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Partial charge

Known as: Partial, Partial atomic charge, Partial charges 
A partial charge is a non-integer charge value when measured in elementary charge units. Partial charge is more commonly called net atomic charge. It… 
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Related topics

Related topics

16 relations
CHELPGCNDO/2Chemical databaseDistributed multipole analysis

Broader (1)

Computational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2007
2007
Relations among Supersymmetric Lattice Gauge Theories via Orbifolding
We show how to derive Catterall's supersymmetric lattice gauge theories directly from the general principle of orbifolding… 
2007
2007
Quadratic Nonlinear Optical Response in Partially Charged Donor-Substituted Tetrathiafulvalene: From a Computational Investigation to a Rational Synthetic Feasibility
A computational (ZINDO) investigation is employed to estimate the molecular hyperpolarizability (β) of a [(TTF−NH2)8] (TTF… 
Highly Cited
2006
Highly Cited
2006
DFT modeling and spectroscopic study of metal-ligand bonding in La(III) complex of coumarin-3-carboxylic acid
2005
2005
Interaction of Na(I), Ni(II) and Cu(II) with 2-cyano-2-(hydroxyimino)acetic acid: Spectroscopic and theoretical studies
2004
2004
Analysis of the NMR Spin−Spin Coupling Mechanism Across a H−Bond: Nature of the H-Bond in Proteins
The NMR spin−spin coupling constants (SSCCs) across the H-bond in proteins are sensitive to the electronic structure of the H… 
2000
2000
Improving our understanding of molecular geometry and the VSEPR model through the ligand close-packing model and the analysis of electron density distributions
1998
1998
A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase. 2. Quantum Chemical Study of Complete Reaction Mechanism
Haloalkane dehalogenase is a bacterial enzyme, which catalyzes hydrolytic cleavage of the carbon−halogen bond of haloalkanes… 
1994
1994
New approach to the semiempirical calculation of atomic charges for polypeptides and large molecular systems
Starting from the bond polarization theory (BPT), a new semiempirical method for the calculation of net atomic charges is… 
Highly Cited
1994
Highly Cited
1994
Failure of net atomic charge models to represent the van der Waals envelope electric potential of n‐alkanes
Traditional net atomic charge models were found unsatisfactory for representing the molecular electric potential (MEP) of n… 
Highly Cited
1990
Highly Cited
1990
Molecular simulation of water along the liquid–vapor coexistence curve from 25 °C to the critical point
Previous work has shown that the simple point‐charge (SPC) model can represent the experimental dielectric constant of water. In… 
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