## Abstract __We present an integrated computational tool, rooted in density functional theory, the polarizable continuum model, and classical molecular dynamics employing spherical boundary conditions, to study the spectroscopic observables of molecules in solution. As a test case, a modified OPLS
Molecular properties in liquid phase
β Scribed by L.M. Sese; M. Fernandez
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 251 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0022-2860
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