ISSN:
1572-8951
Keywords:
Molecular mechanics
;
transition state
;
force field
;
RFF
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The attributes of a general molecular mechanics force field needed for the study of chemical reactions are described. This attribute set is referred to as a reaction force field (RFF). The functional forms of a first generation reaction force field, RFF1, are presented along with illustrative transition state geometries, activation energies, and reaction coordinate imaginary frequencies.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1008264127580
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