Incorporation of Charge Transfer into Classical Molecular Dynamics Force Fields with Applications in Physical Chemistry.
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...
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| Format: | Others |
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ScholarWorks@UNO
2014
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| Online Access: | http://scholarworks.uno.edu/td/1945 http://scholarworks.uno.edu/cgi/viewcontent.cgi?article=2983&context=td |