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hal-00863079v1  Journal articles
Corentin BoilleauNicolas SuaudRoland BastardisNathalie GuihéryJean-Paul Malrieu. Possible use of DFT approaches for the determination of double exchange interactions
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 126 (3-4), pp.231-241. ⟨10.1007/s00214-009-0671-4⟩
hal-00907791v1  Journal articles
Stefano EvangelistiNathalie GuihéryThierry LeiningerJean-Paul MalrieuDaniel Maynau et al.  Local orbitals for quasi-degenerate systems
Journal of Molecular Structure: THEOCHEM, Elsevier, 2004, 709, pp.1
hal-01409123v1  Book sections
Jean-Paul MalrieuNicolas FerrèNathalie Guihéry. Magnetic Properties of Conjugated Hydrocarbons from Topological Hamiltonians
Applications of Topological Methods in Molecular Chemistry, 22, pp.361-395, 2016, Challenges and Advances in Computational Chemistry and Physics, 978-3-319-29020-1. ⟨10.1007/978-3-319-29022-5_14⟩
hal-00975856v1  Conference papers
Carmen J CalzadoJean-Paul MalrieuDaniel Maynau. Approaches to dealing with high-sized polynuclear systems with ab initio methods
International Conference on Computational Methods in Science and Engineering, Sep 2007, Corfu, Greece. pp.291-294
hal-00937319v1  Journal articles
Jean-Paul Malrieu. Proposal of multi-root multi-reference coupled cluster formalisms
Molecular Physics, Taylor & Francis, 2013, 111 (16-17), pp.2451-2462. ⟨10.1080/00268976.2013.793842⟩
hal-02045595v1  Journal articles
Yann GarnironThomas ApplencourtKevin GasperichAnouar BenaliAnthony Ferté et al.  Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩
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-01310293v1  Journal articles
Corentin PoidevinJean-Paul MalrieuGeorges TrinquierChristine LepetitFayçal Allouti et al.  Towards Magnetic Carbo-meric Molecular Materials
Chemistry - A European Journal, Wiley-VCH Verlag, 2016, 22 (15), pp.5295-5308. ⟨10.1002/chem.201504493⟩
hal-00835584v1  Journal articles
Georges TrinquierNicolas SuaudJean-Paul Malrieu. Theoretical design of high-spin polycyclic hydrocarbons.
Chemistry - A European Journal, Wiley-VCH Verlag, 2010, 16 (29), pp.8762-72. ⟨10.1002/chem.201000044⟩
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-00866257v1  Journal articles
Zexing QuShushu ZhangChungen LiuJean-Paul Malrieu. Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain.
Journal of Chemical Physics, American Institute of Physics, 2011, 134 (2), pp.021101/1-021101/4. ⟨10.1063/1.3533363⟩