Fragment molecular orbital calculations under periodic boundary condition

Fragment molecular orbital calculations under periodic boundary condition

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http://www.wikidata.org/entity/Q58217594
Electronic structure calculations in arbitrary electrostatic environments.Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction.Exploring chemistry with the fragment molecular orbital method.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters.Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method.Molecular dynamics simulation for infrared spectroscopy with intramolecular forces from electronic properties of on-the-fly quantum chemical calculationsUnrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient
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Fragment molecular orbital calculations under periodic boundary condition

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http://www.wikidata.org/entity/Q58217594
description
im April 2011 veröffentlichter wissenschaftlicher Artikel
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wetenschappelijk artikel
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наукова стаття, опублікована у квітні 2011
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name
Fragment molecular orbital calculations under periodic boundary condition
@en
Fragment molecular orbital calculations under periodic boundary condition
@nl
type
label
Fragment molecular orbital calculations under periodic boundary condition
@en
Fragment molecular orbital calculations under periodic boundary condition
@nl
prefLabel
Fragment molecular orbital calculations under periodic boundary condition
@en
Fragment molecular orbital calculations under periodic boundary condition
@nl
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Fragment molecular orbital calculations under periodic boundary condition
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P2093
P304
P31
P356
10.1016/J.CPLETT.2011.02.055
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