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Incorporation Of Charge Transfer Into Classical Molecular Dynamics Force Fields With Applications In Physical Chemistry., Marielle Soniat
Incorporation Of Charge Transfer Into Classical Molecular Dynamics Force Fields With Applications In Physical Chemistry., Marielle Soniat
University of New Orleans Theses and Dissertations
The presence of charge transfer (CT) interactions is clear in a variety of systems. In CT, some electron density is shifted from one molecule to another (non-bonded) molecule. The importance of this CT interaction is unclear. Previous attempts to look at the conse- quences of CT required the use of ab initio molecular dynamics (AIMD), a computationally intensive method. Herein, a method for including CT in force field (FF) simulations is described. It is efficient, produces charges in agreement with AIMD, and prevents long- ranged CT.
This CT MD method has been applied to monatomic ions in water. When solvated, …