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Volumn 5, Issue 18, 2003, Pages 3827-3836

Continuum solvation models: Dissecting the free energy of solvation

Author keywords

[No Author keywords available]

Indexed keywords

SOLVENT;

EID: 84962415061     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b306954k     Document Type: Review
Times cited : (99)

References (191)
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    • ed. K. K. Irikura and D. J. Frurip, ACS Symposium Series 677, American Chemical Society, Washington
    • (b) L. A. Curtiss, K. Raghavachari, in Computational Thermochemistry, ed. K. K. Irikura and D. J. Frurip, ACS Symposium Series 677, American Chemical Society, Washington, 1998, p. 176;
    • (1998) Computational Thermochemistry , pp. 176
    • Curtiss, L.A.1    Raghavachari, K.2
  • 25
    • 84962471515 scopus 로고    scopus 로고
    • ed. P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, III and P. R. Schreiner, Wiley, Chichester
    • J. Tomasi, B. Mennucci, in Encyclopedia of Computational Chemistry, ed. P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, III and P. R. Schreiner, Wiley, Chichester, 1998, p. 53.
    • (1998) Encyclopedia of Computational Chemistry , pp. 53
    • Tomasi, J.1    Mennucci, B.2
  • 52
    • 34250928962 scopus 로고
    • (a) M. Z. Born, Phys., 1920, 1, 45;
    • (1920) Phys. , vol.1 , pp. 45
    • Born, M.Z.1
  • 140
    • 84962358156 scopus 로고    scopus 로고
    • note
    • According to the standard notation, the SM5.42R model used class IV CM2 charges (denoted 42) and gas-phase optimized geometries for the solute (denoted R).
  • 172
    • 0029845112 scopus 로고    scopus 로고
    • For a discussion of empirical methods to predict the octanol/water partition coefficient, see (a) R. Manhold and K. Dross, Quant. Struct. Act. Relat., 1996, 15, 403; (b) R. Manhold, G. Cruciani, K. Dross and R. J. Rekker, Comput.-Aided Mol. Des., 1998, 12, 573; (c) R. Manhold and H. J. van de Waterbeemd, Comput.-Aided Mol. Des., 2001, 15, 337.
    • (1996) Quant. Struct. Act. Relat. , vol.15 , pp. 403
    • Manhold, R.1    Dross, K.2
  • 173
    • 0032197149 scopus 로고    scopus 로고
    • For a discussion of empirical methods to predict the octanol/water partition coefficient, see (a) R. Manhold and K. Dross, Quant. Struct. Act. Relat., 1996, 15, 403; (b) R. Manhold, G. Cruciani, K. Dross and R. J. Rekker, Comput.-Aided Mol. Des., 1998, 12, 573; (c) R. Manhold and H. J. van de Waterbeemd, Comput.-Aided Mol. Des., 2001, 15, 337.
    • (1998) Comput.-Aided Mol. Des. , vol.12 , pp. 573
    • Manhold, R.1    Cruciani, G.2    Dross, K.3    Rekker, R.J.4
  • 174
    • 0035055492 scopus 로고    scopus 로고
    • For a discussion of empirical methods to predict the octanol/water partition coefficient, see (a) R. Manhold and K. Dross, Quant. Struct. Act. Relat., 1996, 15, 403; (b) R. Manhold, G. Cruciani, K. Dross and R. J. Rekker, Comput.-Aided Mol. Des., 1998, 12, 573; (c) R. Manhold and H. J. van de Waterbeemd, Comput.-Aided Mol. Des., 2001, 15, 337.
    • (2001) Comput.-Aided Mol. Des. , vol.15 , pp. 337
    • Manhold, R.1    Van De Waterbeemd, H.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.