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Journal articles28 documents

  • Robin Weiss, Yann Cornaton, Hassan Khartabil, Loïc Groslambert, Eric Hénon, et al.. Deciphering the Role of Noncovalent Interactions in the Conformations of Dibenzo‐1,5‐dichalcogenocines. ChemPlusChem, Wiley, In press, ⟨10.1002/cplu.202100518⟩. ⟨hal-03550827⟩
  • Shamsher Ali, Eric Hénon, Ritchy Leroy, Georges Massiot. Addition of Vindoline to p-Benzoquinone: Regiochemistry, Stereochemistry and Symmetry Considerations. Molecules, MDPI, 2021, 26 (21), pp.6395. ⟨10.3390/molecules26216395⟩. ⟨hal-03406894⟩
  • Erna Wieduwilt, Jean-Charles Boisson, Giancarlo Terraneo, Eric Hénon, Alessandro Genoni. A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach. Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (2), pp.795-809. ⟨10.1021/acs.jcim.0c01188⟩. ⟨hal-03114658⟩
  • Ingrid Allart-Simon, Aurélie Moniot, Nicolo Bisi, Miguel Ponce-Vargas, Sandra Audonnet, et al.. Pyridazinone derivatives as potential anti-inflammatory agents: synthesis and biological evaluation as PDE4 inhibitors. RSC Medicinal Chemistry, Royal Society of Chemistry, 2021, 12, pp.584 - 592. ⟨10.1039/d0md00423e⟩. ⟨hal-03352041⟩
  • Miguel Ponce-Vargas, Johanna Klein, Eric Hénon. Novel approach to accurately predict bond strength and ligand lability in platinum-based anticancer drugs. Dalton Transactions, Royal Society of Chemistry, 2020, 49 (36), pp.12632-12642. ⟨10.1039/D0DT02552F⟩. ⟨hal-03372249⟩
  • Miguel Ponce-Vargas, Corentin Lefebvre, Jean-Charles Boisson, Eric Hénon. An Atomic Decomposition Scheme of Noncovalent Interactions applied to Host-Guest Assemblies. Journal of Chemical Information and Modeling, American Chemical Society, 2020, 60 (1), pp.268-278. ⟨10.1021/acs.jcim.9b01016⟩. ⟨hal-02429354⟩
  • Hassan Khartabil, Ludovic Doudet, Ingrid Allart-Simon, Miguel Ponce-Vargas, Stéphane Gérard, et al.. Mechanistic insights into Smiles rearrangement. Focus on π–π stacking interactions along the radical cascade. Organic & Biomolecular Chemistry, Royal Society of Chemistry, 2020, 18 (35), pp.6840-6848. ⟨10.1039/D0OB01511C⟩. ⟨hal-03372250⟩
  • Chantal Barberot, Aurélie Moniot, Ingrid Allart-Simon, Laurette Malleret, Tatyana Yegorova, et al.. Synthesis and biological evaluation of pyridazinone derivatives as potential anti-inflammatory agents. European Journal of Medicinal Chemistry, Elsevier, 2018, 146, pp.139-146. ⟨10.1016/j.ejmech.2018.01.035⟩. ⟨hal-02024470⟩
  • Corentin Lefebvre, Hassan Khartabil, Jean-Charles Boisson, Julia Contreras-García, Jean-Philip Piquemal, et al.. The Independent Gradient Model: a new approach for probing strong and weak interactions in molecules from wave function calculations. ChemPhysChem, Wiley-VCH Verlag, 2018, 19 (6), pp.724-735. ⟨10.1002/cphc.201701325⟩. ⟨hal-03377532⟩
  • Viola Previtali, Cristina Trujillo, Jean-Charles Boisson, Hassan Khartabil, Eric Henon, et al.. Development of the first model of a phosphorylated, ATP/Mg 2+ -containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (46), pp.31177-31185. ⟨10.1039/C7CP05038K⟩. ⟨hal-02505102⟩
