Christophe MORELL

ISA Deputy Director – professor
work phone: 0437423537

Research

Investigation of Chemical Reactivity and Selectivity through Quantum Chemistry; Development and Application of Density Functional Theory of Chemical reactivity; Theoretical studies of DNA Lesions formation.

Biography

Christophe Morell is Professor of Theoretical Chemistry at University Claude Bernard of Lyon 1. After a short career as high school teacher in Physics and Chemistry (Agrégé de Chimie), he resumed his curriculum (on spare time) while working as university instructor (PrAg). He obtained a joined Ph. D in “molecular and structural chemistry” from the University of Grenoble 1 and the Catholic University of Chile. After his Ph.D, he was appointed as Assistant Professor by the Grenoble Institute of Technology (IUT1) and the French Commission for Atomic Energy (CEA). In 2012, he moved to Lyon to become Full Professor. His research interest mainly lies in the understanding of chemical reactivity, regio and stereo selectivity through quantum chemistry. He has developed several quantum descriptors able to predict the chemical behavior of atomic sites within molecules.

Keywords

Chemical Theory ; DFT ; Conceptual DFT ; Electronegativity ; Electronic Chemical Potential ; HSAB Principle ; Fukui Function ; Dual Descriptor ; DNA lesions

Publications

Publications HAL de christophe,morell

2015

Journal articles

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Franck De Proft, Valérian Forquet, Benjamin Ourri, Henry Chermette, Paul Geerlings, et al.. Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (14), pp.9359-9368. <10.1039/c4cp05454g>. <hal-01187515>
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Vincent Tognetti, Christophe Morell, Laurent Joubert. Atomic electronegativities in molecules. Chemical Physics Letters, Elsevier, 2015, 635, pp.111-115. <10.1016/j.cplett.2015.05.057>. <hal-01229352>
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Emmanuelle Bignon, Hugo Gattuso, Christophe Morell, Elise Dumont, Antonio Monari. DNA Photosensitization by an “Insider”: Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside. Chemistry – A European Journal, Wiley-VCH Verlag, 2015, 21 (32), pp.11509-11516. <10.1002/chem.201501212>. <hal-01186698>
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Vincent Tognetti, Christophe Morell, Laurent Joubert. Quantifying electro/nucleophilicity by partitioning the dual descriptor. Journal of Computational Chemistry, Wiley, 2015, 36 (9), pp.649-659. <10.1002/jcc.23840>. <hal-01187097>
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F. Berthias, L. Feketeová, Henry Chermette, Valérian Forquet, Christophe Morell, et al.. Proton Migration in Clusters Consisting of Protonated Pyridine Solvated by Water Molecules. ChemPhysChem, Wiley-VCH Verlag, 2015, 16 (15), pp.3151-3155. <10.1002/cphc.201500465>. <in2p3-01214889>
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2014

Journal articles

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Frédéric Guégan, Pierre Mignon, Vincent Tognetti, Laurent Joubert, Christophe Morell. Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (29), pp.15558-69. <10.1039/c4cp01613k>. <hal-01071829>
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Christophe Morell, Jose L Gazquez, Alberto Vela, Frédéric Guégan, Henry Chermette. Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (48), pp.26832-26842. <10.1039/c4cp03167a>. <hal-01230136>
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Brigitte Pépin-Donat, Chiara Ottone, Christophe Morell, Christian Lombard, Aurélie Lefrançois, et al.. Electron Paramagnetic Resonance Tracing of Electronic Transfers in Push-Pull Copolymers/PCBM or Nanocrystal Composites. Journal of Physical Chemistry C, American Chemical Society, 2014, 118 (35), pp.20647-20660. <10.1021/jp505812q>. <hal-01070725>
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André Grand, Nelly Jorge, Christophe Morell, Jean Cadet, Leif A. Eriksson. Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product. Journal of Molecular Modeling, Springer Verlag (Germany), 2014, 20 (6), pp.article number 2290. <10.1007/s00894-014-2290-9>. <hal-01071816>
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2013

Journal articles

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Vanessa Labet, Nelly Jorge, Christophe Morell, Thierry Douki, Jean Cadet, et al.. UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct – a DFT study of the oxetane intermediate ring opening. Photochemical & Photobiological Sciences Photochemical and Photobiological Sciences, Royal Society of Chemistry, 2013, pp.1-8. <10.1039/C3PP50069A>. <hal-00842451>
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http://hal.upmc.fr/hal-00842451/file/UV-induced_formation_of_the_TT_6-4_PP_-_PPS.pdf BibTex
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Vincent Tognetti, Christophe Morell, Paul W. Ayers, Laurent Joubert, Henry Chermette. A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (34), pp.14465-14475. <10.1039/c3cp51169c>. <hal-00859861>
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Christophe Morell, André Grand, Alejandro Toro-Labbé, Henry Chermette. Is hyper-hardness more chemically relevant than expected?. Journal of Molecular Modeling, Springer Verlag (Germany), 2013, 19 (7), pp.2893-2900. <10.1007/s00894-013-1778-z>. <hal-00850197>
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Hafida Merouani, Christophe Morell, Nadia Ouddai, Henry Chermette. DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links. canadian journal of chemistry – revue canadienne de chimie, 2013, 91 (9), pp.811-820. <10.1139/cjc-2012-0521>. <hal-00877392>
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2011

Journal articles

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Christophe Morell, Paul W Ayers, André Grand, Henry Chermette. Application of the electron density force to chemical reactivity.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (20), pp.9601-9608. <10.1039/c0cp02083d>. <hal-00877376>
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Christophe Morell, Vanessa Labet, Paul W Ayers, Luigi Genovese, André Grand, et al.. Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).. Journal of Physical Chemistry A, American Chemical Society, 2011, 115 (27), pp.8032-8040. <10.1021/jp202839u>. <hal-00877379>
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