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» A scalable method for ab initio computation of free energies...

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SC
2009
ACM

215views Applied Computing» more SC 2009»

A scalable method for ab initio computation of free energies in nanoscale systems

13 years 11 months ago

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Markus Eisenbach, C.-G. Zhou, D. M. C. Nicholson, ...

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JCC
2007

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Valence bond theory for chemical dynamics

13 years 4 months ago

Download static.msi.umn.edu

: This essay provides a perspective on several issues in valence bond theory: the physical signiﬁcance of semilocal bonding orbitals, the capability of valence bond concepts to e...

Donald G. Truhlar

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JCC
2007

110views more JCC 2007»

Improved grid-based algorithm for Bader charge allocation

13 years 4 months ago

Download theory.cm.utexas.edu

: An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted ...

Edward Sanville, Steven D. Kenny, Roger Smith, Gra...

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