SCOPUS 정보 검색 플랫폼

Volumn 86, Issue 12, 2003, Pages 4112-4132

Outlying Charge, Stability, Efficiency, and Algorithmic Enhancements in the Quantum-Mechanical Solvation Method, COSab-GAMESS

(2) Gregerson, Laura N b Baldridge, Kim K a

a UNIVERSITY OF ZURICH (Switzerland)

b NONE

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CAVITATION; MOLECULES; SOLVENTS;

SOLVATION METHODS;

QUANTUM THEORY;

ALGORITHM; ARTICLE; BINOCULAR CONVERGENCE; CALCULATION; COMPUTER PROGRAM; CONDUCTOR; DENSITY FUNCTIONAL THEORY; MOLECULAR SIZE; PERFORMANCE; PREDICTION; PRIORITY JOURNAL; QUANTUM MECHANICAL SOLVATION METHOD; QUANTUM MECHANICS; SOLVATION; TECHNIQUE;

EID: 0346562865 PISSN: 0018019X EISSN: None Source Type: Journal
DOI: 10.1002/hlca.200390340 Document Type: Article

Times cited : (9)

References (59)

1
- 0001170650
- C. J. Cramer, D. G. Truhlar, J. Am. Chem. Soc. 1991, 113, 8552.
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 8552
- Cramer, C.J.¹ Truhlar, D.G.²

2
- 11744256643
- J. Tomasi, M. Persico, Chem. Rev. 1994, 94, 2027.
- (1994) Chem. Rev. , vol.94 , pp. 2027
- Tomasi, J.¹ Persico, M.²

3
- 0009523026
- VCH Publishers, New York
- C. J. Cramer, D. G. Truhlar, 'Continuum Solvation Models: Classical and Quantum Mechanical Implementation', Vol. 6, VCH Publishers, New York, 1995.
- (1995) Continuum Solvation Models: Classical and Quantum Mechanical Implementation , vol.6
- Cramer, C.J.¹ Truhlar, D.G.²

4
- 84961981091
- C. J. Cramer, D. G. Truhlar, Chem. Rev. 1999, 99, 2161.
- (1999) Chem. Rev. , vol.99 , pp. 2161
- Cramer, C.J.¹ Truhlar, D.G.²

5
- 84961986752
- M. G. Cossi, G. Scalmani, N. Rega, V. Barone, J. Chem. Phys. 2002, 117, 43.
- (2002) J. Chem. Phys. , vol.117 , pp. 43
- Cossi, M.G.¹ Scalmani, G.² Rega, N.³ Barone, V.⁴

6
- 0036114065
- D. M. Chipman, M. Dupuis, Theor. Chem. Acta 2002, 107, 90.
- (2002) Theor. Chem. Acta , vol.107 , pp. 90
- Chipman, D.M.¹ Dupuis, M.²

7
- 0000146674
- O. Christiansen, K. V. Mikkelsen, J. Chem. Phys. 1999, 110, 8348.
- (1999) J. Chem. Phys. , vol.110 , pp. 8348
- Christiansen, O.¹ Mikkelsen, K.V.²

8
- 0000498259
- O. Christiansen, K. V. Mikkelsen, J. Chem. Phys. 1999, 110, 1365.
- (1999) J. Chem. Phys. , vol.110 , pp. 1365
- Christiansen, O.¹ Mikkelsen, K.V.²

9
- 0035826561
- C. B. Nielsen, K. V. Mikkelsen, S. P. A. Sauer, J. Chem. Phys. 2001, 114, 7753.
- (2001) J. Chem. Phys. , vol.114 , pp. 7753
- Nielsen, C.B.¹ Mikkelsen, K.V.² Sauer, S.P.A.³

10
- 84961981790
- K. K. Baldridge, V. Jonas, J. Chem. Phys. 2000, 113, 7511.
- (2000) J. Chem. Phys. , vol.113 , pp. 7511
- Baldridge, K.K.¹ Jonas, V.²

11
- 0034321049
- K. K. Baldridge, V. Jonas, A. Bain, J. Chem. Phys. 2000, 113, 7519.
- (2000) J. Chem. Phys. , vol.113 , pp. 7519
- Baldridge, K.K.¹ Jonas, V.² Bain, A.³

