The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

Journal of Molecular Structure: THEOCHEM - Tập 464 Số 1-3 - Trang 211-226 - 1999
Jacopo Tomasi1, Benedetta Mennucci1, Éric Cancès2
1Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy
2CERMICS, Ecole Nationale des Ponts et Chaussées, 6 and 8 Avenue Blaise Pascal, Cité Descartes, 77455 Champs-sur-Marne Cedex 2, France

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Tài liệu tham khảo

Cramer, 1995, 6

Cammi, 1997

Gao, 1996, Rev. Comp. Chem., 7, 119, 10.1002/9780470125847.ch3

Rivail, 1996

de Vries, 1995, J. Comp. Chem., 16, 37, 10.1002/jcc.540160105

Stavrev, 1996, Int. J. Quantum Chem.: Quantum Chem. Symp., 30, 373

Tomasi, 1994, Chem. Rev., 94, 2027, 10.1021/cr00031a013

Miertuš, 1981, Chem. Phys., 55, 117, 10.1016/0301-0104(81)85090-2

Cancès, 1998, J. Math. Chem., 23, 309, 10.1023/A:1019133611148

Cancès, 1997, J. Chem. Phys., 107, 3032, 10.1063/1.474659

Mennucci, 1997, J. Phys. Chem. B, 101, 10506, 10.1021/jp971959k

(a) Water and Aqueous Solutions, Plenum Press, New York, 1974;

(b) Solvation Thermodynamics, Plenum Press, New York, 1987.

Amovilli, 1998, Adv. Quantum Chem., 32, 153

Cammi, 1995, J. Comp. Chem., 16, 1449, 10.1002/jcc.540161202

Floris, 1991, Comp. Chem., 12, 784, 10.1002/jcc.540120703

Chipman, 1997, J. Chem. Phys., 106, 10194, 10.1063/1.474048

Mennucci, 1997, J. Chem. Phys., 106, 5151, 10.1063/1.473558

Cossi, 1998, J. Comp. Chem., 19, 833, 10.1002/(SICI)1096-987X(199806)19:8<833::AID-JCC3>3.0.CO;2-Q

Schmidt, 1993, J.A. Montgomery, J. Comp. Chem. 14, 1347

(a) J. Yu, M.C. Zerner, J. Chem. Phys. 100 (1994), 7487;

(b) S. Di Bella, T.J. Marks, M.A. Ratner, J. Am. Chem. Soc. 116 (1994), 4440;

(c) K.V. Mikkelsen, K.O. Sylvester-Hvid, J. Phys. Chem. 100 (1996), 9116;

(d) A. Willetts, J.E. Rice, J. Chem. Phys. 99 (1993), 426.

Cammi, 1996, J. Chem. Phys., 104, 4611, 10.1063/1.471208

Cammi, 1996, J. Chem. Phys., 105, 10556, 10.1063/1.472771

(a) E. Cancès, B. Mennucci, J. Chem. Phys., 109 (1998) 249;

(b) E. Cancès, B. Mennucci, J. Tomasi, J. Chem. Phys., 109 (1998) 260.

Cammi, 1994, J. Chem. Phys., 101, 3888, 10.1063/1.467506

Klamt, 1993, J. Chem. Soc. Perkin Trans., 2, 799, 10.1039/P29930000799

Truong, 1995, E.V. Stefanovich Chem. Phys. Lett., 240, 253, 10.1016/0009-2614(95)00541-B

Barone, 1998, J. Phys. Chem. A, 102, 1995, 10.1021/jp9716997

M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94, Revision D.4 Gaussian, Inc., Pittsburgh, PA (1995).

Barone, 1997, J. Chem. Phys., 107, 3210, 10.1063/1.474671

Kim, 1990, J. Chem. Phys., 93, 5211, 10.1063/1.459666

Basilevsky, 1990, Chem. Phys., 144, 155, 10.1016/0301-0104(90)80081-8

Bonaccorsi, 1983, J. Comput. Chem., 4, 567, 10.1002/jcc.540040416

Aguilar, 1993, J. Chem. Phys., 98, 7375, 10.1063/1.464728

Cammi, 1995, Int. J. Quantum Chem: Quantum Chem. Symp., 29, 465, 10.1002/qua.560560850