Effect of Hydration on the Barrier to Internal Rotation in Formamide. Quantum Mechanical Calculations Including Explicit Solvent and Continuum Models
Author:
Affiliation:
1. Department of Chemistry, University of Manchester, Manchester, M13 9PL, U.K.
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,General Engineering
Link
https://pubs.acs.org/doi/pdf/10.1021/jp952896d
Reference38 articles.
1. Fast geometry optimizationin self-cosistent reaction field computations on solvated molecules
2. Lamé's functions and ellipsoidal harmonics for use in chemical physics
3. Énergie libre d’une distribution de charges électriques séparée d’un milieu diélectrique infini par une cavité ellipsoïdale quelconque, application à l’étude de la solvation des molécules
4. Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
5. Molecular Dynamics and Free Energy Perturbation Study of Spherand Complexation with Metal Ions Employing Additive and Nonadditive Force Fields
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