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electron density

National Institutes of Health

Papers overview

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Highly Cited
2017
Highly Cited
2017
An electron density (ED)-based methodology is developed for the automatic identification of intermolecular interactions using pro… 
Highly Cited
2011
Highly Cited
2011
Department of Crystallography, Faculty of Chemistry, A. Mickiewicz University, 60-780 Poznan, Poland, Center for… 
Highly Cited
2011
Highly Cited
2011
a) fluorine is the mostelectronegative element, with a Pauling electronegativity of4.0, which is much larger than that of… 
Highly Cited
2009
Highly Cited
2009
We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a… 
Highly Cited
2009
Highly Cited
2009
The side-chain conformation prediction problem is an integral component of protein structure determination, protein structure… 
Highly Cited
1999
Highly Cited
1999
Xfit is a model-building and map viewing program in XtalView that is used by the structural biology community including… 
Highly Cited
1992
Highly Cited
1992
An empirical model of equatorial electron density in the magnetosphere has been developed, covering the range 2.25 < L < 8… 
Highly Cited
1988
Highly Cited
1988
A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)], in which the correlation energy… 
Highly Cited
1984
Highly Cited
1984
Chemical bonding is described in terms of the properties of the one-electron density f2 (r) and the local energy density H (r…