Thirty years of continuum solvation chemistry: A review, and prospects for the near future

Theoretical Chemistry Accounts

Volumn 112, Issue 4, 2004, Pages 184-203

  Tomasi, Jacopo ^a  

^a UNIVERSITY OF PISA   (Italy)

Author keywords

Dispersion energy in solution; Polarizable continuum model; Response properties in solution combined continuum discrete models; Self consistent reaction field

Indexed keywords

CHEMICAL INTERACTION; CHEMICAL REACTION; CONFERENCE PAPER; DISPERSION; ELECTROCHEMISTRY; ENERGY; MOLECULAR SIZE; POLARIZATION; QUANTUM MECHANICS; QUANTUM THEORY; SOLVATION; SURFACE PROPERTY; THEORETICAL MODEL;

EID: 84962463447     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-004-0582-3     Document Type: Conference Paper

References (87)

1. Born M (1920) Z Phys 1: 45
2. Kirkwood JG (1934) J Chem Phys 2: 351
3. Onsager L (1936) J Am Chem Soc 58: 1486
4. Rinaldi D, Rivail J-L (1973) Theor Chim Acta 32: 57
5. Rivail J-L, Rinaldi D (1976) Chem Phys 18: 233
6. Huron MJ, Claverie P (1972) J Phys Chem 76: 2123
7. Langlet J, Claverie P, Caillet J, Pullman A (1988) J Phys Chem 92: 1617
8. Tapia O, Goscinski O (1975) Mol Phys 29: 1653
9. Miertuš S, Scrocco E, Tomasi J (1981) Chem Phys 55: 117
10. Bonaccorsi R, Petrongolo C, Scrocco E, Tomasi J (1971) Theor Chim Acta 20: 331
11. Scrocco E, Tomasi J (1973) Top Curr Chem 42: 95
12. Tomasi J, Mennucci B, Cammi R (1996) In: Murray JS, Sen H (eds) Molecular electrostatic potentials: concepts and applications. Elsevier, Amsterdam, p 1
13. Karelson MM, Katrinski AR, Zerner MC (1986) Int J Quantum Chem Symp 20: 521
14. Mikkelsen KV, Dalgaard E, Swanstrom P (1987) J Phys Chem 91: 3081
15. Karlström G (1988) J Phys Chem 92: 1315
16. Cramer CJ, Truhlar DG (1991) J Am Chem Soc 113: 8305
17. van Duijnen PTh, Juffer AH, Dijkman HP (1992) J Mol StrucTheochem 260: 195
18. Klamt A, Schüürmann (1993) J Chem Soc Perk T 2: 799
19. Thole BT, van Duijnen PTh (1980) Theor Chem Acta 55: 307
20. Friedman HL (1975) Mol Phys 29: 1533
21. Thole T, van Duijnen PTh (1975) Theor Chim Acta 55: 307
22. Cancès E, Mennucci B, Tomasi J (1997) J Chem Phys 107: 3032
23. Pascual-Ahuir, Silla E, Tomasi J, Bonaccorsi R (1987) J Comput Chem 8: 778
24. Rivail J-L, Terryn B (1982) J Chim Phys PCB 79: 1
25. Linder B (1962) J Chem Phys 37: 963
26. Bonaccorsi R, Ghio C, Tomasi J (1982) The effect of the solvent on electronic transitions and other properties of molecular solutes. In: Carbo R (ed) Current aspects of quantum chemistry. 1981, Elsevier, Amsterdam, p 407
27. Tomasi J, Persico M (1994) Chem Rev 94: 2027
28. Cramer CJ, Truhlar DG (1999) Chem Rev 99: 2161
29. Rivail J-L, Rinaldi D (1995) Liquid state quantum chemistry: computational applications of the polarizable continuum models. In: Leszczynski J (ed) Computational chemistry, review of current trends. World Scientific, Singapore
30. Ruiz Lopez MF, Harb W (2003) The solvent continuum model of Nancy. Poster at the Nancy Congress
31. Tomasi J, Mennucci M, Cammi R, Cossi M (1997) Quantum mechanical models for reactions in solution. In: Náray-Szabo G, Warshel A (eds) Computational approaches to biochemical reactivity. Kluwer, Dordrecht
32. Amovilli C, Barone V, Cammi R, Cancès E, Cossi R, Mennucci B, Pomelli CS, Tomasi J (1998) Adv Quantum Chem 32: 227
33. PCM group at the University of Pisa (2004) Homepage. http://pcm.dcci. unipi.it/ (cited 22 March 2004)
34. Ben Naim A (1987) Solvation thermodynamics. Plenum, New York
35. Amovilli C, Mennucci B (1997) J Phys Chem B 101: 1051
36. Floris FM, Tomasi J (1989) J Comput Chem 10: 616
37. Vigné-Maeder F, Claverie P (1987) J Am Chem Soc 109: 24
