Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory-Reference-Cited by-同舟云学术

Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory

Published:1995-12 Issue:12 Volume:16 Page:1483-1506
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

St.-Amant Alain,Cornell Wendy D.,Kollman Peter A.,Halgren Thomas A.

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference99 articles.

1. and Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.

2. Inhomogeneous Electron Gas

3. and Eds. Density Functional Methods in Chemistry, Springer-Verlag, New York, 1991.

4. and Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.

5. Theoretical study of the structure and binding of iron clusters:Fen(n≤5)

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