Representation of the molecular electrostatic potential by a net atomic charge model
- 1 September 1981
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 2 (3) , 304-323
- https://doi.org/10.1002/jcc.540020312
Abstract
No abstract availableKeywords
This publication has 14 references indexed in Scilit:
- Intermolecular interactions in crystals of carboxylic acidsMolecular Physics, 1979
- Lattice dynamics of the ethylene crystal with interaction potentials from a b i n i t i o calculationsThe Journal of Chemical Physics, 1978
- Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acidThe Journal of Physical Chemistry, 1978
- Electronic Molecular Structure, Reactivity and Intermolecular Forces: An Euristic Interpretation by Means of Electrostatic Molecular PotentialsPublished by Elsevier ,1978
- Calculation of the crystal structures of hydrocarbons by molecular packing analysisComputers & Chemistry, 1977
- Improved simulation of liquid water by molecular dynamicsThe Journal of Chemical Physics, 1974
- The influence of polarization functions on molecular orbital hydrogenation energiesTheoretical Chemistry Accounts, 1973
- Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic OrbitalsThe Journal of Chemical Physics, 1969
- Analysis of Charge Distributions: Hydrogen FluorideThe Journal of Chemical Physics, 1964
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IThe Journal of Chemical Physics, 1955