Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds

Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds

A class II valence force field covering a broad range of organic molecules has been derived employing ab initio quantum mechanical "observables." The procedure includes selecting representative molecules and molecular structures, and systematically sampling their energy surfaces as describ...

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Veröffentlicht in:Journal of computational chemistry. - 1984. - 22(2001), 15 vom: 30. Nov., Seite 1782-1800
1. Verfasser: Ewig, Carl S. (VerfasserIn)
Weitere Verfasser: Berry, Rajiv, Dinur, Uri, Hill, Jörg-Rüdiger, Hwang, Ming-Jing, Li, Haiying, Liang, Chris, Maple, Jon, Peng, Zhengwei, Stockfisch, Thomas P., Thacher, Thomas S., Yan, Lisa, Ni, Xiangshan, Hagler, Arnold T.
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2001
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article