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christophe morell, Ph. D - Publications

Affiliations: 
University of Lyon1 
Area:
theoretical chemistry
Website:
http://modelisa.univ-lyon1.fr/morell.html

70 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Guégan F, Pigeon T, De Proft F, Tognetti V, Joubert L, Chermette H, Ayers PW, Luneau PD, Morell C. Understanding Chemical Selectivity through Well Selected Excited States. The Journal of Physical Chemistry. A. PMID 31880457 DOI: 10.1021/acs.jpca.9b09978  0.72
2019 Merzoud L, Saal A, Morell C, Chermette H. Substituent Effect on the Himbert Intramolecular Arene/Allene Diels-Alder Reaction: NBO analysis and State Specific Dual Descriptors. The Journal of Physical Chemistry. A. PMID 31714777 DOI: 10.1021/acs.jpca.9b08773  0.72
2019 Jeamet E, Septavaux J, Héloin A, Donnier-Maréchal M, Dumartin M, Ourri B, Mandal P, Huc I, Bignon E, Dumont E, Morell C, Francoia JP, Perret F, Vial L, Leclaire J. Wetting the lock and key enthalpically favours polyelectrolyte binding. Chemical Science. 10: 277-283. PMID 30746081 DOI: 10.1039/c8sc02966k  0.56
2018 Lakehal S, Lakehal A, Bouchagour M, Morell C, Chermette H. Combined QTAIM and ETS-NOCV investigation of the interactions in ClM[PhB(NBu)] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2). Journal of Molecular Modeling. 24: 327. PMID 30370435 DOI: 10.1007/s00894-018-3852-z  0.72
2018 Lamine W, Boughdiri S, Jeanneau E, Sanglar C, Morell C, Christ L, Chermette H. Unexpected Structure of a Helical N -Schiff-Base Zn(II) Complex and Its Demetallation: Experimental and Theoretical Studies. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30238613 DOI: 10.1002/cphc.201800514  0.72
2018 Merzoud L, Saal A, Moussaoui R, Ouamerali O, Morell C, Chermette H. Fluorine substituent effect on the stereochemistry of catalyzed and non-catalyzed Diels-Alder reactions. The case of R-butenone with cyclopentadiene: a computational assessment of the mechanism. Physical Chemistry Chemical Physics : Pccp. PMID 29855008 DOI: 10.1039/c8cp00985f  0.72
2017 Bignon E, Marazzi M, Besancenot V, Gattuso H, Drouot G, Morell C, Eriksson LA, Grandemange S, Dumont E, Monari A. Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process. Scientific Reports. 7: 8885. PMID 28827702 DOI: 10.1038/s41598-017-09406-8  0.76
2017 Bignon E, Chan CH, Morell C, Monari A, Ravanat JL, Dumont E. Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28815856 DOI: 10.1002/chem.201702065  0.56
2017 Miranda-Quintana RA, González MM, Hernández-Castillo D, Montero-Cabrera LA, Ayers PW, Morell C. Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study. Journal of Molecular Modeling. 23: 236. PMID 28735497 DOI: 10.1007/s00894-017-3382-0  0.68
2017 Dehez F, Gattuso H, Bignon E, Morell C, Dumont E, Monari A. Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates. Nucleic Acids Research. PMID 28334906 DOI: 10.1093/nar/gkx148  0.56
2016 Bignon E, Dršata T, Morell C, Lankaš F, Dumont E. Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics. Nucleic Acids Research. PMID 27986856 DOI: 10.1093/nar/gkw1253  0.56
2016 Gattuso H, Durand E, Bignon E, Morell C, Georgakilas AG, Dumont E, Chipot C, Dehez F, Monari A. Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity. The Journal of Physical Chemistry Letters. PMID 27612215 DOI: 10.1021/acs.jpclett.6b01692  0.56
2016 Bignon E, Gattuso H, Morell C, Dehez F, Georgakilas AG, Monari A, Dumont E. Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion. Nucleic Acids Research. PMID 27587587 DOI: 10.1093/nar/gkw773  0.56
2016 Dumont E, Grüber R, Bignon E, Morell C, Aranda J, Ravanat JL, Tuñón I. Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27440482 DOI: 10.1002/chem.201601287  0.56
2016 Levet A, Bordes C, Clément Y, Mignon P, Chermette H, Forquet V, Morell C, Lantéri P. Solvent database and In Silico Classification: a new methodology for solvent substitution and its application for microencapsulation process. International Journal of Pharmaceutics. PMID 27262270 DOI: 10.1016/j.ijpharm.2016.05.053  0.72
2016 Lamine W, Boughdiri S, Christ L, Morell C, Chermette H. Ill-advised self-interaction contribution in modelling anionic attack along a reaction path Molecular Physics. 1-10. DOI: 10.1080/00268976.2015.1134828  0.88
2015 Guégan F, Tognetti V, Joubert L, Chermette H, Luneau D, Morell C. Towards the first theoretical scale of the trans effect in octahedral complexes. Physical Chemistry Chemical Physics : Pccp. PMID 26662022 DOI: 10.1039/c5cp04982b  0.88
2015 Dumont E, Grüber R, Bignon E, Morell C, Moreau Y, Monari A, Ravanat JL. Probing the reactivity of singlet oxygen with purines. Nucleic Acids Research. PMID 26656495 DOI: 10.1093/nar/gkv1364  0.56
2015 Berthias F, Feketeová L, Chermette H, Forquet V, Morell C, Abdoul-Carime H, Farizon B, Farizon M, Märk TD. Proton Migration in Clusters Consisting of Protonated Pyridine Solvated by Water Molecules. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 3151-5. PMID 26289662 DOI: 10.1002/cphc.201500465  0.88