12
- 84962440468
- R. Cammi, L. Frediani, B. Mennucci, J. Tomasi, K. Ruud, K. V. Mikkelsen, J. Chem. Phys. 2002, 117, 13.
- (2002) J. Chem. Phys. , vol.117 , pp. 13
- Cammi, R.¹ Frediani, L.² Mennucci, B.³ Tomasi, J.⁴ Ruud, K.⁵ Mikkelsen, K.V.⁶

13
- 0035504573
- T. D. Poulsen, P. R. Ogilby, K. V. Mikkelsen, J. Chem. Phys. 2001, 115, 7843.
- (2001) J. Chem. Phys. , vol.115 , pp. 7843
- Poulsen, T.D.¹ Ogilby, P.R.² Mikkelsen, K.V.³

14
- 0036492218
- T. D. Poulsen, P. R. Ogilby, K. V. Mikkelsen, J. Chem. Phys. 2002, 116, 3730.
- (2002) J. Chem. Phys. , vol.116 , pp. 3730
- Poulsen, T.D.¹ Ogilby, P.R.² Mikkelsen, K.V.³

15
- 0030575967
- A. Klamt, V. Jonas, J. Chem. Phys. 1996, 105, 9972.
- (1996) J. Chem. Phys. , vol.105 , pp. 9972
- Klamt, A.¹ Jonas, V.²

16
- 84961976178
- K. K. Baldridge, A. Klamt, J. Chem. Phys. 1997, 106, 6622.
- (1997) J. Chem. Phys. , vol.106 , pp. 6622
- Baldridge, K.K.¹ Klamt, A.²

17
- 84961981281
- E. Cances, B. Mennucci, J. Chem. Phys. 2001, 115, 6130.
- (2001) J. Chem. Phys. , vol.115 , pp. 6130
- Cances, E.¹ Mennucci, B.²

18
- 84962408617
- M. Cossi, B. Mennucci, J. Pitarch, J. Tomasi, J. Comp. Chem. 1998, 19, 833.
- (1998) J. Comp. Chem. , vol.19 , pp. 833
- Cossi, M.¹ Mennucci, B.² Pitarch, J.³ Tomasi, J.⁴

19
- 84961986761
- M. Cossi, N. Rega, G. Scalmani, V. Barone, J. Chem. Phys. 2001, 114, 5691.
- (2001) J. Chem. Phys. , vol.114 , pp. 5691
- Cossi, M.¹ Rega, N.² Scalmani, G.³ Barone, V.⁴

20
- 0033465061
- C. C. Pye, T. Ziegler, Theor. Chem. Acc. 1999, 101, 396.
- (1999) Theor. Chem. Acc. , vol.101 , pp. 396
- Pye, C.C.¹ Ziegler, T.²

21
- 0000262725
- D. M. Chipman, J. Chem. Phys. 2000, 112, 5558.
- (2000) J. Chem. Phys. , vol.112 , pp. 5558
- Chipman, D.M.¹

22
- 0001642299
- C.-G. Zhan, J. Bentley, D. M. Chipman, J. Chem. Phys. 1998, 108, 177.
- (1998) J. Chem. Phys. , vol.108 , pp. 177
- Zhan, C.-G.¹ Bentley, J.² Chipman, D.M.³

23
- 84961978645
- C.-G. Zhan, D. M. Chipman, J. Chem. Phys. 1998, 109, 10543.
- (1998) J. Chem. Phys. , vol.109 , pp. 10543
- Zhan, C.-G.¹ Chipman, D.M.²

24
- 84962440509
- C.-G. Zhan, D. M. Chipman, J. Chem. Phys. 1999, 110, 1611.
- (1999) J. Chem. Phys. , vol.110 , pp. 1611
- Zhan, C.-G.¹ Chipman, D.M.²

25
- 0000001162
- D. M. Chipman, J. Chem. Phys. 1996, 104, 3276.
- (1996) J. Chem. Phys. , vol.104 , pp. 3276
- Chipman, D.M.¹

26
- 0031161832
- D. M. Chipman, J. Chem. Phys. 1997, 106, 10194.
- (1997) J. Chem. Phys. , vol.106 , pp. 10194
- Chipman, D.M.¹

