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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 areaGaussian (software)ORCAPartial charge

Broader (1)

Computational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
A simple method for preparation of a novel hydrophobic ionic liquid with a per-fluoro-tert-butoxide anion
In this work, we demonstrate a simple and atom-economic method for preparation of a novel hydrophobic ionic liquid (IL) from… 
2012
2012
A proposed palladium-catalyzed cycle for the epoxidation of alkenes
Epoxides are an important chemical functional group, used in a wide variety of processes, from the small-scale production of… 
2012
2012
Theoretical and Experimental Studies on Alkali Metal Phenoxyacetates
Optimized geometrical structures of alkali metal phenoxyacetates were obtained using B3LYP/6-311 
2006
2006
Molecular Modeling of the Thermophysical and Transport Properties of Ionic Liquids
by Cesar Cadena Ionic liquids (ILs) are an exciting class of compounds with unique properties that makes them attractive for… 
2004
2004
Shrink, twist, ripple and melt: Studies of frustrated liquid crystals
2004
2004
Characteristic Substituent-Shift Models for Carbon 1s Ionization Energies and Mean Dipole-Moment Derivatives
Characteristic substituent-shift models for carbon mean dipole-moment derivatives are determined for the halomethanes… 
1999
1999
A Simple Potential Model Criterion for the Quality of Atomic Charges
The simple potential model has been shown to be useful in relating core electron binding energies measured in the X-ray region… 
1997
1997
Core Electron Energies, Infrared Intensities, and Atomic Charges
Carbon 1s electron binding energies determined by X-ray photoelectron spectroscopy and mean dipole moment derivatives obtained… 
1995
1995
Comparison of potential‐derived charge and atomic multipole models in calculating electrostatic potentials and energies of some nucleic acid bases and pairs
We compare the electrostatic potential surrounding several natural and synthetic nucleic acid bases calculated using an atom… 
Highly Cited
1993
Highly Cited
1993
Computing molecular electrostatic potentials with the PRISM algorithm
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