SIMOMM: An Integrated Molecular Orbital/Molecular Mechanics Optimization Scheme for Surfaces
Author:
Affiliation:
1. Air Force Institute of Technology, Wright-Patterson AFB, Ohio 45433
2. Department of Chemistry, Iowa State University, Ames, Iowa 50011
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp982600e
Reference12 articles.
1. Acetylene reaction with the Si(111) surface: A semiempirical quantum chemical study
2. IMOMM: A new integratedab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states
3. Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts
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