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Derivation of Class II Force Fields. 7. Nonbonded Force Field Parameters for Organic Compounds

✍ Scribed by Ewig, Carl S.; Thacher, Thomas S.; Hagler, Arnold T.

Book ID
121356843
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
370 KB
Volume
103
Category
Article
ISSN
0022-3654

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V these coupling and anharmonic contributions. Both force field representations are assessed in terms of their ability to fit the observables. They have also been tested by calculating the properties of 11 stationary states of these amide molecules. Optimized structures, vibrational frequencies, and

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The methodology for deriving class II force fields has been applied to acetal, hemiacetal, and carbohydrate compounds. A set of eighteen model compounds containing one or more anomeric centers was selected for generating the quantum mechanical energy surface, from which the force field was derived a