SCOPUS 정보 검색 플랫폼

Volumn 136, Issue 7, 2012, Pages

Communication: Variational many-body expansion: Accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method

(2) Gao, Jiali a Wang, Yingjie a

a UNIVERSITY OF MINNESOTA (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DELOCALIZATION; DENSITY FUNCTIONALS; DISPERSION INTERACTION; ENERGY DECOMPOSITION ANALYSIS; EXPANSION METHODS; FRAGMENT MOLECULAR ORBITAL; HARTREE-FOCK; HARTREE-FOCK THEORY; ITERATIVE UPDATE; MANY-BODY; MANY-BODY EXPANSION; MOLECULAR DYNAMICS SIMULATIONS; MONOMERIC SYSTEMS; MUTUAL POLARIZATION; POLARIZATION METHOD; SECOND ORDERS; SINGLE-POINT ENERGY; WATER HEXAMERS;

BINDING ENERGY; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; IONIC CONDUCTION; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; MONOMERS; OPTIMIZATION; WAVE FUNCTIONS;

DIMERS;

WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DIMERIZATION; ELECTRON; MOLECULAR DYNAMICS; PROCEDURES;

DIMERIZATION; ELECTRONS; METHODS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; WATER;

EID: 84862284563 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3688232 Document Type: Article

Times cited : (35)

References (48)

1
- 0008085184
- H. Stoll and H. Preuss, Theor. Chem. Acc. 46, 11 (1977).
- (1977) Theor. Chem. Acc. , vol.46 , pp. 11
- Stoll, H.¹ Preuss, H.²

2
- 0039891569
- 10.1002/SERIES2007
- R. K. Nesbet, Adv. Chem. Phys. 14, 1 (1969). 10.1002/SERIES2007
- (1969) Adv. Chem. Phys. , vol.14 , pp. 1
- Nesbet, R.K.¹

3
- 79551651556
- 10.1063/1.3522881
- R. A. Mata and H. Stoll, J. Chem. Phys. 134, 034122 (2011). 10.1063/1.3522881
- (2011) J. Chem. Phys. , vol.134 , pp. 034122
- Mata, R.A.¹ Stoll, H.²

4
- 77952356226
- 10.1063/1.3394017
- J. Friedrich, D. P. Tew, W. Klopper, and M. Dolg, J. Chem. Phys. 132, 164114 (2010). 10.1063/1.3394017
- (2010) J. Chem. Phys. , vol.132 , pp. 164114
- Friedrich, J.¹ Tew, D.P.² Klopper, W.³ Dolg, M.⁴

5
- 0001078204
- 10.1007/BF00574903
- H. Stoll, G. Wagenblast, and H. Preuss, Theor. Chim. Acta 57, 169 (1980). 10.1007/BF00574903
- (1980) Theor. Chim. Acta , vol.57 , pp. 169
- Stoll, H.¹ Wagenblast, G.² Preuss, H.³

6
- 0001758171
- 10.1002/(SICI)1097-461X(1996)60:1157::AID-QUA173.0.CO;2-C
- E. Gianinetti, M. Raimondi, and E. Tornaghi, Int. J. Quantum Chem. 60, 157 (1996). 10.1002/(SICI)1097-461X(1996)60:1157::AID-QUA173.0.CO;2-C
- (1996) Int. J. Quantum Chem. , vol.60 , pp. 157
- Gianinetti, E.¹ Raimondi, M.² Tornaghi, E.³

7
- 0000966560
- Theoretical analysis of electronic delocalization
- DOI 10.1063/1.476742, PII S0021960698023290
- Y. Mo and S. D. Peyerimhoff, J. Chem. Phys. 109, 1687 (1998). 10.1063/1.476742 (Pubitemid 128678036)
- (1998) Journal of Chemical Physics , vol.109 , Issue.5 , pp. 1687-1697
- Mo, Y.¹ Peyerimhoff, S.D.²

8
- 0000110457
- 10.1063/1.481185
- Y. Mo, J. Gao, and S. D. Peyerimhoff, J. Chem. Phys. 112, 5530 (2000). 10.1063/1.481185
- (2000) J. Chem. Phys. , vol.112 , pp. 5530
- Mo, Y.¹ Gao, J.² Peyerimhoff, S.D.³

9
- 73949153207
- 10.1021/ct9002898
- A. Cembran, L. Song, Y. Mo, and J. Gao, J. Chem. Theory Comput. 5, 2702 (2009). 10.1021/ct9002898
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 2702
- Cembran, A.¹ Song, L.² Mo, Y.³ Gao, J.⁴

