Atomic charges in molecular mechanical force fields: A theoretical insight
Author:
Publisher
American Physical Society (APS)
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevE.64.026703/fulltext
Reference25 articles.
1. Charge Distributions and Chemical Effects
2. Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acid
3. Representation of the molecular electrostatic potential by a net atomic charge model
4. An approach to computing electrostatic charges for molecules
5. Atomic charges derived from electrostatic potentials: A detailed study
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