Point-Charge Models for Molecules Derived from Least-Squares Fitting of the Electric Potential
- 1 January 1988
- book chapter
- Published by Elsevier
- Vol. 23, 87-130
- https://doi.org/10.1016/s0065-2199(08)60106-2
Abstract
No abstract availableThis publication has 55 references indexed in Scilit:
- Methylene GeometryScience, 1986
- Study of the orientation of thiourea adsorbed on aluminum oxide by tunneling spectroscopy. I. Determination of partial charges from molecular electrostatic potential calculations for thiourea and ureaPhysical Review B, 1985
- Potential‐Derived point‐charge model study of electrostatic interaction energies in some hydrogen‐bonded systemsInternational Journal of Quantum Chemistry, 1985
- Estimation of dimer coulombic intermolecular energy and site charge polarization by the potential-derived methodThe Journal of Physical Chemistry, 1985
- Lone-pair electronic effects on the calculated ab initio SCF-MO electric potential and the crystal structures of azabenzenesJournal of the American Chemical Society, 1983
- Calculated energy and conformation of clusters of benzene molecules and their relationship to crystalline benzeneActa Crystallographica Section A, 1980
- The electrostatic term in lattice-energy calculations: C2H2, CO2and C2N2Acta Crystallographica Section A, 1979
- A method of describing the charge distribution in simple moleculesJournal of the American Chemical Society, 1978
- Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acidThe Journal of Physical Chemistry, 1978
- Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a moleculeJournal of the American Chemical Society, 1970