A theoretical examination of solvatochromism and solute-solvent structuring in simple alkyl carbonyl compounds. Simulations using statistical mechanical free energy perturbation methods

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Bibliographic Details
Published in:Journal of the American Chemical Society 1990-10, Vol.112 (21), p.7515-7524
Main Authors: DeBolt, Stephen E, Kollman, Peter A
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Effects of atomic and molecular interactions on electronic structure
Electronic structure of atoms, molecules and their ions: theory
Environmental and solvent effects
Exact sciences and technology
Physics
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ISSN:0002-7863
1520-5126
DOI:10.1021/ja00177a010