Atomic charges derived from electrostatic potentials: A detailed study
- 1 September 1987
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 8 (6), 894-905
- https://doi.org/10.1002/jcc.540080616
Abstract
No abstract availableKeywords
This publication has 12 references indexed in Scilit:
- An approach to computing electrostatic charges for moleculesJournal of Computational Chemistry, 1984
- Stabilization of methyl anions by first‐row substituents. The superiority of diffuse function‐augmented basis sets for anion calculationsJournal of Computational Chemistry, 1982
- Efficient and accurate calculation of anion proton affinitiesJournal of the American Chemical Society, 1981
- Representation of the molecular electrostatic potential by a net atomic charge modelJournal of Computational Chemistry, 1981
- Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acidThe Journal of Physical Chemistry, 1978
- The influence of polarization functions on molecular orbital hydrogenation energiesTheoretical Chemistry Accounts, 1973
- Partitioning and characterization of molecular charge distributionsJournal of the American Chemical Society, 1971
- Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a moleculeJournal of the American Chemical Society, 1970
- Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic OrbitalsThe Journal of Chemical Physics, 1969
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IThe Journal of Chemical Physics, 1955