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Localized molecular orbitals

Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, for example a specific bond or… Expand
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2017
2017
In spite of recent technological and methodological improvements, determining electron densities of very large systems (e.g… Expand
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2014
2014
The recently developed X-ray constrained extremely localized molecular orbital (XC-ELMO) technique is a potentially useful tool… Expand
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2013
2013
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We… Expand
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Review
2012
Review
2012
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative… Expand
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2007
2007
Abstract The hypothesis of the classical chemistry about bond dipoles resulting from shifts of separate pairs of electrons is… Expand
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2004
2004
Abstract.Orbitals rigorously defined on molecular fragments, like the extremely localized molecular orbitals, represent a… Expand
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2000
2000
The concept of nonorthogonal localized molecular orbital (NOLMO) is investigated in this paper. Given a set of the commonly used… Expand
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Highly Cited
2000
Highly Cited
2000
In this paper we present computational studies directed at elucidating the mechanism of the oxidation of benzyl alcohol by liver… Expand
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1991
1991
Author Institution: Department of Chemistry, Southern Illinois University; Department of Chemistry, University of Southern… Expand
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1986
1986
The analysis of the through-space/bond interaction using the localized molecular orbitals with ab initio calculation is applied… Expand
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