10
- 34547554682
- An efficient self-consistent field method for large systems of weakly interacting components
- DOI 10.1063/1.2191500
- R. Z. Khaliullin, M. Head-Gordon, and A. T. Bell, J. Chem. Phys. 124, 204105 (2006). 10.1063/1.2191500 (Pubitemid 43838596)
- (2006) Journal of Chemical Physics , vol.124 , Issue.20 , pp. 204105
- Khaliullin, R.Z.¹ Head-Gordon, M.² Bell, A.T.³

11
- 0030734211
- 10.1021/jp962833a
- J. Gao, J. Phys. Chem. B 101, 657 (1997). 10.1021/jp962833a
- (1997) J. Phys. Chem. B , vol.101 , pp. 657
- Gao, J.¹

12
- 0001035485
- A molecular-orbital derived polarization potential for liquid water
- DOI 10.1063/1.476802, PII S0021960698519307
- J. Gao, J. Chem. Phys. 109, 2346 (1998). 10.1063/1.476802 (Pubitemid 128678115)
- (1998) Journal of Chemical Physics , vol.109 , Issue.6 , pp. 2346-2354
- Gao, J.¹

13
- 36649021120
- 10.1021/ct700167b
- W. Xie and J. Gao, J. Chem. Theory Comput. 3, 1890 (2007). 10.1021/ct700167b
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 1890
- Xie, W.¹ Gao, J.²

14
- 47249085107
- 10.1063/1.2936122
- W. Xie, L. Song, D. G. Truhlar, and J. Gao, J. Chem. Phys. 128, 234108 (2008). 10.1063/1.2936122
- (2008) J. Chem. Phys. , vol.128 , pp. 234108
- Xie, W.¹ Song, L.² Truhlar, D.G.³ Gao, J.⁴

15
- 70350378454
- 10.1021/jp902710a
- L. Song, J. Han, Y. L. Lin, W. Xie, and J. Gao, J. Phys. Chem. A 113, 11656 (2009). 10.1021/jp902710a
- (2009) J. Phys. Chem. A , vol.113 , pp. 11656
- Song, L.¹ Han, J.² Lin, Y.L.³ Xie, W.⁴ Gao, J.⁵

16
- 0027125907
- 10.1126/science.1411573
- J. Gao and X. Xia, Science 258, 631 (1992). 10.1126/science.1411573
- (1992) Science , vol.258 , pp. 631
- Gao, J.¹ Xia, X.²

17
- 0001491955
- 10.1021/ar950140r
- J. Gao, Acc. Chem. Res. 29, 298 (1996). 10.1021/ar950140r
- (1996) Acc. Chem. Res. , vol.29 , pp. 298
- Gao, J.¹

18
- 77956731325
- 10.1016/S1574-1400(05)01007-8
- A. D. MacKerell Jr., Ann. Rep. Comp. Chem. 1, 91 (2005). 10.1016/S1574-1400(05)01007-8
- (2005) Ann. Rep. Comp. Chem. , vol.1 , pp. 91
- Mackerell Jr., A.D.¹

19
- 84655171824
- 10.1021/cr200093j
- M. S. Gordon, D. G. Fedorov, S. R. Pruitt, and L. V. Slipchenko, Chem. Rev. 112, 632 (2012). 10.1021/cr200093j
- (2012) Chem. Rev. , vol.112 , pp. 632
- Gordon, M.S.¹ Fedorov, D.G.² Pruitt, S.R.³ Slipchenko, L.V.⁴

20
- 84960076103
- 10.1016/j.cplett.2008.09.050
- R. A. Mata and H. Stoll, Chem. Phys. Lett. 465, 136 (2008). 10.1016/j.cplett.2008.09.050
- (2008) Chem. Phys. Lett. , vol.465 , pp. 136
- Mata, R.A.¹ Stoll, H.²

21
- 67650076137
- 10.1021/ct8005002
- D. Suarez, E. Suarez, and N. Diaz, J. Chem. Theory Comput. 5, 1667 (2009). 10.1021/ct8005002
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 1667
- Suarez, D.¹ Suarez, E.² Diaz, N.³

22
- 80755155886
- 10.1021/ct200541h
- S. H. Wen and G. J. O. Beran, J. Chem. Theory Comput. 7, 3733 (2011). 10.1021/ct200541h
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 3733
- Wen, S.H.¹ Beran, G.J.O.²

23
- 0000721543
- 10.1016/S0009-2614(99)00874-X
- K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi, Chem. Phys. Lett. 313, 701 (1999). 10.1016/S0009-2614(99)00874-X
- (1999) Chem. Phys. Lett. , vol.313 , pp. 701
- Kitaura, K.¹ Ikeo, E.² Asada, T.³ Nakano, T.⁴ Uebayasi, M.⁵

