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

2017

Journal articles

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Emmanuelle Bignon, Tomáš Dršata, Christophe Morell, Filip Lankaš, Elise Dumont. Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics. Nucleic Acids Research, Oxford University Press (OUP): Policy C – Option B, 2017, 45 (4), pp.2188-2195. <10.1093/nar/gkw1253>. <hal-01503489>
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2016

Journal articles

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Walid Lamine, Salima Boughdiri, Lorraine Christ, Christophe Morell, Henry Chermette. Ill-advised self-interaction contribution in modelling anionic attack along a reaction path . Molecular Physics, Taylor & Francis, 2016, 114 (7-8), pp.1066-1075. <10.1080/00268976.2015.1134828>. <hal-01363810>
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Elise Dumont, Raymond Grüber, Emmanuelle Bignon, Christophe Morell, Yohann Moreau, et al.. Probing the reactivity of singlet oxygen with purines. Nucleic Acids Research, Oxford University Press (OUP): Policy C – Option B, 2016, 44 (1), pp.56-62. <10.1093/nar/gkv1364>. <hal-01271590>
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Frédéric Guégan, Vincent Tognetti, Laurent Joubert, Henry Chermette, Dominique Luneau, et al.. Towards the first theoretical scale of the trans effect in octahedral complexes . Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (2), pp.982-990 <10.1039/c5cp04982b>. <hal-01363811>
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Hugo Gattuso, Elodie Durand, Emmanuelle Bignon, Christophe Morell, Alexandros G. Georgakilas, et al.. Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity. Journal of Physical Chemistry Letters, American Chemical Society, 2016, 7 (19), pp.3760 – 3765. <10.1021/acs.jpclett.6b01692>. <hal-01449702>
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Elise Dumont, Raymond Grüber, Emmanuelle Bignon, Christophe Morell, Juan Aranda, et al.. Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix. Chemistry – A European Journal, Wiley-VCH Verlag, 2016, 22 (35), pp.12358 – 12362. <10.1002/chem.201601287>. <hal-01449792>
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Walid Lamine, Salima Boughdiri, L. Christ, Christophe Morell, Henry Chermette. Ill-advised self-interaction contribution in modelling anionic attack along a reaction path. Molecular Physics, Taylor & Francis, 2016, <10.1080/00268976.2015.1134828>. <hal-01328094>
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Emmanuelle Bignon, Hugo Gattuso, Christophe Morell, François Dehez, Alexandros G. Georgakilas, et al.. Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion. Nucleic Acids Research, Oxford University Press (OUP): Policy C – Option B, 2016, 44 (18), pp.8588 – 8599. <10.1093/nar/gkw773>. <hal-01449647>
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https://hal.archives-ouvertes.fr/hal-01449647/file/NAR-2016-1.pdf BibTex
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Emmanuelle Bignon, Tomáš Dršata, Christophe Morell, Filip Lankaš, Elise Dumont. Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics. Nucleic Acids Research, Oxford University Press (OUP): Policy C – Option B, 2016, 45 (4), pp.2188-2195. <10.1093/nar/gkw1253>. <hal-01449663>
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https://hal.archives-ouvertes.fr/hal-01449663/file/NAR-2016-intercl.pdf BibTex

2015

Journal articles

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Christophe Morell, Vincent Tognetti, Emmanuelle Bignon, Elise Dumont, Noemi Hernandez-Haro, et al.. Insights into the chemical meanings of the reaction electronic flux . Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2015, 134 (11), pp.1-7 <10.1007/s00214-015-1730-7>. <hal-01363815>
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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. 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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Karim Harrath, Khaled Essalah, Christophe Morell, Henry Chermette, Salima Boughdiri. Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2015, 134, pp.98. <10.1007/s00214-015-1694-7>. <hal-01363816>
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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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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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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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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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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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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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2013

Journal articles

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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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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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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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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

2011

Journal articles

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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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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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