Partial charge

Known as: Partial, Partial atomic charge, Partial charges 
A partial charge is a non-integer charge value when measured in elementary charge units. Partial charge is more commonly called net atomic charge. It… (More)
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Papers overview

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Highly Cited
2012
Highly Cited
2012
Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug candidates interacting with… (More)
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2012
2012
Fragment methods have been widely studied for computing energies and forces, but less attention has been paid to nonenergetic… (More)
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Highly Cited
2011
Highly Cited
2011
BACKGROUND A frequent problem in computational modeling is the interconversion of chemical structures between different formats… (More)
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2011
2011
Partial charge is an important and fundamental concept which can explain many aspects of chemistry. Since a molecule can be… (More)
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2009
2009
The 3D-QSAR method comparative molecular field analysis (CoMFA) involves the estimation of atomic partial charges as part of the… (More)
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2004
2004
We derive harmonic superspaces for N = 2, 3, 4 SYM theory in four dimensions from superstring theory. The pure spinors in ten… (More)
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Highly Cited
2002
Highly Cited
2002
We present the first global parameterization and validation of a novel charge model, called AM1-BCC, which quickly and… (More)
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Highly Cited
2002
Highly Cited
2002
  • Dmitry Roytenberg
  • 2002
This paper is devoted to a study of geometric structures expressible in terms of graded symplectic supermanifolds. We extend the… (More)
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Highly Cited
2000
Highly Cited
2000
The AM1-BCC method quickly and efficiently generates high-quality atomic charges for use in condensed-phase simulations. The… (More)
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1997
1997
Calculation of partial charge is important in chemistry. However, because there are many methods developed, it is of considerable… (More)
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