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Woods, Robert J., Khalil, Maged, Pell, Wendy, Moffat, Steven H., Smith, Vedene H. (1990) Derivation of net atomic charges from molecular electrostatic potentials. Journal of Computational Chemistry, 11 (3). 297-310 doi:10.1002/jcc.540110304

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Reference TypeJournal (article/letter/editorial)
TitleDerivation of net atomic charges from molecular electrostatic potentials
JournalJournal of Computational Chemistry
AuthorsWoods, Robert J.Author
Khalil, MagedAuthor
Pell, WendyAuthor
Moffat, Steven H.Author
Smith, Vedene H.Author
Year1990 (April)Volume11
Issue3
PublisherWiley
DOIdoi:10.1002/jcc.540110304Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3145528Long-form Identifiermindat:1:5:3145528:0
GUID0
Full ReferenceWoods, Robert J., Khalil, Maged, Pell, Wendy, Moffat, Steven H., Smith, Vedene H. (1990) Derivation of net atomic charges from molecular electrostatic potentials. Journal of Computational Chemistry, 11 (3). 297-310 doi:10.1002/jcc.540110304
Plain TextWoods, Robert J., Khalil, Maged, Pell, Wendy, Moffat, Steven H., Smith, Vedene H. (1990) Derivation of net atomic charges from molecular electrostatic potentials. Journal of Computational Chemistry, 11 (3). 297-310 doi:10.1002/jcc.540110304
In(1990, April) Journal of Computational Chemistry Vol. 11 (3) Wiley

See Also

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Khalil, Maged, Woods, Robert J., Weaver, Donald F., Smith, Vedene H. (1991) An examination ofintermolecular andintramolecular hydrogen bonding in biomolecules by AM1 and MNDO/M semiempirical molecular orbital studies. Journal of Computational Chemistry, 12 (5). 584-593 doi:10.1002/jcc.540120508
Su, Zhengwei (1993) New method for the derivation of net atomic charges from the electrostatic potential. Journal of Computational Chemistry, 14 (9). 1036-1041 doi:10.1002/jcc.540140905
Davis, M. E., McCammon, J. A. (1990) Calculating electrostatic forces from grid-calculated potentials. Journal of Computational Chemistry, 11 (3). 401-409 doi:10.1002/jcc.540110315
Chirlian, Lisa Emily, Francl, Michelle Miller (1987) Atomic charges derived from electrostatic potentials: A detailed study. Journal of Computational Chemistry, 8 (6). 894-905 doi:10.1002/jcc.540080616
Besler, Brent H., Merz, Kenneth M., Kollman, Peter A. (1990) Atomic charges derived from semiempirical methods. Journal of Computational Chemistry, 11 (4). 431-439 doi:10.1002/jcc.540110404
Ferenczy, Gyorgy G., Reynolds, Christopher A., Richards, W. Graham (1990) Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison withab initio values. Journal of Computational Chemistry, 11 (2). 159-169 doi:10.1002/jcc.540110202
Westbrook, John D., Levy, Ronald M., Krogh-Jespersen, Karsten (1992) Molecular electrostatic potentials and partial atomic charges from correlated wave functions: Applications to the electronic ground and excited states of 3-methylindole. Journal of Computational Chemistry, 13 (8). 979-989 doi:10.1002/jcc.540130808
Francl, Michelle Miller, Carey, Christina, Chirlian, Lisa Emily, Gange, David M. (1996) Charges fit to electrostatic potentials. II. Can atomic charges be unambiguously fit to electrostatic potentials?. Journal of Computational Chemistry, 17 (3). 367-383 doi:10.1002/(sici)1096-987x(199602)17:3<367::aid-jcc11>3.0.co;2-h
Wang, Bingze, Ford, George P. (1994) Atomic charges derived from a fast and accurate method for electrostatic potentials based on modified AM1 calculations. Journal of Computational Chemistry, 15 (2). 200-207 doi:10.1002/jcc.540150210
Breneman, Curt M., Wiberg, Kenneth B. (1990) Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis. Journal of Computational Chemistry, 11 (3). 361-373 doi:10.1002/jcc.540110311
Cox, S. R., Williams, D. E. (1981) Representation of the molecular electrostatic potential by a net atomic charge model. Journal of Computational Chemistry, 2 (3). 304-323 doi:10.1002/jcc.540020312
 
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