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Polarization and Charge-Transfer Effects in Aqueous Solution via Ab Initio QM/MM Simulations

✍ Scribed by Mo, Yirong; Gao, Jiali


Book ID
125537369
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
118 KB
Volume
110
Category
Article
ISSN
0022-3654

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## Abstract The hydration structure of Cr^2+^ has been studied using molecular dynamics (MD) simulations including three‐body corrections and combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) MD simulations at the Hartree‐Fock level. The structural properties are determined in