  • Gaëtan Rubez, Jean-Matthieu Etancelin, Xavier Vigouroux, Michael Krajecki, Jean-Charles Boisson, et al.. GPU accelerated implementation of NCI calculations using promolecular density. Journal of Computational Chemistry, Wiley, 2017, 38 (14), pp.1071-1083. ⟨10.1002/jcc.24786⟩. ⟨hal-01497623⟩
  • Corentin Lefebvre, Gaëtan Rubez, Hassan Khartabil, Jean-Charles Boisson, Julia Contreras-García, et al.. Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (27), pp.17928-17936. ⟨10.1039/C7CP02110K⟩. ⟨hal-02505160⟩
  • Thomas Haschka, Eric Hénon, Christophe Jaillet, Laurent Martiny, Catherine Etchebest, et al.. Direct minimization: Alternative to the traditional L 2 norm to derive partial atomic charges. Computational and Theoretical Chemistry, Elsevier, 2015, 1074, pp.50-57. ⟨10.1016/j.comptc.2015.10.008⟩. ⟨hal-02166721⟩
  • Coiffier Claire, Barberot Chantal, Nuzillard Jean-Marc, Goekjian Peter, Henon Eric, et al.. Ring dihedral principal component analysis of furanose conformation. Journal of Carbohydrate Chemistry, Taylor & Francis, 2014, 40, pp.378-400. ⟨hal-01149579⟩
  • Julie Langeron, Alodie Blondel, Stéphanie Sayen, Eric Hénon, Michel Couderchet, et al.. Molecular properties affecting the adsorption coefficient of pesticides from various chemical families. Environmental Science and Pollution Research, Springer Verlag, 2014, 21 (16), pp.9727-9741. ⟨10.1007/s11356-014-2916-6⟩. ⟨hal-02947490⟩
  • Alodie Blondel, Julie Langeron, Stéphanie Sayen, Eric Hénon, Michel Couderchet, et al.. Molecular properties affecting the adsorption coefficient of phenylurea herbicides. Environmental Science and Pollution Research, Springer Verlag, 2013, 20 (9), pp.6266-6281. ⟨10.1007/s11356-013-1654-5⟩. ⟨hal-02945265⟩
  • Sébastien Canneaux, Frédéric Bohr, Eric Henon. KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†. Journal of Computational Chemistry, Wiley, 2013, 35 (1), pp.82 - 93. ⟨10.1002/jcc.23470⟩. ⟨hal-03377096⟩
  • Oana Moldovan, Pedro Lameiras, Eric Hénon, Flavia Popa, Agathe Martinez, et al.. New serinolic amino-s-triazines by chemoselective amination of cyanuric chloride and their (pro)diastereomerism in restricted rotational phenomena. Central European Journal of Chemistry, Springer Verlag, 2012, 10 (4), pp.1119-1136. ⟨10.2478/s11532-012-0015-4⟩. ⟨hal-01016847⟩
  • Flavia Popa, Pedro Lameiras, Oana Moldovan, Maria Tomoaia-Cotisel, Eric Hénon, et al.. Design, synthesis and structure of new dendritic melamines. First use of a tandem C-2-substituted serinol--O,O-masked 4-piperidone as a peripheral unit in iterative synthesis. Tetrahedron, Elsevier, 2012, 68 (43), pp.8945-8967. ⟨10.1016/j.tet.2012.07.096⟩. ⟨hal-01016865⟩
  • Flavia Popa, Pedro Lameiras, Eric Hénon, Oana Moldovan, Agathe Martinez, et al.. Amino-s-triazines -- Synthesis and stereochemistry of restricted rotational phenomena -- First use of a C-2-substituted serinol in tandem with masked 4-piperidone for selective amination of cyanuric chloride. Canadian Journal of Chemistry, NRC Research Press, 2011, 89 (10), pp.1207-1221. ⟨10.1139/v11-075⟩. ⟨hal-01018325⟩
