Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Empirical Valence Bond mapping potential

An efficient method, which is an extension to enzymatic reactions of the approach to solvent effects by Warshel [42], consists of starting from ab initio computations on the reactants and products, or on model molecules in the case of a macromolecule, and incorporating them in the whole system by means of the Empirical Valence Bond mapping potential [43],... [Pg.127]

Valence bond diagrams, for SN2 reactions, 60 Valence bond (VB) model for diatomic molecules, 15-22 empirical (EVB), 58-59 EVB mapping potential, 87, 88... [Pg.236]

See other pages where Empirical Valence Bond mapping potential is mentioned: [Pg.229]    [Pg.407]   
See also in sourсe #XX -- [ Pg.127 ]



SEARCH



Bond potential

Bonding potentials

Empirical potential

Empirical valence bond

Potential maps

Valence map

© 2024 chempedia.info