38. Castelli F (2002) Tesi di Laurea, Università di Pisa
39. Bachs M, Orozco M, Luque FJ (1994) J Comput Chem 15: 446
40. Cammi R, Olivares del Valle FJ, Tomasi J (1988) Chem Phys 122: 63
41. Reichardt C (1990) Solvents and solvent effects in organic chemistry, Wiley VCH, Weinheim
42. Car R, Parrinello M (1985) Phys Rev Lett 55: 2471
43. Sing UC, Kollman PA (1986) J Comput Chem 7: 718
44. Field M, Bash PA, Karplus M (1990) J Comput Chem 11: 700
45. Gao J (1995) Rev Comp Chem 7: 119
46. Strnad M, Martins Costa MTC, Millot C, Tunon I, Ruiz-Lopez MF, Rivail JL (1997) J Chem Phys 106: 3643
47. Poulsen TD, Ogilby PR, Mikkelsen KV (2002) J Chem Pys 116: 3730
48. Luzhkov V, Warshel A (1992) J Comput Chem 13: 199
49. Zeng J, Hush NS, Reimers JR (1993) J Chem Phys 99: 1508
50. Zeng J, Craw JS, Hush NS, Reimers JR (1994) J Phys Chem 98: 11075
51. Coutinho K, De Oliveira MJ, Canuto S (1998) Int J Quantum Chem 65: 249
52. Malaspina T, Coutinho K, Canuto S (2002) J Chem Phys 117: 1692
53. Coutinho K, Canuto S (2003) J Mol Struct-Theochem 632: 235
54. Wood RH, Yedzdimer EM, Sakane S, Barriocanal JA, Doren DJ (1999) J Chem Phys 110: 1329
55. Murdoch SE, Lynden-Bell RE, Kohanoff J, Margulis CJ, Sexton GJ (2002) Phys Chem Chem Phys 4: 5281
56. Mennucci B, Martinez JM, Tomasi J (2001) J Phys Chem A 105: 7827
57. Chalmet S, Ruiz-Lopez MF (2001) J Chem Phys 115: 5220
58. Chalmet S, Herb W, Ruiz-Lopez MF (2001) J Phys Chem A 105: 11574
59. HaDuong T, Phan S, Marchi M, Borgis D (2002) J Chem Phys 117: 541
60. Cui Q (2002) J Chem Phys 117: 4720
61. Dupuis M, Aida M, Kawashima Y, Hirao K (2002) J Chem Phys 117: 1242
62. Jensen L, van Duijnen PTh, Snijders JG (2003) J Chem Phys 118; 514
63. Cossi M, Crescenzi O (2003) J Chem Phys 118: 8863
64. Aquilante F, Cossi M, Crescenzi O (2003) Mol Phys 101: 1945
65. Mennucci B (2002) J Am Chem Soc 124: 1506
66. Csaszar P, Pulay P (1984) J Mol Struct-Theochem 114: 31
67. Pomelli CS, Tomasi J (2001) J Mol Struct-Theochem 537: 97
68. Pomelli CS, Tomasi J (2001) Theor Chem Acc 105: 446
69. Li H, Pomelli CS, Jensen JH (2003) Theor Chem Acc 109: 71
70. Tomasi J, Pomelli CS (1998) Quantum mechanics/molecular mechanics (QM/MM). In: Schleyer PvR (ed) Encyclopedia of computational chemistry. Wiley, New York 4: 2342
71. Maseras F, Morokuma K (1995) J Comput Chem 16: 1170
72. Théry V, Rinaldi D, Rivail JL, Maigret B, Ferenczy GG (1994) J Comput Chem 15: 269
73. Vreven T, Mennucci B, da Silva CO, Morokuma K, Tomasi J (2001) J Chem Phys 115,62
74. Frisch MJ, Trucks GW, Schlegel HB et al (2003) GAUSSIAN 03. Gaussian Inc., Wallingford, CT
75. Schatz GC, Van Duyne RP (2002) Electromagnetic mechanism of surface enhanced spectroscopy. In: Chalmers J, Griffiths PR (eds) Handbook of vibrational spectroscopy. Wiley, New York
76. Corni S, Tomasi J (2002) J Chem Phys 116: 1156
77. Corni S, Cappelli C, Cammi R, Tomasi J (2001) J Phys Chem A 105: 8319
78. Cappelli C, Corni S, Tomasi J (2001) J Chem Phys 115: 5531
79. Kneipp K, Kneipp H, Itzkan I, Dasari RR, Feld MS (1999) Chem Rev 99: 2957
80. Tomasi J, Cammi R, Mennucci B, Cappelli C, Corni S (2002) Phys Chem Chem Phys 4: 5697
81. Corni S (2003) PhD Thesis, Scuola Normale Superiore, Pisa
82. Basilevsky MV, Voronin AJ (2002) J Phys-Condens Mat 14: 10389
83. Vener MV, Leontyev I, Dyakov YA, Basilevsky MV, Newton MA (2002) J Phys Chem B 106 13087
84. Marchi M, Borgis D, Levy N, Ballone P (2002) J Chem Phys 114: 4377
85. Ramirez R, Gebauer R, Mareschal M, Borgis D (2002) Phys Rev E 66: 31206
86. HaDuong T, Phan S, Marchi M, Borgis D (2002) J Chem Phys 117: 541
87. Frediani L, Cammi R, Corni S, Tomasi J (2003) J Chem Phys 120: 3893