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hal-01071980v1  Journal articles
Dayán HernándezHélène Bolvin. Magnetic properties of a fourfold degenerate state: Np4+ ion diluted in Cs2ZrCl6 crystal
Journal of Electron Spectroscopy and Related Phenomena, Elsevier, 2014, 194, pp.74-80. ⟨10.1016/j.elspec.2014.03.002⟩
hal-00843526v1  Journal articles
Aude SimonFernand Spiegelman. Water clusters adsorbed on polycyclic aromatic hydrocarbons: Energetics and conformational dynamics
Journal of Chemical Physics, American Institute of Physics, 2013, 138 (19), pp.194309-194323. ⟨10.1063/1.4805015⟩
hal-00840951v1  Journal articles
Ivan JanecekSilvie CintaváDaniel HrivnákRené KalusMichal Fárník et al.  Postionization fragmentation of rare-gas trimers revisited with new theoretical approaches.
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (11), pp.114306-114315. ⟨10.1063/1.3224855⟩
hal-01071976v1  Journal articles
Georges TrinquierVijay Gopal ChilkuriJean-Paul Malrieu. When a single hole aligns several spins: Double exchange in organic systems
Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.204113. ⟨10.1063/1.4878498⟩
hal-00937326v1  Journal articles
Vijay Gopal ChilkuriGeorges TrinquierNadia Ben AmorJean-Paul MalrieuNathalie Guihéry. In Search of Organic Compounds Presenting a Double Exchange Phenomenon
Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (11), pp.4805-4815. ⟨10.1021/ct4005855⟩
hal-02289337v1  Journal articles
Cinthia SuellenRenato Garcia FreitasPierre-Francois LoosDenis Jacquemin. Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (8), pp.4581-4590. ⟨10.1021/acs.jctc.9b00446⟩
hal-00868882v1  Journal articles
Antonio GamboaMathias RapacioliFernand Spiegelman. Automatic Differentiation of the Energy within Self-consistent Tight-Binding Methods
Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (9), pp.3900-3907. ⟨10.1021/ct400214b⟩
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hal-01945031v1  Journal articles
Pierre-Francois LoosMartial Boggio-PasquaAnthony ScemamaMichel CaffarelDenis Jacquemin. Reference Energies for Double Excitations
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (3), pp.1939-1956. ⟨10.1021/acs.jctc.8b01205⟩
hal-02076169v1  Journal articles
Hugh G. A. BurtonAlex J. W. ThomPierre-Francois Loos. Parity-Time Symmetry in Hartree–Fock Theory
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (8), pp.4374-4385. ⟨10.1021/acs.jctc.9b00289⟩
hal-01910762v1  Journal articles
Pierre-Francois LoosDenis Jacquemin. Chemically Accurate 0-0 Energies with not-so-Accurate Excited State Geometries
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (4), pp.2481-2491. ⟨10.1021/acs.jctc.8b01103⟩