  • Aline Banchet-Cadeddu, Agathe Martinez, Stéphane Guillarme, Véronique Parietti, Fanny Monneaux, et al.. Use of the NEO strategy (Nucleophilic addition/Epoxide Opening) for the synthesis of a new C-galactoside ester analogue of KRN 7000.. Bioorganic and Medicinal Chemistry Letters, Elsevier, 2011, 21, pp.2510-2514. ⟨10.1016/j.bmcl.2011.02.044⟩. ⟨hal-00579736⟩
  • Aline Banchet-Cadeddu, Eric Hénon, Manuel Dauchez, Jean-Hugues Renault, Fanny Monneaux, et al.. The stimulating adventure of KRN 7000.. Organic & Biomolecular Chemistry, Royal Society of Chemistry, 2011, 9, pp.3080-3104. ⟨10.1039/c0ob00975j⟩. ⟨hal-00579731⟩
  • Fabien Accadbled, Bernard Tinant, Eric Hénon, Danièle Carrez, Alain Croisy, et al.. Synthesis of chiral β-aminoalcohol palladium complexes exhibiting cytotoxic properties. Dalton Transactions, Royal Society of Chemistry, 2010, 39 (38), pp.8982. ⟨10.1039/c0dt00328j⟩. ⟨hal-02540474⟩
  • Ziad Damaj, Aude Naveau, Laurent Dupont, Eric Henon, Guillaume Rogez, et al.. Co(II)(l-proline)2(H2O)2 solid complex: Characterization, magnetic properties, and DFT computations. Preliminary studies of its use as oxygen scavenger in packaging films. Inorganic Chemistry Communications, Elsevier, 2009, 12 (1), pp.17-20. ⟨10.1016/j.inoche.2008.10.020⟩. ⟨hal-02545915⟩
  • Ziad Damaj, Federico Cisnetti,, Laurent Dupont, Eric Henon, Clotilde Policar, et al.. Synthesis, characterization and dioxygen reactivity of copper(I) complexes with glycoligands. Dalton Transactions, Royal Society of Chemistry, 2008, pp.3235-3245. ⟨hal-00421335⟩
  • Alix Toribio, Aurélie Bonfils, Eldra Delannay, Elise Prost, Dominique Harakat, et al.. Novel seco-dibenzopyrrocoline alkaloid from Cryptocarya oubachensis. Organic Letters, American Chemical Society, 2006, 8, pp.3825-3828. ⟨10.1021/ol061435f⟩. ⟨hal-00134116⟩
  • Frederic Bohr, Eric Hénon, Jean-Christophe Soetens, Sébastien Canneaux. Accommodation of ethanol, acetone and benzaldehyde by the liquid-vapor interface of water: A molecular dynamics study. Chemical Physics, Elsevier, 2006, 327, pp.512-517. ⟨10.1016/j.chemphys.2006.05.033⟩. ⟨hal-00110315⟩
  • Astrid Bergeat, Françoise Caralp, Wendell Forst, Eric Hénon, Frederic Bohr. Tunneling in the reaction of acetone with OH. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2006, 8, pp.1072-1078. ⟨10.1039/b515118j⟩. ⟨hal-00109340⟩

Conference papers2 documents

  • Matthieu Chavent, Marc Baaden, Éric Hénon, Serge Antonczak. Bientôt dans votre amphithéâtre, la chimie fera son cinéma ! De la bonne utilisation des ressources informatiques pour l'enseignement : visualisation moléculaire, illustration de processus chimiques et de modèles physiques. MIEC-JIREC 2011, May 2011, France. pp.42-46. ⟨hal-00760143⟩
  • Luiz Angelo Steffenel, Jean-Charles Boisson, Chantal Barberot, Stéphane Gérard, Eric Hénon, et al.. Deploying a fault-tolerant computing middleware over Grid'5000: performance analysis of CONFIIT and its integration with a quantum molecular docking application. 4th Grid'5000 Spring School, Apr 2011, Reims, France. paper #7. ⟨hal-00587418⟩