Nombre de documents

13

CV de Denis Hagebaum-Reignier


Article dans une revue12 documents

  • Julien Racine, Yannick Carissan, Denis Hagebaum-Reignier, Stéphane Humbel. A Generalized Brillouin Theorem (GBT)-like implementation to Optimize Valence Bond Wavefunction for Excited States. Computational and Theoretical Chemistry, 2017, <10.1016/j.comptc.2017.01.019>. <hal-01469404>
  • Julien Racine, Denis Hagebaum-Reignier, Yannick Carissan, Stephane Humbel. Recasting Wave Functions into Valence Bond Structures: A Simple Projection Method to Describe Excited States. Journal of Computational Chemistry, Wiley, 2016, 37 (8), pp.771. <10.1002/jcc.24267>. <hal-01306875>
  • Somnath Bhowmick, Denis Hagebaum-Reignier, Gwang-Hi Jeung. Potential energy surfaces of the electronic states of Li2F and Li2F−. The Journal of Chemical Physics, American Institute of Physics, 2016, 145 (3), pp.034306. <10.1063/1.4958829>. <hal-01347624>
  • Yannick Carissan, Denis Hagebaum-Reignier, Stephane Humbel, Nicolas Goudard. Weight Watchers électronique : calculez votre poids de formes résonantes : Ou les bienfaits du numérique, même approximatif. L'Actualité Chimique, 2016, L'actualité chimique, 406, pp.36-40. <http://www.lactualitechimique.org>. <hal-01347244>
  • Djameleddine Khatmi, Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard, Stéphane Humbel. Mesomerism, Ring & Substituent Effects, A Computational Chemistry Experiments. journal of laboratory chemical education, Scientific & Academic Publishing, 2016, 4 (2), pp.25-34. <http://article.sapub.org/10.5923.j.jlce.20160402.01.html>. <10.5923/j.jlce.20160402.01>. <hal-01347226>
  • Yannick Carissan, Nicolas Goudard, Denis Hagebaum-Reignier, Stéphane Humbel. HuLiS, a program to teach mesomerism and more. Journal of Physics: Conference Series, IOP Publishing, 2016, 738, pp.12015 - 12015. <10.1088/1742-6596/738/1/012015>. <hal-01380727>
  • Teddy Butscher, Fabrice Duvernay, Patrice Theule, Grégoire Danger, Yannick Carissan, et al.. Formation mechanism of glycolaldehyde and ethylene glycol in astrophysical ices from HCO• and• CH2OH recombination: an experimental study. Monthly Notices of the Royal Astronomical Society, Oxford University Press (OUP): Policy P - Oxford Open Option A, 2015, 453 (2), pp.1587. <10.1093/mnras/stv1706>. <hal-01206870>
  • Esther Coulaud, Nathalie Guihéry, Jean-Paul Malrieu, Denis Hagebaum-Reignier, Didier Siri, et al.. Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach.. Journal of Chemical Physics, American Institute of Physics, 2012, 137 (11), pp.114106. <10.1063/1.4752412>. <hal-00864802>
  • Paola Nava, Denis Hagebaum-Reignier, Stéphane Humbel. Bonding of Gold with Unsaturated Species. ChemPhysChem, Wiley-VCH Verlag, 2012, 13 (8), pp.2090 - 2096. <10.1002/cphc.201101065>. <hal-01450857>
  • Esther Coulaud, Denis Hagebaum-Reignier, Didier Siri, Paul Tordo, Nicolas Ferré. Magnetic exchange coupling in bis-nitroxides: a theoretical analysis of the solvent effects. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (16), pp.5504--5511. <10.1039/c2cp23845d>. <hal-01415193>
  • Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard, Stéphane Humbel. Hückel-Lewis Projection Method: A “Weights Watcher” for Mesomeric Structures †. Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (50), pp.13256 - 13262. <10.1021/jp803813e>. <hal-01447595>
  • Denis Hagebaum-Reignier, Raphaël Girardi, Yannick Carissan, Stéphane Humbel. Hückel theory for Lewis structures: Hückel–Lewis Configuration Interaction (HL-CI). Journal of Molecular Structure: THEOCHEM, Elsevier, 2007, 817 (1-3), pp.99 - 109. <10.1016/j.theochem.2007.04.026>. <hal-01447600>

Communication dans un congrès1 document

  • Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard, Stéphane Humbel. HuLiS a program to recast molecular orbital wave functions into Lewis structures. 5th International Conference on Mathematical Modeling in Physical Sciences, May 2016, Athènes, Greece. Proceedings, 5th International Conference on Mathematical Modeling in Physical Sciences (IC-MSQUARE 2016) (ICMSQ 16) : Athens, Greece, May 23-26, 2016. <hal-01408046>