Solvation energy with the ab-initio PCM-QINT method: Tautomeric equilibria

Journal of Molecular Structure: THEOCHEM

Volumn 433, Issue 1-3, 1998, Pages 151-160

  Pomelli, C S ^a   Tomasi, J ^b  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

Continuum solvation model; Solvation energy; Tautomeric equilibria

Indexed keywords

EID: 84962430651     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00021-9     Document Type: Article

References (17)

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2. C.J. Cramer, D.G. Truhlar, in: O. Tapia, J. Bertran (Eds.), Solvent effects and Chemical reactivity, Kluwer, Dordrecht, 1996, p. 1.
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7. For the definition of hybrid QM/MM see (a) C.S. Pomelli, J. Tomasi, Hybrid QM/MM, in: Encyclopedia of Computational Chemistry, Wiley, New York, 1998. For pertinent quotations, see (b) F. Maseras, K. Morokuma, J. Comp. Chem. 16 (1996) 1170; (c) J. Gao, Rev. in: J. Comp. Chem. 7 (1996) 119; (d) M.J. Field, P.A. Bash, M. Karplus, J. Comp. Chem. 11 (1990) 700; (e) A. Warshel, M.J. Levitt, J. Mol. Biol. 103 (1976) 227; (f) U.C. Singh, P.A. Kollman, J. Comp. Chem. 7 (1986) 718.
8. For the definition of hybrid QM/MM see (a) C.S. Pomelli, J. Tomasi, Hybrid QM/MM, in: Encyclopedia of Computational Chemistry, Wiley, New York, 1998. For pertinent quotations, see (b) F. Maseras, K. Morokuma, J. Comp. Chem. 16 (1996) 1170; (c) J. Gao, Rev. in: J. Comp. Chem. 7 (1996) 119; (d) M.J. Field, P.A. Bash, M. Karplus, J. Comp. Chem. 11 (1990) 700; (e) A. Warshel, M.J. Levitt, J. Mol. Biol. 103 (1976) 227; (f) U.C. Singh, P.A. Kollman, J. Comp. Chem. 7 (1986) 718.
9. For the definition of hybrid QM/MM see (a) C.S. Pomelli, J. Tomasi, Hybrid QM/MM, in: Encyclopedia of Computational Chemistry, Wiley, New York, 1998. For pertinent quotations, see (b) F. Maseras, K. Morokuma, J. Comp. Chem. 16 (1996) 1170; (c) J. Gao, Rev. in: J. Comp. Chem. 7 (1996) 119; (d) M.J. Field, P.A. Bash, M. Karplus, J. Comp. Chem. 11 (1990) 700; (e) A. Warshel, M.J. Levitt, J. Mol. Biol. 103 (1976) 227; (f) U.C. Singh, P.A. Kollman, J. Comp. Chem. 7 (1986) 718.
10. For the definition of hybrid QM/MM see (a) C.S. Pomelli, J. Tomasi, Hybrid QM/MM, in: Encyclopedia of Computational Chemistry, Wiley, New York, 1998. For pertinent quotations, see (b) F. Maseras, K. Morokuma, J. Comp. Chem. 16 (1996) 1170; (c) J. Gao, Rev. in: J. Comp. Chem. 7 (1996) 119; (d) M.J. Field, P.A. Bash, M. Karplus, J. Comp. Chem. 11 (1990) 700; (e) A. Warshel, M.J. Levitt, J. Mol. Biol. 103 (1976) 227; (f) U.C. Singh, P.A. Kollman, J. Comp. Chem. 7 (1986) 718.
11. For the definition of hybrid QM/MM see (a) C.S. Pomelli, J. Tomasi, Hybrid QM/MM, in: Encyclopedia of Computational Chemistry, Wiley, New York, 1998. For pertinent quotations, see (b) F. Maseras, K. Morokuma, J. Comp. Chem. 16 (1996) 1170; (c) J. Gao, Rev. in: J. Comp. Chem. 7 (1996) 119; (d) M.J. Field, P.A. Bash, M. Karplus, J. Comp. Chem. 11 (1990) 700; (e) A. Warshel, M.J. Levitt, J. Mol. Biol. 103 (1976) 227; (f) U.C. Singh, P.A. Kollman, J. Comp. Chem. 7 (1986) 718.
12. For the definition of hybrid QM/MM see (a) C.S. Pomelli, J. Tomasi, Hybrid QM/MM, in: Encyclopedia of Computational Chemistry, Wiley, New York, 1998. For pertinent quotations, see (b) F. Maseras, K. Morokuma, J. Comp. Chem. 16 (1996) 1170; (c) J. Gao, Rev. in: J. Comp. Chem. 7 (1996) 119; (d) M.J. Field, P.A. Bash, M. Karplus, J. Comp. Chem. 11 (1990) 700; (e) A. Warshel, M.J. Levitt, J. Mol. Biol. 103 (1976) 227; (f) U.C. Singh, P.A. Kollman, J. Comp. Chem. 7 (1986) 718.
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