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Volume 114, 2016 - Issue 7-8: Special Issue in honour of Andreas Savin

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Development and Application of Quantum-Chemistry Interpretative Methods

Atomic decomposition of Kohn–Sham molecular energies: the kinetic energy component

Leonid PatrikeevNormandie Université COBRA, UMR 6014 et FR 3038, Université de Rouen, INSA Rouen, CNRS, Mont St Aignan, Cedex, FranceView further author information

Laurent JoubertNormandie Université COBRA, UMR 6014 et FR 3038, Université de Rouen, INSA Rouen, CNRS, Mont St Aignan, Cedex, FranceView further author information

Vincent TognettiNormandie Université COBRA, UMR 6014 et FR 3038, Université de Rouen, INSA Rouen, CNRS, Mont St Aignan, Cedex, FranceCorrespondence[email protected]
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Pages 1285-1296 | Received 01 Oct 2015, Accepted 22 Oct 2015, Published online: 03 Dec 2015

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https://doi.org/10.1080/00268976.2015.1113314
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Éric Brémond, Vincent Tognetti, Henry Chermette, Juan Carlos Sancho-García, Laurent Joubert & Carlo Adamo. (2021) Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations. Journal of Chemical Theory and Computation 18:1, pages 293-308.
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Vincent Tognetti, Arnaldo F. Silva, Mark A. Vincent, Laurent Joubert & Paul L. A. Popelier. (2018) Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules. The Journal of Physical Chemistry A 122:38, pages 7748-7756.
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Vincent Tognetti & Laurent Joubert. (2017) On Atoms‐in‐Molecules Energies from Kohn–Sham Calculations. ChemPhysChem 18:19, pages 2675-2687.
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Vincent Tognetti, Frédéric Guégan, Dominique Luneau, Henry Chermette, Christophe Morell & Laurent Joubert. (2017) Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study. Theoretical Chemistry Accounts 136:7.
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Atomic decomposition of Kohn–Sham molecular energies: the kinetic energy component

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Atomic decomposition of Kohn–Sham molecular energies: the kinetic energy component

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