Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods.
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Modeling Reactivity to Biological Macromolecules with a Deep Multitask Network.Hardness potential derivatives and their relation to Fukui indices.Site of reactivity models predict molecular reactivity of diverse chemicals with glutathione.Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations.Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory.In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity.Analysis of molecular and (di)atomic dual-descriptor functions and matrices.Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.Introducing a new bond reactivity index: Philicities for natural bond orbitals.The influence of zero-flux surface motion on chemical reactivity.In pursuit of negative Fukui functions: molecules with very small band gaps.
P2860
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P2860
Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods.
description
2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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2012年学术文章
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2012年学术文章
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2012年学术文章
@zh-hans
2012年学术文章
@zh-my
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2012年學術文章
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name
Influence of electron correlat ...... ated quantum chemical methods.
@en
Influence of electron correlat ...... ated quantum chemical methods.
@nl
type
label
Influence of electron correlat ...... ated quantum chemical methods.
@en
Influence of electron correlat ...... ated quantum chemical methods.
@nl
prefLabel
Influence of electron correlat ...... ated quantum chemical methods.
@en
Influence of electron correlat ...... ated quantum chemical methods.
@nl
P2860
P356
P1476
Influence of electron correlat ...... ated quantum chemical methods.
@en
P2093
Dimitri Van Neck
Guillaume Acke
P2860
P304
P356
10.1039/C2CP22543C
P407
P577
2012-01-16T00:00:00Z