An efficient approach to calculation of zero‐flux atomic surfaces and generation of atomic integration data
- 1 November 1995
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 16 (11) , 1394-1404
- https://doi.org/10.1002/jcc.540161108
Abstract
No abstract availableKeywords
This publication has 14 references indexed in Scilit:
- Automatic numerical integration techniques for polyatomic moleculesThe Journal of Chemical Physics, 1994
- An analytical expression for interatomic surfaces in the theory of atoms in moleculesTheoretical Chemistry Accounts, 1994
- Electron flow and electronegativity equalization in the process of bond formationThe Journal of Chemical Physics, 1993
- Rapid evaluation of atomic properties with mixed analytical/numerical integrationChemical Physics Letters, 1993
- Electronegativities in situ, bond hardnesses, and charge-transfer components of bond energies from the topological theory of atoms in moleculesJournal of the American Chemical Society, 1993
- Topological properties of electron density in search of steric interactions in molecules: electronic structure calculations on ortho-substituted biphenylsJournal of the American Chemical Society, 1992
- Covalent bond orders in the topological theory of atoms in moleculesJournal of the American Chemical Society, 1991
- Partitioning of electronic properties in two‐center, one‐electron coulombic systemsInternational Journal of Quantum Chemistry, 1990
- Calculation of the average properties of atoms in molecules. IIJournal of Computational Chemistry, 1982
- Calculation of the average properties of atoms in moleculesJournal of Physics B: Atomic and Molecular Physics, 1981