article
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
Tetrahedron · 1980 · Vol. 36(22) · pp. 3219–3228
Johann Gasteiger✉(Technical University of Munich)Mario Marsili(Technical University of Munich)
Nonlinear Optical Materials ResearchCrystallography and molecular interactionsAdvanced Chemical Physics StudiesElectronegativityChemistryAtomic chargePartial chargeMolecular orbitalEqualization (audio)Formal chargeComputational chemistryMoleculeAtomic physics
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4,075
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2.12
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88%
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References
An Extended Hückel Theory. I. Hydrocarbons
The Journal of Chemical Physics · 1963 · 4,602 citations
A new model for calculating atomic charges in molecules
Tetrahedron Letters · 1978 · 604 citations
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Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
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