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[hal-03095154] Consistent spin decontamination of broken-symmetry calculations of diradicals

 (05/01/2021)  

[hal-03086957] ARPES study of orbital characters, symmetry breakings and pseudogaps in doped and pure Sr 2 IrO 4

 (19/01/2021)  

[hal-03086953] Magnetization Density Distribution of Sr 2 IrO 4 : Deviation from a Local jeff = 1 / 2 Picture

 (05/03/2021)  

[hal-01997978] Magnetic Coupling in the Ce(III) Dimer Ce-2(COT)(3)

 (18/02/2021)  

[hal-02996042] Playing with Magnetic Anisotropy in Hexacoordinated Mononuclear Ni(II) Complexes, An Interplay Between Symmetry and Geometry

 (01/12/2020)  

[hal-02960035] Crystallographic Structure and Crystal Field Parameters in the [An IV (DPA) 3 ] 2 -series

 (09/12/2020)  

[hal-02958773] Spin polarization as an electronic cooperative effect

 (18/11/2020)  

[hal-02937870] Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience

 (03/11/2020)  

[hal-02937860] Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or Worse

 (03/11/2020)  

[hal-02937815] Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting

 (03/11/2020)  

[hal-02913985] Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations

 (03/10/2020)  

[hal-02520906] Magnetic Relaxation Studies on Trigonal Bipyramidal Cobalt(II) Complexes

 (26/11/2020)  

[hal-02513301] Dodecacene Generated on Surface: Reopening of the Energy Gap

 (21/03/2020)  

[hal-02390719] Complete Active Space Wavefunction-Based Analysis of Magnetization and Electronic Structure

 (04/04/2020)  

[hal-02483183] Relativistic Methods for Calculating Electron Paramagnetic Resonance (EPR) Parameters

 (02/03/2020)  

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Keywords

Nuclear spin Cooperative effect Determinants Méthodes basées sur la fonction d’onde Complexes de métaux de transition Ab initio calculation CLUSTERS Diagonalisations exactes Molécules aimants Free radicals Exchange and superexchange interactions Transition state Molecule-photon collisions Exact diagonalization Calculs ab initio relativistes et corrélés Perturbation theory Anderson mechanism Molecular magnet SYSTEMS AB-INITIO Transition-metal complexes Electron paramagnetic resonance Transition metal complexes Calculs ab initio Configuration interactions Electronic correlation MOLECULAR MAGNETIC-MATERIALS Ab initio calculations Magnétisme dans les systèmes organiques Photodissociation Modèle de double échange Wavefunction based methods Model hamiltonian Crystal-field theory and spin Hamiltonians MECHANISM Spin-orbit interactions Configuration interaction Finite nucleus effects Negative ions Double exchange model Spin–orbit coupling Spectroscopy Zeeman interaction Relativistic and correlated ab initio calculations Relativistic corrections Iodine Spin Hamiltonian Magnetic properties MACROCYCLIC POLYARYLMETHYL POLYRADICALS Crystal field theory Effets magnéto-résistifs HIGH-SPIN Single molecule magnets Magnétisme moléculaire SPINTRONICS Density functional theory Potential energy surfaces Electron paramagnetism Lanthanides Hyperfine structure Théorie du champ cristallin Polarization Magneto-resistive effects Heavy fermions Théorie de la fonctionnelle de la densité UDFT Molecular electronic states Molecular magnetism Hamiltonien modèle Excited states Excitation energies POLYMER Ligand-field theory Wave functions Magnetic anisotropy Triplet state Strongly correlated electron systems Manganites Magnetism in organic systems Basis sets Calcul ab initio Electron spin Spectroscopie Ground states Hyperfine coupling Décontamination de spin Electron g-factor Spin-polarization SUPERCONDUCTIVITY Anisotropie magnétique Spin decontamination Coupled cluster calculations