Charges derived from distributed multipole series
- 1 October 1991
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 12 (8) , 913-917
- https://doi.org/10.1002/jcc.540120802
Abstract
No abstract availableKeywords
This publication has 15 references indexed in Scilit:
- On the use of AM1 and MNDO wave functions to compute accurate electrostatic chargesJournal of Computational Chemistry, 1990
- Partial charges by multipole constraint. Application to the amino acidsJournal of Computational Chemistry, 1990
- Atomic charges derived from semiempirical methodsJournal of Computational Chemistry, 1990
- Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunctionJournal of Computational Chemistry, 1990
- Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysisJournal of Computational Chemistry, 1990
- Derivation of net atomic charges from molecular electrostatic potentialsJournal of Computational Chemistry, 1990
- Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison with ab initio valuesJournal of Computational Chemistry, 1990
- Distributed multipole analysis, or how to describe a molecular charge distributionChemical Physics Letters, 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