Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems-Reference-Cited by-同舟云学术

Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems

Published:2010-08-26 Issue:37 Volume:114 Page:10225-10233
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Chen De-Li¹,Stern Abraham C.¹,Space Brian¹,Johnson J. Karl¹

Affiliation:

1. National Energy Technology Laboratory, Pittsburgh, Pennsylvania, 15236, Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania, 15261, and Department of Chemistry, University of South Florida, Tampa Florida 33620

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp103944q

Reference48 articles.

1. Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

2. Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acid

3. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

4. Representation of the molecular electrostatic potential by a net atomic charge model

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