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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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Papers overview

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2017
2017
In this work, we demonstrate a simple and atom-economic method for preparation of a novel hydrophobic ionic liquid (IL) from… 
2014
2014
El cemento y sus derivados, como los mortero o el hormigon, son generalmente considerados materiales de bajo nivel tecnologico. A… 
2012
2012
Epoxides are an important chemical functional group, used in a wide variety of processes, from the small-scale production of… 
2012
2012
FT-IR, Raman, and NMR spectra of phenoxyacetic acid and its sodium salt were recorded and analyzed. Optimized geometrical… 
Highly Cited
1998
Highly Cited
1998
Four methods for deriving partial atomic charges from the quantum chemical electrostatic potential (CHELP, CHELPG, Merz‐Kollman… 
1997
1997
Carbon 1s electron binding energies determined by X-ray photoelectron spectroscopy and mean dipole moment derivatives obtained… 
Highly Cited
1997
Highly Cited
1997
We have studied the dynamic properties of acetylcholinesterase dimer from Torpedo californica liganded with tacrine (AChE−THA) in… 
Highly Cited
1993
Highly Cited
1993
Atomic charges were obtained from ab initio molecular orbital calculations using a variety of procedures to compare them and…