24
- 34548243709
- Extending the power of quantum chemistry to large systems with the fragment molecular orbital method
- DOI 10.1021/jp0716740
- D. G. Fedorov and K. Kitaura, J. Phys. Chem. A 111, 6904 (2007). 10.1021/jp0716740 (Pubitemid 47321628)
- (2007) Journal of Physical Chemistry A , vol.111 , Issue.30 , pp. 6904-6914
- Fedorov, D.G.¹ Kitaura, K.²

25
- 0344493816
- 10.1021/jp0359081
- D. W. Zhang, Y. Xiang, and J. Z. H. Zhang, J. Phys. Chem. B 107, 12039 (2003). 10.1021/jp0359081
- (2003) J. Phys. Chem. B , vol.107 , pp. 12039
- Zhang, D.W.¹ Xiang, Y.² Zhang, J.Z.H.³

26
- 34547236941
- 10.1063/1.2178796
- N. Jiang, J. Ma, and Y. S. Jiang, J. Chem. Phys. 124, 114112 (2006). 10.1063/1.2178796
- (2006) J. Chem. Phys. , vol.124 , pp. 114112
- Jiang, N.¹ Ma, J.² Jiang, Y.S.³

27
- 36049038878
- 10.1021/ct700057x
- E. E. Dahlke and D. G. Truhlar, J. Chem. Theory Comput. 3, 1342 (2007). 10.1021/ct700057x
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 1342
- Dahlke, E.E.¹ Truhlar, D.G.²

28
- 2742564209
- 10.1016/0301-0104(75)80107-8
- P. Otto and J. Ladik, Chem. Phys. 8, 192 (1975). 10.1016/0301-0104(75) 80107-8
- (1975) Chem. Phys. , vol.8 , pp. 192
- Otto, P.¹ Ladik, J.²

29
- 79953324148
- 10.1063/1.3568010
- T. Nagata, K. Brorsen, D. G. Fedorov, K. Kitaura, and M. S. Gordon, J. Chem. Phys. 134, 124115 (2011). 10.1063/1.3568010
- (2011) J. Chem. Phys. , vol.134 , pp. 124115
- Nagata, T.¹ Brorsen, K.² Fedorov, D.G.³ Kitaura, K.⁴ Gordon, M.S.⁵

30
- 0001483979
- Fragment molecular orbital method: Analytical energy gradients
- DOI 10.1016/S0009-2614(01)00099-9, PII S0009261401000999
- K. Kitaura, S. I. Sugiki, T. Nakano, Y. Komeiji, and M. Uebayasi, Chem. Phys. Lett. 336, 163 (2001). 10.1016/S0009-2614(01)00099-9 (Pubitemid 33631210)
- (2001) Chemical Physics Letters , vol.336 , Issue.1-2 , pp. 163-170
- Kitaura, K.¹ Sugiki, S.-I.² Nakano, T.³ Komeiji, Y.⁴ Uebayasi, M.⁵

31
- 67650763997
- 10.1016/j.cplett.2009.06.072
- D. G. Fedorov, P. V. Avramov, J. H. Jensen, and K. Kitaura, Chem. Phys. Lett. 477, 169 (2009). 10.1016/j.cplett.2009.06.072
- (2009) Chem. Phys. Lett. , vol.477 , pp. 169
- Fedorov, D.G.¹ Avramov, P.V.² Jensen, J.H.³ Kitaura, K.⁴

32
- 79952518180
- 10.1063/1.3560026
- L. D. Jacobson and J. M. Herbert, J. Chem. Phys. 134, 094118 (2011). 10.1063/1.3560026
- (2011) J. Chem. Phys. , vol.134 , pp. 094118
- Jacobson, L.D.¹ Herbert, J.M.²

33
- 65249149630
- 10.1021/ct800549f
- V. S. Bryantsev, M. S. Diallo, A. C. T. van Duin, and W. A. I. Goddard, J. Chem. Theory Comput. 5, 1016 (2009). 10.1021/ct800549f
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 1016
- Bryantsev, V.S.¹ Diallo, M.S.² Van Duin, A.C.T.³ Goddard, W.A.I.⁴

34
- 0000020246
- 10.1063/1.481505
- M. W. Mohoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000). 10.1063/1.481505
- (2000) J. Chem. Phys. , vol.112 , pp. 8910
- Mohoney, M.W.¹ Jorgensen, W.L.²

35
- 84863293767
- See for the Cambridge cluster database (accessed on December 30, 2011).
- See http://www-wales.ch.cam.ac.uk/CCD.html for the Cambridge cluster database (accessed on December 30, 2011).

