SCOPUS 정보 검색 플랫폼

Journal of Molecular Modeling

Volumn 11, Issue 1, 2005, Pages 61-68

AIPAR: Ab initio parametrization of intermolecular potentials for computer simulations

(2) Hernandes, Marcelo Z a Longo, Ricardo L a

a FEDERAL UNIVERSITY OF PERNAMBUCO (Brazil)

Author keywords

Ab initio potentials; Hydration; Monte Carlo; Parametrization; Simulation

Indexed keywords

ACETONE; FURAN; IMIDAZOLE; METHANETHIOL; METHANOL; OXAZOLE; WATER;

AB INITIO CALCULATION; ACCURACY; ANALYTIC METHOD; ANALYTICAL PARAMETERS; AQUEOUS SOLUTION; ARTICLE; ATOM; AUTOMATION; CHEMICAL STRUCTURE; COMPUTER PROGRAM; COMPUTER SIMULATION; CONTROLLED STUDY; GEOMETRY; MOLECULAR INTERACTION; MONTE CARLO METHOD; PRIORITY JOURNAL; THERMODYNAMICS;

EID: 84962432712 PISSN: 16102940 EISSN: None Source Type: Journal
DOI: 10.1007/s00894-004-0222-9 Document Type: Article

Times cited : (10)

References (34)

1
- 33845376416
- Madura JD, Jorgensen WL (1986) J Am Chem Soc 108:2517-2527
- (1986) J. Am. Chem. Soc. , vol.108 , pp. 2517-2527
- Madura, J.D.¹ Jorgensen, W.L.²

2
- 33845379042
- Chandrasekhar J, Smith SF, Jorgensen WL (1985) J Am Chem Soc 107:154-163
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 154-163
- Chandrasekhar, J.¹ Smith, S.F.² Jorgensen, W.L.³

3
- 0035639078
- Longo RL, Nunes RL, Bieber LW (2001) J Braz Chem Soc 12:52-56
- (2001) J. Braz. Chem. Soc. , vol.12 , pp. 52-56
- Longo, R.L.¹ Nunes, R.L.² Bieber, L.W.³

4
- 84962392919
- 2nd edn VCH New York
- C Reichardt 1990 Solvents and solvent effects in organic chemistry, 2nd edn VCH New York
- (1990) Solvents and Solvent Effects in Organic Chemistry
- Reichardt, C.¹

5
- 0002889309
- Coutinho K, Canuto S (1997) Adv Quantum Chem 28:89-105
- (1997) Adv. Quantum. Chem. , vol.28 , pp. 89-105
- Coutinho, K.¹ Canuto, S.²

6
- 84906391926
- Jorgensen WL, Madura JD (1985) Mol Phys 56:1381-1392
- (1985) Mol. Phys. , vol.56 , pp. 1381-1392
- Jorgensen, W.L.¹ Madura, J.D.²

7
- 0000020246
- Mahoney MW, Jorgensen WL (2000) J Chem Phys 112:8910-8922
- (2000) J Chem Phys , vol.112 , pp. 8910-8922
- Mahoney, M.W.¹ Jorgensen, W.L.²

8
- 33751553218
- Wee SS, Kim S, Jhon MS, Scheraga HA (1990) J Phys Chem 94:1656-1660
- (1990) J. Phys. Chem. , vol.94 , pp. 1656-1660
- Wee, S.S.¹ Kim, S.² Jhon, M.S.³ Scheraga, H.A.⁴

9
- 0006632202
- Wallqvist A, Ahlström P, Karlström G (1990) J Phys Chem 94:1649-1656
- (1990) J. Phys. Chem. , vol.94 , pp. 1649-1656
- Wallqvist, A.¹ Ahlström, P.² Karlström, G.³

10
- 0000733745
- OPLS Force Fields
- Schleyer PvR (ed) Wiley New York
- WL Jorgensen 1998 OPLS Force Fields PvR Schleyer Encyclopedia of Computational Chemistry, vol 3 Wiley New York 1986-1989
- (1998) Encyclopedia of Computational Chemistry , vol.3 , pp. 1986-1989
- Jorgensen, W.L.¹

11
- 0004179874
- Wiley New York
- JD Jackson 1975 Classical Electrodynamics Wiley New York
- (1975) Classical Electrodynamics
- Jackson, J.D.¹

12
- 0036002606
- Hernandes MZ, da Silva JBP, Longo RL (2002) J Braz Chem Soc 13:36-42
- (2002) J. Braz. Chem. Soc. , vol.13 , pp. 36-42
- Hernandes, M.Z.¹ da Silva, J.B.P.² Longo, R.L.³

13
- 84873055189
- Ab Initio Molecular Orbital Theory
- Wiley New York
- WJ Hehre L Radom PvR Schleyer JA Pople 1986 Ab Initio Molecular Orbital Theory Wiley New York
- (1986)
- Hehre, W.J.¹ Radom, L.² Schleyer, Pv.R.³ Pople, J.A.⁴

14
- 84962418800
- Gaussian 94 (Revision D.1) Gaussian Inc Pittsburgh PA
- MJ Frisch GW Trucks HB Schlegel PMW Gill BG Johnson MA Robb JR Cheeseman TA Keith GA Petersson JA Montgomery K Raghavachari MA Al-Laham VG Zakrzewski JV Ortiz JB Foresman CY Peng PY Ayala MW Wong JL Andres ES Replogle R Gomperts RL Martin DJ Fox JS Binkley DJ Defrees J Baker JP Stewart M Head-Gordon C Gonzalez JA Pople 1995 Gaussian 94 (Revision D.1) Gaussian Inc Pittsburgh PA
- (1995)
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.A.⁸ Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Laham, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Peng, C.Y.¹⁶ Ayala, P.Y.¹⁷ Wong, M.W.¹⁸ Andres, J.L.¹⁹ Replogle, E.S.²⁰ more..

