Olivier Coulaud
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Using computed infrared intensities for the reduction of vibrational configuration interaction basesPhysical Chemistry Chemical Physics, 2020, ⟨10.1039/D0CP00593B⟩
Article dans une revue
hal-02524533v1
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A-VCI: A flexible method to efficiently compute vibrational spectraJournal of Chemical Physics, 2017, 146 (21), ⟨10.1063/1.4984266⟩
Article dans une revue
hal-01534134v1
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Adaptive vibrational configuration interaction (A-VCI): a posteriori error estimation to efficiently compute anharmonic IR spectraJournal of Chemical Physics, 2016, 144 (20)
Article dans une revue
hal-01310708v1
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Optimisation of the variational method for vibrational Hamiltonian eigenvalues computation59th Souriau Colloquium: Colloque International de Théories Variationnelles, Jun 2015, Seignosse, France
Communication dans un congrès
hal-01179654v2
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Efficient basis selection for the computation of vibrational spectrum10th European Conference on Computational Chemistry, Aug 2015, Fulda, Germany
Communication dans un congrès
hal-01200748v1
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Parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materialsCCP5 annual meeting 2012, Sep 2012, Huddersfield, United Kingdom
Communication dans un congrès
hal-00763462v1
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parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materialsQUITEL 2012, Dec 2012, Natal, Brazil
Communication dans un congrès
hal-00763463v1
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Using computed infrared intensities for fast computation of vibrational spectra2019
Pré-publication, Document de travail
hal-02518243v1
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A-VCI: a flexible method to efficiently compute vibrational spectra[Research Report] RR-9043, Inria. 2017, pp.35
Rapport
hal-01485877v1
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Extensions of the Siesta DFT Code for Simulation of Molecules[Research Report] RR-8221, INRIA. 2013, pp.25
Rapport
hal-00787088v1
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