27
- 0031553301
- B. Mennucci, E. Cances, J. Tomasi, J. Phys. Chem. B. 1997, 101, 10506.
- (1997) J. Phys. Chem. B , vol.101 , pp. 10506
- Mennucci, B.¹ Cances, E.² Tomasi, J.³

28
- 84961980743
- A. Klamt, G. Schüürmann, J. Chem. Soc., Perkin Trans. 2 1993, 799.
- (1993) J. Chem. Soc., Perkin Trans. 2 , pp. 799
- Klamt, A.¹ Schüürmann, G.²

29
- 0346527471
- unpublished results
- L. N. Gregerson, K. K. Baldridge, unpublished results.
- Gregerson, L.N.¹ Baldridge, K.K.²

30
- 84962396512
- Cambridge
- C. W. Murray, D. J. Tozer, C. van Heusden, CADPAC, Issue 5.0 Cambridge, 1995.
- (1995) CADPAC, Issue 5.0
- Murray, C.W.¹ Tozer, D.J.² Van Heusden, C.³

31
- 0001475763
- A. J. Stone, Chem. Phys. Lett. 1981, 83, 233.
- (1981) Chem. Phys. Lett. , vol.83 , pp. 233
- Stone, A.J.¹

32
- 84947640036
- A. J. Stone, M. Alderton, Mol. Phys. 1985, 56, 1047.
- (1985) Mol. Phys. , vol.56 , pp. 1047
- Stone, A.J.¹ Alderton, M.²

33
- 4244072997
- A. Klamt, V. Jonas, T. Bürger, C. W. Lohrenz, J. Phys. Chem. 1997, 102, 5074.
- (1997) J. Phys. Chem. , vol.102 , pp. 5074
- Klamt, A.¹ Jonas, V.² Bürger, T.³ Lohrenz, C.W.⁴

34
- 84893169025
- M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, S. T. Elbert, J. Comp. Chem. 1993, 14, 1347.
- (1993) J. Comp. Chem. , vol.14 , pp. 1347
- 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 Elbert, S.T.¹²

35
- 3342906428
- J. A. Pople, R. K. Nesbet, J. Chem. Phys. 1954, 22, 571.
- (1954) J. Chem. Phys. , vol.22 , pp. 571
- Pople, J.A.¹ Nesbet, R.K.²

36
- 2342430094
- C. C. J. Roothaan, Rev. Mod. Phys. 1951, 23, 69.
- (1951) Rev. Mod. Phys. , vol.23 , pp. 69
- Roothaan, C.C.J.¹

37
- 6944251055
- C. Møller, M. S. Plesset, Phys. Rev. 1934, 46, 618.
- (1934) Phys. Rev. , vol.46 , pp. 618
- Møller, C.¹ Plesset, M.S.²

38
- 84986444438
- J. A. Pople, J. S. Binkley, R. Seeger, Int. J. Quantum Chem. Symp. 1976, 10, 1.
- (1976) Int. J. Quantum Chem. Symp. , vol.10 , pp. 1
- Pople, J.A.¹ Binkley, J.S.² Seeger, R.³

39
- 10644250257
- P. Hohenberg, W. Kohn, Phys. Rev. 1964, 136, B864.
- (1964) Phys. Rev. , vol.136
- Hohenberg, P.¹ Kohn, W.²

40
- 0042113153
- W. Kohn, L. J. Sham, Phys. Rev. 1965, 140, A1133.
- (1965) Phys. Rev. , vol.140
- Kohn, W.¹ Sham, L.J.²

41
- 0003569570
- Oxford University Press, New York
- R. G. Parr, W. Yang, 'Density Functional Theory of Atoms and Molecules', Oxford University Press, New York, 1989.
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

42
- 2442617487
- J. S. Binkley, J. A. Pople, W. J. Hehre, J. Am. Chem. Soc. 1980, 102, 939.
- (1980) J. Am. Chem. Soc. , vol.102 , pp. 939
- Binkley, J.S.¹ Pople, J.A.² Hehre, W.J.³

43
- 33845555195
- M. S. Gordon, J. S. Binkley, J. A. Pople, W. Pietro, W. J. Hehre, J. Am. Chem. Soc. 1982, 104, 2797.
- (1982) J. Am. Chem. Soc. , vol.104 , pp. 2797
- Gordon, M.S.¹ Binkley, J.S.² Pople, J.A.³ Pietro, W.⁴ Hehre, W.J.⁵

