IMOMM: A new integratedab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Reference17 articles.
1. Ab initio calculations of transition-metal organometallics: structure and molecular properties
2. Ab initio molecular orbital studies of catalytic elementary reactions and catalytic cycles of transition-metal complexes
3. Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
4. Free energy calculations: Applications to chemical and biochemical phenomena
5. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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