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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… Expand
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Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
In this work, we demonstrate a simple and atom-economic method for preparation of a novel hydrophobic ionic liquid (IL) from… Expand
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2015
2015
The paper focuses on the problem of electrostatic interactions in molecular dynamics simulations of thermal prop- erties of… Expand
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2014
2014
El cemento y sus derivados, como los mortero o el hormigon, son generalmente considerados materiales de bajo nivel tecnologico. A… Expand
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2012
2012
FT-IR, Raman, and NMR spectra of phenoxyacetic acid and its sodium salt were recorded and analyzed. Optimized geometrical… Expand
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2012
2012
Epoxides are an important chemical functional group, used in a wide variety of processes, from the small-scale production of… Expand
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2011
2011
The effect of light metal (M = Li, Be, Mg, and Al) decoration on the stability of metal organic framework MOF-5 and its hydrogen… Expand
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2006
2006
by Cesar Cadena Ionic liquids (ILs) are an exciting class of compounds with unique properties that makes them attractive for… Expand
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1997
1997
Carbon 1s electron binding energies determined by X-ray photoelectron spectroscopy and mean dipole moment derivatives obtained… Expand
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Highly Cited
1997
Highly Cited
1997
We have studied the dynamic properties of acetylcholinesterase dimer from Torpedo californica liganded with tacrine (AChE−THA) in… Expand
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… Expand