Fock-Matrix Corrections in Density Functional Theory and Use in Embedded Mean-Field Theory
Author:
Affiliation:
1. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom
2. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States
Funder
Office of Naval Research
Army Research Laboratory
Toyota Group
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00685
Reference106 articles.
1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
2. 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
3. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
4. QM/MM studies of enzymes
5. QM/MM Methods for Biomolecular Systems
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