A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers-Reference-Cited by-同舟云学术

A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers

Published:1986-12 Issue:6 Volume:7 Page:718-730
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Singh U. Chandra,Kollman Peter A.

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference25 articles.

1. Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization

2. The effect of temperature and solvent environment on the conformational stability of 11-cis-retinal

3. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

4. An empirical valence bond approach for comparing reactions in solutions and in enzymes

5. Conformational analysis. XC. Calculation of the structures of hydrocarbons containing delocalized electronic systems by the molecular mechanics method

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