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CHELPG
CHELPG (CHarges from Electrostatic Potentials using a Grid-based method) is anatomic charge calculation scheme developed by Breneman and Wiberg, in…
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Related topics
Related topics
5 relations
Accessible surface area
Gaussian (software)
ORCA
Partial charge
Broader (1)
Computational chemistry
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
Minimally corrected partial atomic charges for non-covalent electrostatic interactions
Rebecca Efrat Hadad
,
R. Baer
2017
Corpus ID: 100290968
ABSTRACT We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential…
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2017
2017
Brasil Zn ( II )-Zn ( II ) and Cd ( II )-Cd ( II ) Metal-Substituted Phosphotriesterase ( pdPTE ) : Theoretical Analysis of the Structure the Active Site and Interaction with Phosphate Triester…
Marina Godinho
,
M. Chagas
,
W. Rocha
2017
Corpus ID: 4498433
Phosphotriesterases (PTEs) are enzymes with an active site that contains a binuclear metal center composed of ions such as Zn, Cd…
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2014
2014
Computational investigation of methamphetamine and its halogenated derivatives as the main source of pain and skin itching
J. Far
2014
Corpus ID: 97689871
The structures and stabilityof methamphetamine and its halogenated derivatives as the main causes of increasing blood pressure…
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2012
2012
A proposed palladium-catalyzed cycle for the epoxidation of alkenes
Marie V. Parkes
2012
Corpus ID: 92625590
Epoxides are an important chemical functional group, used in a wide variety of processes, from the small-scale production of…
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2008
2008
Calculo e interpretação de intensidades de bandas de transições fundamentais no infravermelho de clorofluormetanos utilizando o modelo CCFDF e cargas e dipolos atomicos ChelpG
T. F. Gomes
,
P. A. Vázquez
2008
Corpus ID: 170875920
Neste trabalho investigamos se as cargas e dipolos atomicos ajustados ao potencial eletrostatico (ChelpG) sao adequados para…
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2007
2007
Simulação de redes porosas metal-orgânicas usadas no armazenamento de gás natural
E. S. Leite
2007
Corpus ID: 104270785
The natural gas is mainly stored in vessels by its compression at very high pressure. This pressure can be decreased by the…
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2004
2004
Shrink, twist, ripple and melt: Studies of frustrated liquid crystals
J. Fernsler
2004
Corpus ID: 136984171
2004
2004
Characteristic Substituent-Shift Models for Carbon 1s Ionization Energies and Mean Dipole-Moment Derivatives
R. L. Haiduke
,
A. D. de Oliveira
,
N. Moreira
,
R. Bruns
2004
Corpus ID: 32310526
Characteristic substituent-shift models for carbon mean dipole-moment derivatives are determined for the halomethanes…
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2000
2000
An ab initio study of molecular charge distribution and electrostatic potentials: Role of hybridization displacement charge
Anil Kumar
,
P. Mishra
2000
Corpus ID: 15528855
Hybridization displacement charges (HDC), when combined with L6wdin charges, preserve SCF molecular dipole moments. One can…
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1997
1997
Towards the Design of Carnitine Acyltransferase Inhibitors: Modeling the Conformational Behavior of ( R )-Carnitine, ( R )-Acetylcarnitine, Morpholinium rings, and 2-Oxo-1,3,6-dioxazaphosphacinium…
Victor M. Rosas-García
1997
Corpus ID: 102905832
Full grid-search semiempirical calculations (AM1 and AM1/COSMO) on zwitterionic acetylcarnitine and carnitine, cationic…
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