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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

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Reference TypeJournal (article/letter/editorial)
TitleDetermining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
JournalJournal of Computational Chemistry
AuthorsBreneman, Curt M.Author
Wiberg, Kenneth B.Author
Year1990 (April)Volume11
Issue3
PublisherWiley
DOIdoi:10.1002/jcc.540110311Search in ResearchGate
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Mindat Ref. ID3145535Long-form Identifiermindat:1:5:3145535:0
GUID0
Full ReferenceBreneman, 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
Plain TextBreneman, 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
In(1990, April) Journal of Computational Chemistry Vol. 11 (3) Wiley

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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
Wiberg, Kenneth B., Breneman, Curt M. (1990) Substituent effects. 1. Methyl derivatives. Journal Of The American Chemical Society, 112 (24) 8765-8775 doi:10.1021/ja00180a019
Wiberg, Kenneth B., Breneman, Curt M. (1992) Resonance interactions in acyclic systems. 3. Formamide internal rotation revisited. Charge and energy redistribution along the C-N bond rotational pathway. Journal Of The American Chemical Society, 114 (3) 831-840 doi:10.1021/ja00029a005
Wiberg, Kenneth B., Hadad, Christopher M., LePage, Teresa J., Breneman, Curt M., Frisch, Michael J. (1992) Analysis of the effect of electron correlation on charge density distributions. The Journal of Physical Chemistry, 96 (2). 671-679 doi:10.1021/j100181a030
Wiberg, Kenneth B., Wang, Yi-Gui (2004) Conformational energies for 2-substituted butanes. Journal of Computational Chemistry, 25 (9). 1127-1132 doi:10.1002/jcc.20036
Auffinger, P., Wipff, G. (1990) High temperature annealed molecular dynamics simulations as a tool for conformational sampling. Application to the bicyclic ?222? cryptand. Journal of Computational Chemistry, 11 (1). 19-31 doi:10.1002/jcc.540110103
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
Rauhut, Guntram, Clark, Timothy (1993) Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations. Journal of Computational Chemistry, 14 (5). 503-509 doi:10.1002/jcc.540140502
Rico, J. Fernández, López, R., Ema, I., Ramírez, G. (2004) Electrostatic potentials and fields from density expansions of deformed atoms in molecules. Journal of Computational Chemistry, 25 (11). 1347-1354 doi:10.1002/jcc.20061
Richard, Ann M. (1991) Quantitative comparison of molecular electrostatic potentials for structure-activity studies. Journal of Computational Chemistry, 12 (8). 959-969 doi:10.1002/jcc.540120809
Wheatley, Richard J., Mitchell, John B. O. (1994) Gaussian multipoles in practice: Electrostatic energies for intermolecular potentials. Journal of Computational Chemistry, 15 (11). 1187-1198 doi:10.1002/jcc.540151102
 
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