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Volumn 53, Issue 8, 1997, Pages 1325-1346

Quantum chemistry based force fields for soft matter

Author keywords

Force fields; Liquid crystal; Modeling; Quantum chemistry

Indexed keywords


EID: 0001488030     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/s1386-1425(97)00034-6     Document Type: Article
Times cited : (15)

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    • This statement needs to be qualified somewhat. In particular, it is clear that the condensed phase environment of a molecule can modify the intramolecular potential energy landscape (e.g. by changing the molecular charge distribution), implying a modification of force field parameters. We have not attempted to estimate or incorporate such effects, except to the extent that they can be subsumed into the mean field potential Indeed, one can define the mean field potential so as to include all such condensed phase effects, but this gains us little without a procedure for estimating the form and magnitude of such effects, which we lack at present.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.