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Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory
Tom Irons
,
Lucy Spence
,
Grégoire David
,
Benjamin Speake
,
Trygve Helgaker
,
et al.
Article dans une revue
hal-03519777v1
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Qualitative Views on the Polyradical Character of Long Acenes
Georges Trinquier
,
Grégoire David
,
Jean-Paul Malrieu
Article dans une revue
hal-01873571v1
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Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory
Grégoire David
,
Frank Wennmohs
,
Frank Neese
,
Nicolas Ferré
Article dans une revue
hal-02053142v1
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Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron
,
Thomas Applencourt
,
Kevin Gasperich
,
Anouar Benali
,
Anthony Ferté
,
et al.
Article dans une revue
hal-02045595v1
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A Cu12 Metallacycle Assembled from Four C3-Symmetric Spin Frustrated Triangular Units
Basharat Ali
,
Grégoire David
,
Frédéric Gendron
,
Xiao-Lei Li
,
Olivier Cador
,
et al.
Article dans une revue
hal-04128303v1
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What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?
Grégoire David
,
Nathalie Guihéry
,
Nicolas Ferré
Article dans une revue
hal-01684116v1
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Frustration, ring exchange, and the absence of long-range order in EtMe 3 Sb [ Pd ( dmit ) 2 ] 2 : From first principles to many-body theory
E. Kenny
,
G. David
,
Nicolas Ferré
,
A. Jacko
,
B. Powell
2023
Pré-publication, Document de travail
hal-02546774v1
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Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C-4n rings
Grégoire David
,
Gregoire David
,
Nadia Ben Amor
,
Tao Zeng
,
Nicolas Suaud
,
et al.
Article dans une revue
hal-03711124v1
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What governs magnetic exchange couplings in radical-bridged dinuclear complexes?
Grégoire David
,
Gwenhaël Duplaix-Rata
,
Boris Le Guennic
Physical Chemistry Chemical Physics, 2024, Physical Chemistry Chemical Physics : Pccp, 26 (11), pp.8952-8964. ⟨10.1039/d3cp06243k⟩
Article dans une revue
hal-04513130v1
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An Embedded Fragment Method for Molecules in Strong Magnetic Fields
Benjamin T Speake
,
Tom J P Irons
,
Meilani Wibowo
,
Andrew G Johnson
,
Grégoire David
,
et al.
Article dans une revue
hal-03886908v1
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Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT
Gwenhaël Duplaix-Rata
,
Boris Le Guennic
,
Gregoire David
Article dans une revue
hal-04115743v1
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Scrutinizing "invisible" astatine: A challenge for modern density functionals
Dumitru-Claudiu Sergentu
,
Grégoire David
,
Gilles F Montavon
,
Rémi Maurice
,
Nicolas Galland
Article dans une revue
istex
in2p3-01312975v1
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Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches
Grégoire David
,
Tom Irons
,
Adam Fouda
,
James Furness
,
Andrew Teale
Article dans une revue
hal-03519725v1
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A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism
Emmanuel Giner
,
Grégoire David
,
Anthony Scemama
,
Jean-Paul Malrieu
Article dans une revue
hal-01298011v1
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Consistent spin decontamination of broken-symmetry calculations of diradicals
Grégoire David
,
Georges Trinquier
,
Jean-Paul Malrieu
Article dans une revue
hal-03519729v1
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Optimizing Molecular Geometries in Strong Magnetic Fields
Tom Irons
,
Grégoire David
,
Andrew Teale
Article dans une revue
hal-03519727v1
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Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations
Grégoire David
,
Nicolas Ferré
,
Georges Trinquier
,
Jean-Paul Malrieu
Article dans une revue
hal-02913985v1
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Consistent Evaluation of Magnetic Exchange Couplings in Multicenter Compounds in KS-DFT: The Recomposition Method
Grégoire David
,
Nicolas Ferré
,
Boris Le Guennic
Article dans une revue
hal-03897782v1
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