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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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16 relations
CHELPG
CNDO/2
Chemical database
Distributed multipole analysis
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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
P. Damgaard
,
So Matsuura
2007
Corpus ID: 15471961
We show how to derive Catterall's supersymmetric lattice gauge theories directly from the general principle of orbifolding…
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2007
2007
Quadratic Nonlinear Optical Response in Partially Charged Donor-Substituted Tetrathiafulvalene: From a Computational Investigation to a Rational Synthetic Feasibility
J. Lamère
,
I. Malfant
,
+7 authors
K. Clays
2007
Corpus ID: 73703773
A computational (ZINDO) investigation is employed to estimate the molecular hyperpolarizability (β) of a [(TTF−NH2)8] (TTF…
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Highly Cited
2006
Highly Cited
2006
DFT modeling and spectroscopic study of metal-ligand bonding in La(III) complex of coumarin-3-carboxylic acid
T. Mihaylov
,
N. Trendafilova
,
I. Kostova
,
I. Georgieva
,
G. Bauer
2006
Corpus ID: 32375430
2005
2005
Interaction of Na(I), Ni(II) and Cu(II) with 2-cyano-2-(hydroxyimino)acetic acid: Spectroscopic and theoretical studies
K. Malek
,
H. Kozłowski
,
L. Proniewicz
2005
Corpus ID: 13814978
2004
2004
Analysis of the NMR Spin−Spin Coupling Mechanism Across a H−Bond: Nature of the H-Bond in Proteins
T. Tuttle
,
J. Gräfenstein
,
Anan Wu
,
and Elfi Kraka
,
D. Cremer
2004
Corpus ID: 1100067
The NMR spin−spin coupling constants (SSCCs) across the H-bond in proteins are sensitive to the electronic structure of the H…
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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
R. Gillespie
2000
Corpus ID: 41856256
1998
1998
A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase. 2. Quantum Chemical Study of Complete Reaction Mechanism
M. Kutý
,
J. Damborský
,
M. Prokop
,
J. Koča
Journal of chemical information and computer…
1998
Corpus ID: 6189597
Haloalkane dehalogenase is a bacterial enzyme, which catalyzes hydrolytic cleavage of the carbon−halogen bond of haloalkanes…
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1994
1994
New approach to the semiempirical calculation of atomic charges for polypeptides and large molecular systems
U. Sternberg
,
F. Koch
,
M. Möllhoff
Journal of Computational Chemistry
1994
Corpus ID: 5227353
Starting from the bond polarization theory (BPT), a new semiempirical method for the calculation of net atomic charges is…
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Highly Cited
1994
Highly Cited
1994
Failure of net atomic charge models to represent the van der Waals envelope electric potential of n‐alkanes
Donald E. Williams
Journal of Computational Chemistry
1994
Corpus ID: 42295799
Traditional net atomic charge models were found unsatisfactory for representing the molecular electric potential (MEP) of n…
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Highly Cited
1990
Highly Cited
1990
Molecular simulation of water along the liquid–vapor coexistence curve from 25 °C to the critical point
J. D. de Pablo
,
J. Prausnitz
,
Henry J. Strauch
,
P. Cummings
1990
Corpus ID: 8275612
Previous work has shown that the simple point‐charge (SPC) model can represent the experimental dielectric constant of water. In…
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