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hal-01409123v1  Book sections
Jean-Paul MalrieuNicolas FerréNathalie 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⟩
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hal-01343979v1  Conference papers
Léa FarouilFabienne AlaryEléna Bedel-PereiraIsabelle SéguyJulien Roul et al.  Combined theoretical and experimental studies of P3HT and PTB7 polymers for organic photodiodes
11th IEEE Nanotechnology Materials and Devices Conference (NMDC 2016), Oct 2016, Toulouse, France
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-00866178v1  Journal articles
Michel CaffarelJean-Paul MalrieuRomuald PoteauAlejandro Ramirez-Solis. Jean-Pierre Daudey, a scientific itinerary
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 126 (3-4), pp.99-108. ⟨10.1007/s00214-009-0718-6⟩
hal-01362058v1  Journal articles
Martial Boggio-PasquaJean-Louis Heully. Thermolysis biradical mechanisms in endoperoxides: A challenge for density functional theory?
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, 135, pp.9. ⟨10.1007/s00214-015-1766-8⟩
hal-00866164v1  Journal articles
Remi ChauvinChristine LepetitPaul FowlerJean-Paul Malrieu. The chemical roots of the matching polynomial
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2010, 12 (20), pp.5295-5306. ⟨10.1039/b923893j⟩
hal-00834703v1  Journal articles
Jean-Louis HeullyFabienne AlaryMartial Boggio-Pasqua. Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+).
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (18), pp.184308. ⟨10.1063/1.3254196⟩
hal-01430821v1  Journal articles
Jean-Paul MalrieuGeorges Trinquier. Can a Topological Approach Predict Spin-Symmetry Breaking in Conjugated Hydrocarbons?
Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (48), pp.9564-9578. ⟨10.1021/acs.jpca.6b07597⟩
hal-00951091v1  Journal articles
Jean-Paul MalrieuCelestino AngeliRenzo Cimiraglia. On the Relative Merits of Non-Orthogonal and Orthogonal Valence Bond Methods Illustrated on the Hydrogen Molecule
Journal of Chemical Education, American Chemical Society, Division of Chemical Education, 2008, 85 (1), pp.P.150. ⟨10.1021/ed085p150⟩
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⟩