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HALathon 2021 UPPA

Vos documents déjà déposés

# Type Année Titre doi Notice HAL accès HAL label OA
1 ART 2020 Using computed infrared intensities for the reduction of vibrational configuration interaction bases 10.1039/D0CP00593B hal-02524533 fichier
2 ART 2017 A-VCI: A flexible method to efficiently compute vibrational spectra 10.1063/1.4984266 hal-01534134

label OA

 openaccess
3 ART 2016 Adaptive vibrational configuration interaction (A-VCI): a posteriori error estimation to efficiently compute anharmonic IR spectra hal-01310708 fichier
4 COMM 2015 Efficient basis selection for the computation of vibrational spectrum hal-01200748 fichier
5 COMM 2015 Optimisation of the variational method for vibrational Hamiltonian eigenvalues computation hal-01179654 fichier
6 REPORT 2017 A-VCI: a flexible method to efficiently compute vibrational spectra hal-01485877 fichier
7 REPORT 2013 Extensions of the Siesta DFT Code for Simulation of Molecules hal-00787088 fichier arxiv
8 UNDEFINED 2019 Using computed infrared intensities for fast computation of vibrational spectra hal-02518243 fichier

Références complètes

  1. Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, Olivier Coulaud. Using computed infrared intensities for the reduction of vibrational configuration interaction bases. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, ⟨10.1039/D0CP00593B⟩. ⟨hal-02524533⟩
  2. Marc Odunlami, Vincent Le Bris, Didier Bégué, Isabelle Baraille, Olivier Coulaud. A-VCI: A flexible method to efficiently compute vibrational spectra. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (21), ⟨10.1063/1.4984266⟩. ⟨hal-01534134⟩
  3. Romain Garnier, Marc Odunlami, Vincent Le Bris, Didier Bégué, Isabelle Baraille, et al.. Adaptive vibrational configuration interaction (A-VCI): a posteriori error estimation to efficiently compute anharmonic IR spectra. Journal of Chemical Physics, American Institute of Physics, 2016, 144 (20). ⟨hal-01310708⟩
  4. Romain Garnier, Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, et al.. Efficient basis selection for the computation of vibrational spectrum. 10th European Conference on Computational Chemistry, Aug 2015, Fulda, Germany. ⟨hal-01200748⟩
  5. Romain Garnier, Vincent Le Bris, Didier Bégué, Olivier Coulaud, Isabelle Baraille, et al.. Optimisation of the variational method for vibrational Hamiltonian eigenvalues computation. 59th Souriau Colloquium: Colloque International de Théories Variationnelles, Jun 2015, Seignosse, France. ⟨hal-01179654v2⟩
  6. Isabelle Baraille, Didier Bégué, Olivier Coulaud, Vincent Le Bris, Marc Odunlami. A-VCI: a flexible method to efficiently compute vibrational spectra. [Research Report] RR-9043, Inria. 2017, pp.35. ⟨hal-01485877⟩
  7. Olivier Coulaud, Patrice Bordat, Pierre Fayon, Vincent Le Bris, Isabelle Baraille, et al.. Extensions of the Siesta DFT Code for Simulation of Molecules. [Research Report] RR-8221, INRIA. 2013, pp.25. ⟨hal-00787088⟩
  8. Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, Olivier Coulaud. Using computed infrared intensities for fast computation of vibrational spectra. 2019. ⟨hal-02518243⟩