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[hal-03519729] Consistent spin decontamination of broken-symmetry calculations of diradicals

(05/04/2022)  

[in2p3-01323359] Zero-field splitting in transition metal complexes: Ab initio calculations, effective Hamiltonians, model Hamiltonians, and crystal-field models

(27/04/2022)  

[hal-01071980] Magnetic properties of a fourfold degenerate state: Np4+ ion diluted in Cs2ZrCl6 crystal

(05/04/2022)  

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

(05/04/2022)  

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

(05/04/2022)  

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

(05/04/2022)  

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

(05/04/2022)  

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

(27/04/2022)  

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

(05/04/2022)  

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

(05/04/2022)  

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

(05/04/2022)  

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

(05/04/2022)  

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

(05/04/2022)  

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

(05/04/2022)  

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

(05/04/2022)  

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Keywords

Crystal field theory Crystal field parameters Méthodes basées sur la fonction d’onde Relativistic and correlated ab initio calculations Anderson mechanism Bleaney's model Photodissociation Single ion magnet Finite nucleus effects Single molecule magnets Polarization Negative ions Nuclear spin Magnetism in organic systems Magneto-resistive effects SPINTRONICS Ab initio calculation Imidazolium salt Excited states Determinants Molécules aimants Excitation energies Ground states Electron g-factor Modèle de Bleaney Anisotropy Magnétisme dans les systèmes organiques Lanthanides Electron paramagnetism Cooperative effect Paramagnetism Magnétisme moléculaire Electron spin Anisotropie magnétique Free radicals SYSTEMS Déplacements chimiques paramagnétiques Calculs ab initio relativistes et corrélés Calcul ab initio Double exchange model POLYMER Décontamination de spin Exact diagonalization Hamiltonien modèle Wave functions Ligand-field theory Molecular electronic states Calculs ab initio Paramètres du champ cristallin Magnetic anisotropy HIGH-SPIN Actinide Spin decontamination SUPERCONDUCTIVITY Spectroscopy Molecular magnetism Hyperfine coupling Pentagonal bipyramid Modèle de double échange Effets magnéto-résistifs Molecular magnet Potential energy surfaces Crystal-field theory and spin Hamiltonians MOLECULAR MAGNETIC-MATERIALS Paramagnetic chemical shifts Magnetic properties Lanthanide Spin Hamiltonian Basis sets Hyperfine structure Ab initio calculations Density functional theory Model hamiltonian MACROCYCLIC POLYARYLMETHYL POLYRADICALS Heavy fermions Coupled cluster calculations Spin-orbit interactions AB-INITIO Diagonalisations exactes Actinides Manganites Luminescence Electron paramagnetic resonance Complexes de métaux de transition Ionic liquid Exchange and superexchange interactions CLUSTERS Spectroscopie Bleaney Single-molecule magnets NMR Configuration interaction Configuration interactions Relativistic corrections Magnetism MECHANISM Electronic correlation Molecule-photon collisions Iodine Perturbation theory