Development of a model that contains both multipole moments and gaussians for the calculation of molecular electrostatic potentials
Author:
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Reference16 articles.
1. and Eds. Chemical Applications of Atomic and Molecular Electrostatic Potentials (Plenum, New York, 1981).
2. Determinants of molecular reactivity as criteria for predicting toxicity: problems and approaches.
3. A finite expansion method for the calculation and interpretation of molecular electrostatic potentials
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1. Incorporation of reaction field effects into density functional calculations for molecules of arbitrary shape in solution;Biophysical Chemistry;1994-08
2. Rapid evaluation of molecular electrostatic potential maps by simple analytical functions. Extension to compounds containing π electron systems;Journal of Molecular Structure: THEOCHEM;1993-09
3. The Extramolecular Electrostatic Potential. An Indicator of the Chemical Reactivity;Theoretical Models of Chemical Bonding;1991
4. On the use of AM1 and MNDO wave functions to compute accurate electrostatic charges;Journal of Computational Chemistry;1990-09
5. Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction;Journal of Computational Chemistry;1990-05
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