44
- 36849115659
- R. Ditchfield, W. J. Hehre, J. A. Pople, J. Chem. Phys. 1971, 54, 724.
- (1971) J. Chem. Phys. , vol.54 , pp. 724
- Ditchfield, R.¹ Hehre, W.J.² Pople, J.A.³

45
- 0000933483
- W. J. Hehre, W. A. Lathan, J. Chem. Phys. 1972, 56, 5255.
- (1972) J. Chem. Phys. , vol.56 , pp. 5255
- Hehre, W.J.¹ Lathan, W.A.²

46
- 36549091139
- M. J. Frisch, J. A. Pople, J. S. Binkley, J. Chem. Phys. 1984, 80, 3265.
- (1984) J. Chem. Phys. , vol.80 , pp. 3265
- Frisch, M.J.¹ Pople, J.A.² Binkley, J.S.³

47
- 26844534384
- R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, J. Chem. Phys. 1980, 72, 650.
- (1980) J. Chem. Phys. , vol.72 , pp. 650
- Krishnan, R.¹ Binkley, J.S.² Seeger, R.³ Pople, J.A.⁴

48
- 0003568278
- Plenum Press, New York
- T. H. Dunning Jr., P. J. Hay, 'Modern Theoretical Chemistry', Plenum Press, New York, 1976.
- (1976) Modern Theoretical Chemistry
- Dunning Jr., T.H.¹ Hay, P.J.²

49
- 0004067957
- Plenum Press, New York
- T. H. Dunning Jr., R. J. Hay, 'Methods of Electronic Structure Theory', Plenum Press, New York, 1977.
- (1977) Methods of Electronic Structure Theory
- Dunning Jr., T.H.¹ Hay, R.J.²

50
- 0141509423
- A. D. McClean, G. S. Chandler, J. Chem. Phys. 1980, 72, 5639.
- (1980) J. Chem. Phys. , vol.72 , pp. 5639
- McClean, A.D.¹ Chandler, G.S.²

51
- 35348906888
- T. H. Dunning Jr., J. Chem. Phys. 1971, 55, 716.
- (1971) J. Chem. Phys. , vol.55 , pp. 716
- Dunning Jr., T.H.¹

52
- 3843146349
- D. E. Woon, T. H. Dunning Jr., J. Chem. Phys. 1993, 98, 1358.
- (1993) J. Chem. Phys. , vol.98 , pp. 1358
- Woon, D.E.¹ Dunning Jr., T.H.²

53
- 4143095330
- R. A. Kendall, T. H. Dunning Jr., R. J. Harrison, J. Chem. Phys. 1992, 96, 6796.
- (1992) J. Chem. Phys. , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning Jr., T.H.² Harrison, R.J.³

54
- 20544433165
- A. Bondi, J. Phys. Chem. 1964, 68, 441.
- (1964) J. Phys. Chem. , vol.68 , pp. 441
- Bondi, A.¹

55
- 0347157896
- GmbH & Co., Leverkusen, personal communication
- A. Klamt, COSMOlogie GmbH & Co., Leverkusen, personal communication.
- COSMOlogie
- Klamt, A.¹

56
- 0004018410
- VCH, Weinheim
- C. Reichardt, 'Solvents and Solvent Effects in Organic Chemistry', VCH, Weinheim, 1988.
- (1988) Solvents and Solvent Effects in Organic Chemistry
- Reichardt, C.¹

57
- 84962468652
- C. Colominas, F. J. Luque, J. Teixido, M. Orozco, Chem. Phys. 1999, 240, 253.
- (1999) Chem. Phys. , vol.240 , pp. 253
- Colominas, C.¹ Luque, F.J.² Teixido, J.³ Orozco, M.⁴

58
- 0347787914
- M. Zacharias, J. Phys. Chem. 2003, 107, 3000.
- (2003) J. Phys. Chem. , vol.107 , pp. 3000
- Zacharias, M.¹

59
- 33751157086
- A. Klamt, J. Phys. Chem. 1995, 99, 2224.
- (1995) J. Phys. Chem. , vol.99 , pp. 2224
- Klamt, A.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.