15
- 84890021933
- Boys SF, Bernardi F (1970) Mol Phys 19:553-566
- (1970) Mol. Phys. , vol.19 , pp. 553-566
- Boys, S.F.¹ Bernardi, F.²

16
- 84986513567
- Breneman CM, Wiberg KB (1990) J Comput Chem 11:361-373
- (1990) J. Comput. Chem. , vol.11 , pp. 361-373
- Breneman, C.M.¹ Wiberg, K.B.²

17
- 84962469188
- SJBR Program Departamento de Química - Universidade Federal de Pernambuco (DQF-UFPE) Brazil
- MZ Hernandes 2001 SJBR Program Departamento de Química - Universidade Federal de Pernambuco (DQF-UFPE) Brazil
- (2001)
- Hernandes, M.Z.¹

18
- 0003451443
- Clarendon Press New York
- MP Allen DJ Tildesley 1989 Computer Simulation of Liquids Clarendon Press New York
- (1989) Computer Simulation of Liquids
- Allen, M.P.¹ Tildesley, D.J.²

19
- 84962461765
- DIADORIM Program Theoretical chemistry laboratory, Departamento de Química UFSCar, São Carlos, SP Brazil
- LCG Freitas 1991 DIADORIM Program, Theoretical chemistry laboratory, Departamento de Química UFSCar, São Carlos, SP Brazil
- (1991)
- Freitas, L.C.G.¹

20
- 0038369500
- Freitas LCG (1993) J Mol Struct (THEOCHEM) 282:151-158
- (1993) J. Mol. Struct. (THEOCHEM) , vol.282 , pp. 151-158
- Freitas, L.C.G.¹

21
- 0000291225
- Jorgensen WL (1986) J Phys Chem 90:1276-1284
- (1986) J. Phys. Chem. , vol.90 , pp. 1276-1284
- Jorgensen, W.L.¹

22
- 84946893847
- Miertus S, Scrocco E, Tomasi J (1981) Chem Phys 55:117-129
- (1981) Chem. Phys. , vol.55 , pp. 117-129
- Miertus, S.¹ Scrocco, E.² Tomasi, J.³

23
- 0141451877
- Bordner AJ, Cavasotto CN, Abagyan RA (2003) J Phys Chem B 107:9601-9609
- (2003) J. Phys. Chem. B. , vol.107 , pp. 9601-9609
- Bordner, A.J.¹ Cavasotto, C.N.² Abagyan, R.A.³

24
- 0017777733
- Clementi E, Cavallone F, Scordamaglia R (1977) J Am Chem Soc 99:5531-5545
- (1977) J. Am. Chem. Soc. , vol.99 , pp. 5531-5545
- Clementi, E.¹ Cavallone, F.² Scordamaglia, R.³

25
- 0017777731
- Scordamaglia R, Cavallone F, Clementi E (1977) J. Am. Chem. Soc. 99 5545-5550
- (1977) J. Am. Chem. Soc. , vol.99 , pp. 5545-5550
- Scordamaglia, R.¹ Cavallone, F.² Clementi, E.³

26
- 0017777723
- Bolis G, Clementi E (1977) J Am Chem Soc 99:5550-5557
- (1977) J. Am. Chem. Soc. , vol.99 , pp. 5550-5557
- Bolis, G.¹ Clementi, E.²

27
- 36749106645
- Ragazzi M, Ferro DR, Clementi E (1979) J Chem Phys 70:1040-1050
- (1979) J. Chem. Phys. , vol.70 , pp. 1040-1050
- Ragazzi, M.¹ Ferro, D.R.² Clementi, E.³

28
- 36749105660
- Clementi E (1981) J Chem Phys 74:578-588
- (1981) J. Chem. Phys. , vol.74 , pp. 578-588
- Clementi, E.¹

29
- 0038742204
- Clementi E, Corongiu G, Bahaltacharya D, Feuston B, Frye D, Preiskorn A, Rizzo A, Xue W (1991) Chem Rev 91:679-699
- (1991) Chem. Rev. , vol.91 , pp. 679-699
- Clementi, E.¹ Corongiu, G.² Bahaltacharya, D.³ Feuston, B.⁴ Frye, D.⁵ Preiskorn, A.⁶ Rizzo, A.⁷ Xue, W.⁸

30
- 0037571112
- Halgren TA (1996) J Comput Chem 17: 490-519
- (1996) J. Comput. Chem. , vol.17 , pp. 490-519
- Halgren, T.A.¹

31
- 0037448474
- Sato F, Hojo S, Sun H (2003) J Phys Chem A 107:248-257
- (2003) J. Phys. Chem. A , vol.107 , pp. 248-257
- Sato, F.¹ Hojo, S.² Sun, H.³

32
- 0029912748
- Jorgensen WL, Maxwell DS, Tirado-Rives J (1996) J Am Chem Soc 118:11225-11236
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 11225-11236
- Jorgensen, W.L.¹ Maxwell, D.S.² Tirado-Rives, J.³

33
- 0001156309
- Jorgensen WL (1986) J Phys Chem 90:6379-6388
- (1986) J. Phys. Chem. , vol.90 , pp. 6379-6388
- Jorgensen, W.L.¹

34
- 0000726604
- McDonald NA, Jorgensen WL (1998) J Phys Chem B 102:8049-8059
- (1998) J. Phys. Chem. B , vol.102 , pp. 8049-8059
- McDonald, N.A.¹ Jorgensen, W.L.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.