-
65
-
-
84855668199
-
Advanced corrections of hydrogen bonding and dispersion for semiempirical quantum mechanical methods
-
Řezáč, J.; Hobza, P. Advanced corrections of hydrogen bonding and dispersion for semiempirical quantum mechanical methods J. Chem. Theory Comput. 2011, 8, 141-151
-
(2011)
J. Chem. Theory Comput.
, vol.8
, pp. 141-151
-
-
Řezáč, J.1
Hobza, P.2
-
66
-
-
43049141516
-
The M06 suite of density functionals for main group thermochemistry, kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06 functionals and twelve other functionals
-
Zhao, Y.; Truhlar, D. G. The M06 suite of density functionals for main group thermochemistry, kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06 functionals and twelve 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
-
67
-
-
58149235202
-
Assessment of the performance of the M05-2X and M06-2X exchange-correlation functionals for noncovalent interactions in biomolecules
-
Sherrill, C. D.; Hohenstein, E. G.; Chill, S. T. Assessment of the performance of the M05-2X and M06-2X exchange-correlation functionals for noncovalent interactions in biomolecules J. Chem. Theory Comput. 2008, 4, 1996-2000
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1996-2000
-
-
Sherrill, C.D.1
Hohenstein, E.G.2
Chill, S.T.3
-
68
-
-
41549128916
-
Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy
-
Takatani, T.; Hohenstein, E. G.; Sherrill, C. D. Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy J. Chem. Phys. 2008, 128, 124111
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 124111
-
-
Takatani, T.1
Hohenstein, E.G.2
Sherrill, C.D.3
-
69
-
-
0038617502
-
Improved second-order Moller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
-
Grimme, S. Improved second-order Moller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies J. Chem. Phys. 2003, 118, 9095-9102
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 9095-9102
-
-
Grimme, S.1
-
70
-
-
66149156829
-
Hydrogen bonding and π-stacking: How reliable are force fields? A critical evaluation of force field descriptions of nonbonded interactions
-
Paton, R. S.; Goodman, J. M. Hydrogen bonding and π-stacking: How reliable are force fields? A critical evaluation of force field descriptions of nonbonded interactions J. Chem. Inf. Model. 2009, 49, 944-955
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 944-955
-
-
Paton, R.S.1
Goodman, J.M.2
-
71
-
-
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
-
72
-
-
64649094203
-
Charge-transfer in symmetry-adapted perturbation theory
-
Stone, A. J.; Misquitta, A. J. Charge-transfer in symmetry-adapted perturbation theory Chem. Phys. Lett. 2009, 473, 201-205
-
(2009)
Chem. Phys. Lett.
, vol.473
, pp. 201-205
-
-
Stone, A.J.1
Misquitta, A.J.2
-
73
-
-
80052095971
-
Origin of the surprising enhancement of electrostatic energies by electron-donating substituents in substituted sandwich benzene dimers
-
Hohenstein, E. G.; Duan, J.; Sherrill, C. D. Origin of the surprising enhancement of electrostatic energies by electron-donating substituents in substituted sandwich benzene dimers J. Am. Chem. Soc. 2011, 133, 13244-13247
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 13244-13247
-
-
Hohenstein, E.G.1
Duan, J.2
Sherrill, C.D.3
|