QM/MMpol: A Consistent Model for Solute/Solvent Polarization. Application to the Aqueous Solvation and Spectroscopy of Formaldehyde, Acetaldehyde, and Acetone
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry
- Vol. 100 (34) , 14492-14507
- https://doi.org/10.1021/jp960690m
Abstract
No abstract availableKeywords
This publication has 51 references indexed in Scilit:
- A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid waterJournal of Computational Chemistry, 1996
- An Automated Procedure for Simulating Chemical Reactions in Solution. Application to the Decarboxylation of 3-Carboxybenzisoxazole in WaterJournal of the American Chemical Society, 1995
- An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force FieldsThe Journal of Physical Chemistry, 1994
- Theoretical study of hydrogen-bonded formaldehyde-water complexesThe Journal of Physical Chemistry, 1993
- Calculation of solvation free energies using a density functional/molecular dynamics coupled potentialThe Journal of Physical Chemistry, 1993
- Comparison of the hybrid AM1/TIP3P and the OPLS functions through Monte Carlo simulations of acetic acid in waterThe Journal of Physical Chemistry, 1992
- A molecular dynamics study of polarizable waterMolecular Physics, 1989
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984
- Microwave spectral tables II. Triatomic moleculesJournal of Physical and Chemical Reference Data, 1978
- Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozymeJournal of Molecular Biology, 1976