Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field

Journal of Computational Chemistry

Volumn 22, Issue 13, 2001, Pages 1340-1352

  Price, Melissa L P ^a   Ostrovsky, Dennis ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

Esters; Liquid state; Nitriles; Nitroalkanes; OPLS force field

Indexed keywords

EID: 0035478357     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.1092     Document Type: Article

References (4)

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2. Kaminski, G.; Duffy, E. M.; Matsui, T.; Jorgensen, W. L. J Phys Chem 1994, 98, 13077.
3. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J Am Chem Soc 1996, 118, 11225.
4. Price, D. J.; Roberts, J. D.; Jorgensen, W. L. J Am Chem Soc 1998, 120, 9672.