Effective generation of molecular cavities in polarizable continuum model by DefPol procedure

Journal of Computational Chemistry

Volumn 20, Issue 16, 1999, Pages 1693-1701

  Pomelli, Christian Silvio ^a   Tomasi, Jacopo ^a   Cossi, Maurizio ^b   Barone, Vincenzo ^b  

^a UNIVERSITY OF PISA   (Italy)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

Molecular surface; Polarizable continuum model; Solvation

Indexed keywords

EID: 84962409068     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199912)20:16<1693::AID-JCC2>3.0.CO;2-B     Document Type: Article

References (33)

1. Strain, M. C; Scuseria, G. E.; Frisch, M. J. Science 1996, 271, 51.
2. White, C. A.; Johnson, B. C.; Gill, P.M. W.; Head-Goidon, M. Chem Phys Lett 1996, 253, 268.
3. Tomasi, J.; Persico, M. Chem Rev 1994, 94, 2027.
4. Rivail, J. L.; Rinaldi, D.; Ruiz-Lopez, M. F. In Computational Chemistry: Review of Current Trends; Lecszynsky, J., Ed.; World Scientific: Singapore, 1995.
5. Cramer, C. J.; Truhlar, D. J. In Review of Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1995.
6. Miertus, S.; Scrocco, E.; Tomasi, J. Chem Phys 1981, 55, 117.
7. Klamt, A.; Schüürman, G. J Chem Soc Perkin Trans 1993, 2, 799.
8. Amovilli, C.; Barone, V; Cammi, R.; Cances, E.; Cossi, M.; Mennucci, B.; Pomelli, C.; Tomasi, J. Adv Quantum Chem 1998, 32, 227.
9. Cossi, M.; Barone, V.; Cammi, R; Tomasi, J. Chem Phys Lett 1996, 255, 327.
10. Barone, V.; Cossi, M.; Tomasi, J. J Chem Phys 1997, 107, 3210.
11. Cancés, E.; Mennucci, B.; Tomasi, J. J Chem Phys 1997, 107, 3032.
12. Cancés, E.; Mennucci, B.; Tomasi, J. J Chem Phys 1998, 109, 260.
13. Barone, V; Cossi, M. J Phys Chem A 1998, 102, 1995.
14. Cossi, M.; Barone, V. J Chem Phys 1998, 109, 6246.
15. Rega, N.; Cossi, M.; Barone, V. Chem Phys Lett 1998, 293, 221.
16. Scalmani, G.; Barone, V. Chem Phys Lett 1999, 301, 263.
17. Rega, N.; Cossi, M.; Barone, V.; Pomelli, C S.; Tomasi, J. Int J Quantum Chem 1999, 73, 219.
18. Pomelli, C. S.; Tomasi, J. Theor Chem Acc 1998, 99, 34.
19. Pomelli, C. S.; Tomasi, J. J Comput Chem 1998, 19, 1758.
20. Pascual-Ahuir, J. L.; Silla, E.; Tomasi, J.; Bonaccorsi, R. J Comput Chem 1987, 8, 778.
21. Frisch, M. J., Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C; Farkas, O.; Tomasi, J.; Barone, V; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, L.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 99, Development Version (Revision A.8); Gaussian, Inc.: Pittsburgh, PA, 1998.
22. Dapprich, S.; Komaroni, I.; Byun, K. S.; Morokuma, K.; Frisch, M. J. J Mol Struct (Theochem) 1999, 462, 1.
23. Herbison-Evans, D. Technical Report TR94-487; Basser Department of Computer Science, University of Sidney: Sidney, Australia.
24. Luque, F.; Bachs, M.; Aleman, C.; Orozco, M. J Comput Chem 1996, 17, 806.
25. Pierotti, R. A. Chem Rev 1976, 76, 717.
26. Claverie, P. In Intermolecular Interactions: From Diatomics to Biomolecules; Pullman, B., Ed.; Wiley: Chichester, U.K., 1978.
27. Fions, F. M.; Tomasi, J.; Pascual Ahuir, J. L. J Comput Chem 1991, 12, 784.
28. Caillet, J.; Claverie, P. Acta Crystallogr B 1978, 34, 3266.
29. Foresman, J. B.; Frisch, M. J. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian, Inc.: Pittsburgh, PA, 1996.
30. Adamo, C.; Barone, V. J Chem Phys 1999, 110, 6158.
31. Rappé, A. K.; Goddard III, W. A. J Phys Chem 1991, 95, 3358.
32. Klamt, A.; Jonas, V. J Chem Phys 1996, 150, 9972.
33. Galpem, E. G.; Pinyaskin, V. V.; Stankevich, I. V.; Chernozatonskii, L. A. J Phys Chem B 1997, 101, 705.