36
- 0000916430
- 10.1063/1.459332
- J. C. White and E. R. Davidson, J. Chem. Phys. 93, 8029 (1990). 10.1063/1.459332
- (1990) J. Chem. Phys. , vol.93 , pp. 8029
- White, J.C.¹ Davidson, E.R.²

37
- 70450206724
- GDV Version, Gaussian Inc., Wallingford, CT.
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, GDV Version, Gaussian Inc., Wallingford, CT, 2009.
- (2009) GAUSSIAN 09
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

38
- 1942541469
- 10.1016/j.cplett.2004.03.072
- D. G. Fedorov and K. Kitaura, Chem. Phys. Lett. 389, 129 (2004). 10.1016/j.cplett.2004.03.072
- (2004) Chem. Phys. Lett. , vol.389 , pp. 129
- Fedorov, D.G.¹ Kitaura, K.²

39
- 79953316899
- 10.1039/c0cp02206c
- Y. R. Mo, P. Bao, and J. L. Gao, Phys. Chem. Chem. Phys. 13, 6760 (2011). 10.1039/c0cp02206c
- (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 6760
- Mo, Y.R.¹ Bao, P.² Gao, J.L.³

40
- 84984548611
- 10.1021/ct100268p
- A. Cembran, P. Bao, Y. Wang, L. Song, D. G. Truhlar, and J. Gao, J. Chem. Theory Comput. 6, 2469 (2010). 10.1021/ct100268p
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 2469
- Cembran, A.¹ Bao, P.² Wang, Y.³ Song, L.⁴ Truhlar, D.G.⁵ Gao, J.⁶

41
- 77955568352
- 10.1021/ct100292g
- J. Gao, A. Cembran, and Y. Mo, J. Chem. Theory Comput. 6, 2402 (2010). 10.1021/ct100292g
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 2402
- Gao, J.¹ Cembran, A.² Mo, Y.³

42
- 84987133653
- 10.1002/qua.560100211
- K. Kitaura and K. Morokuma, Int. J. Quantum Chem. 10, 325 (1976). 10.1002/qua.560100211
- (1976) Int. J. Quantum Chem. , vol.10 , pp. 325
- Kitaura, K.¹ Morokuma, K.²

43
- 21644486187
- A configuration analysis for fragment interaction
- DOI 10.1016/j.cplett.2005.05.079, PII S0009261405007050
- Y. Mochizuki, K. Fukuzawa, A. Kato, S. Tanaka, K. Kitaura, and T. Nakano, Chem. Phys. Lett. 410, 247 (2005). 10.1016/j.cplett.2005.05.079 (Pubitemid 40929409)
- (2005) Chemical Physics Letters , vol.410 , Issue.4-6 , pp. 247-253
- Mochizuki, Y.¹ Fukuzawa, K.² Kato, A.³ Tanaka, S.⁴ Kitaura, K.⁵ Nakano, T.⁶

44
- 33846595219
- Pair interaction energy decomposition analysis
- DOI 10.1002/jcc.20496
- D. G. Fedorov and K. Kitaura, J. Comput. Chem. 28, 222 (2007). 10.1002/jcc.20496 (Pubitemid 46180489)
- (2007) Journal of Computational Chemistry , vol.28 , Issue.1 , pp. 222-237
- Fedorov, D.G.¹ Kitaura, K.²

45
- 57049120521
- 10.1021/jp804512f
- W. Xie, L. Song, D. G. Truhlar, and J. Gao, J. Phys. Chem. B 112, 14124 (2008). 10.1021/jp804512f
- (2008) J. Phys. Chem. B , vol.112 , pp. 14124
- Xie, W.¹ Song, L.² Truhlar, D.G.³ Gao, J.⁴

46
- 80052383459
- 10.1021/jz200893t
- J. O. B. Tempkin, H. R. Leverentz, B. Wang, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2141 (2011). 10.1021/jz200893t
- (2011) J. Phys. Chem. Lett. , vol.2 , pp. 2141
- Tempkin, J.O.B.¹ Leverentz, H.R.² Wang, B.³ Truhlar, D.G.⁴

47
- 77955866441
- 10.1021/jp101724p
- D. G. Fedorov, L. V. Slipchenko, and K. Kitaura, J. Phys. Chem. A 114, 8742 (2010). 10.1021/jp101724p
- (2010) J. Phys. Chem. A , vol.114 , pp. 8742
- Fedorov, D.G.¹ Slipchenko, L.V.² Kitaura, K.³

48
- 84863255847
- See supplementary material at E-JCPSA6-136-056208 for additional background information, computational method, and structure illustration.
- See supplementary material at http://dx.doi.org/10.1063/1.3688232 E-JCPSA6-136-056208 for additional background information, computational method, and structure illustration.

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