Molecular dynamics simulation with an ab initio potential energy function and finite element interpolation: The photoisomerization of cis-stilbene in solution

Journal of Chemical Physics

Volumn 108, Issue 21, 1998, Pages 8773-8781

  Berweger, Christian D ^a   Van Gunsteren, Wilfred F ^a   Müller Plathe, Florian ^a,b  

^a ETH ZURICH   (Switzerland)

^b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001422960     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475397     Document Type: Article

References (26)

1. J. A. Syage, W. R. Lambert, P. M. Felker, A. H. Zewail, and R. M. Hochstrasser, Chem. Phys. Lett. 88, 266 (1982).
2. J. A. Syage, P. M. Felker, and A. H. Zewail, J. Chem. Phys. 81, 4706 (1984).
3. B. I. Greene and R. C. Farrow, J. Chem. Phys. 78, 3336 (1983).
4. J. Schroeder, D. Schwarzer, J. Troe, and F. Voß, J. Chem. Phys. 93, 2393 (1990).
5. S. Abrash, S. Repinec, and R. M. Hochstrasser, J. Chem. Phys. 93, 1041 (1990).
6. L. Nikowa, D. Schwarzer, and J. Troe, J. Chem. Phys. 97, 4827 (1992).
7. J. K. Rice and A. P. Baronavski, J. Phys. Chem. 96, 3359 (1992).
8. L. Nikowa, D. Schwarzer, J. Troe, and J. Schroeder, Springer Ser. Chem. Phys. 55, 603 (1993).
9. D. C. Todd and G. R. Fleming, J. Chem. Phys. 98, 269 (1993).
10. J. Schroeder, D. Schwarzer, J. Troe, and P. Vöhringer, Chem. Phys. Lett. 218, 43 (1994).
11. J. Schroeder, J. Troe, and P. Vöhringer, Z. Phys. Chem. (Munich) 188, 287 (1995).
12. J. S. Baskin, L. Bañares, S. Pedersen, and A. H. Zewail, J. Phys Chem. 100, 11920 (1996).
13. V. D. Vachev, J. H. Frederick, B. A. Grishanin, V. N. Zadkov, and N. I. Koroteev, Chem. Phys. Lett. 215, 306 (1993).
14. V. D. Vachev, J. H. Frederick, B. A. Grishanin, V. N. Zadkov, and N. I. Koroteev, J. Phys. Chem. 99, 5247 (1995).
15. K. Bolton and S. Nordholm, Chem. Phys. 203, 101 (1996).
16. G. Gershinsky and E. Pollak, J. Chem. Phys. 105, 4388 (1996).
17. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990).
18. H. Liu, F. Müller-Plathe, and W. F. van Gunsteren. J. Chem. Phys. 102, 1722 (1995).
19. C. D. Berweger, W. F. van Gunsteren, and F. Müller-Plathe, J. Comput. Chem. 18, 1484 (1997).
20. C. D. Berweger (unpublished).
21. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. 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, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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, and J. A. Pople, GAUSSIAN 94, Revision C.3, Gaussian, Inc., Pittsburgh, PA 1995.
22. W. F. van Gunsteren, S. R. Billeter, A. A. Eising, P. H. Hünenberger, P. Krüger, A. E. Mark, W. R. P. Scott, and I. G. Tironi, Biomolecular Simulation: The GROMOS96 Manual and User Guide (vdf Hochschulverlag AG an der ETH Zürich, Zürich, 1996).
23. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
24. J.-P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 23, 327 (1977).
25. D. J. Tobias and C. L. Brooks III, J. Chem. Phys. 89, 5115 (1988).
26. M. Traetteberg and E. B. Frantsen, J. Mol. Struct. 26, 69 (1975).