A hybrid quantum mechanical force field molecular dynamics simulation of liquid methanol: Vibrational frequency shifts as a probe of the quantum mechanical/molecular mechanical coupling

Journal of Chemical Physics

Volumn 104, Issue 18, 1996, Pages 7261-7269

  Wang, Jian ^a   Boyd, Russell J ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001600699     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471439     Document Type: Article

References (3)

1. J. Åqvist and A. Warshel, Chem. Rev. 93, 2523 (1993), and references therein.
2. T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993).
3. G. Alagona, P. Desmeules, C. Ghio, and P. A. Kollman, J. Am. Chem. Soc. 106, 3623 (1984).