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… (More)
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Topic mentions per year

Topic mentions per year

1993-2018
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Papers overview

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2018
2018
A localization method in the framework of Ruckel MO theory which relies only on molecular topology, and which can be regarded to… (More)
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2018
2018
Localized molecular orbitals for n-systems of conjugated polycyclic hydrocarbons have been calculated using both intrinsic and… (More)
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2018
2018
  • Gabor Naray-Szab
  • 2018
The conceptual and mathemaitical basis of a molecular orbital method which enables the calculation. of conformational energy… (More)
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2013
2013
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We… (More)
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2012
2012
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We… (More)
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Review
2008
Review
2008
We present an overview of the existing localization algorithms which have been or are being used to perform quantum chemical… (More)
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2006
2006
In the QM/MM method we have developed (LSCF/MM), the QM and the MM parts are held together by means of strictly localized bonding… (More)
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2005
2005
Extremely localized molecular orbitals (ELMOs), namely orbitals strictly localized on molecular fragments, are easily… (More)
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2005
2005
A recently developed algorithm to generate localized molecular orbitals (LMO) is applied to the study of excited states along a… (More)
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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… (More)
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