2015 Bignon E, Gattuso H, Morell C, Dumont E, Monari A. DNA Photosensitization by an "Insider": Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 11509-16. PMID 26133111 DOI: 10.1002/chem.201501212  0.56
2015 De Proft F, Forquet V, Ourri B, Chermette H, Geerlings P, Morell C. 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 : Pccp. 17: 9359-68. PMID 25760399 DOI: 10.1039/c4cp05454g  0.72
2015 Tognetti V, Morell C, Joubert L. Quantifying electro/nucleophilicity by partitioning the dual descriptor. Journal of Computational Chemistry. 36: 649-59. PMID 25649932 DOI: 10.1002/jcc.23840  0.56
2015 Tognetti V, Morell C, Joubert L. Atomic electronegativities in molecules Chemical Physics Letters. 635: 111-115. DOI: 10.1016/j.cplett.2015.05.057  0.88
2015 Morell C, Tognetti V, Bignon E, Dumont E, Hernandez-Haro N, Herrera B, Grand A, Gutiérrez-Oliva S, Joubert L, Toro-Labbé A, Chermette H. Insights into the chemical meanings of the reaction electronic flux Theoretical Chemistry Accounts. 134. DOI: 10.1007/s00214-015-1730-7  0.88
2015 Harrath K, Essalah K, Morell C, Chermette H, Boughdiri S. Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study Theoretical Chemistry Accounts. 134. DOI: 10.1007/s00214-015-1694-7  0.88
2015 Tognetti V, Morell C, Joubert L. Quantifying electro/nucleophilicity by partitioning the dual descriptor Journal of Computational Chemistry. DOI: 10.1002/jcc.23840  0.88
2015 Bignon E, Gattuso H, Morell C, Dumont E, Monari A. DNA Photosensitization by an "Insider": Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside Chemistry - a European Journal. DOI: 10.1002/chem.201501212  0.56
2014 Morell C, Gázquez JL, Vela A, Guégan F, Chermette H. Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors. Physical Chemistry Chemical Physics : Pccp. 16: 26832-42. PMID 25375814 DOI: 10.1039/c4cp03167a  0.72
2014 Guégan F, Mignon P, Tognetti V, Joubert L, Morell C. Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands. Physical Chemistry Chemical Physics : Pccp. 16: 15558-69. PMID 24953947 DOI: 10.1039/c4cp01613k  0.56
2014 Grand A, Jorge N, Morell C, Cadet J, Eriksson LA. Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product. Journal of Molecular Modeling. 20: 2290. PMID 24863534 DOI: 10.1007/s00894-014-2290-9  0.88
2014 Morell C, Gázquez JL, Vela A, Guégan F, Chermette H. Revisiting electroaccepting and electrodonating powers: Proposals for local electrophilicity and local nucleophilicity descriptors Physical Chemistry Chemical Physics. 16: 26832-26842. DOI: 10.1039/c4cp03167a  0.88
2014 Guégan F, Mignon P, Tognetti V, Joubert L, Morell C. Dual descriptor and molecular electrostatic potential: Complementary tools for the study of the coordination chemistry of ambiphilic ligands Physical Chemistry Chemical Physics. 16: 15558-15569. DOI: 10.1039/c4cp01613k  0.88
2014 Pépin-Donat B, Ottone C, Morell C, Lombard C, Lefrançois A, Reiss P, Leclerc M, Sadki S. Electron paramagnetic resonance tracing of electronic transfers in push-pull copolymers/PCBM or nanocrystal composites Journal of Physical Chemistry C. 118: 20647-20660. DOI: 10.1021/jp505812q  0.88
2013 Tognetti V, Morell C, Ayers PW, Joubert L, Chermette H. A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails. Physical Chemistry Chemical Physics : Pccp. 15: 14465-75. PMID 23892788 DOI: 10.1039/c3cp51169c  0.72
2013 Labet V, Jorge N, Morell C, Douki T, Grand A, Cadet J, Eriksson LA. UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct--a DFT study of the oxetane intermediate ring opening. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 12: 1509-16. PMID 23831678 DOI: 10.1039/c3pp50069a  0.88
2013 Morell C, Grand A, Toro-Labbé A, Chermette H. Is hyper-hardness more chemically relevant than expected? Journal of Molecular Modeling. 19: 2893-900. PMID 23475291 DOI: 10.1007/s00894-013-1778-z  0.88
2013 Merouani H, Morell C, Ouddai N, Chermette H. DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links Canadian Journal of Chemistry. 91: 811-820. DOI: 10.1139/cjc-2012-0521  0.88
2013 Tognetti V, Morell C, Ayers PW, Joubert L, Chermette H. A proposal for an extended dual descriptor: A possible solution when Frontier Molecular Orbital Theory fails Physical Chemistry Chemical Physics. 15: 14465-14475. DOI: 10.1039/c3cp51169c  0.88
2012 Morell C, Herrera B, Gutiérrez-Oliva S, Cerón ML, Grand A, Toro-Labbé A. A relation between different scales of electrophilicity: are the scales consistent along a chemical reaction? The Journal of Physical Chemistry. A. 116: 7074-81. PMID 22630353 DOI: 10.1021/jp209955c  0.88
2012 Grand A, Cadet J, Eriksson LA, Labet V, Jorge NL, Schreiber ML, Douki T, Morell C. Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives Theoretical Chemistry Accounts. 131: 1-11. DOI: 10.1007/s00214-012-1187-x  0.88
2011 Morell C, Labet V, Ayers PW, Genovese L, Grand A, Chermette H. Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers). The Journal of Physical Chemistry. A. 115: 8032-40. PMID 21634438 DOI: 10.1021/jp202839u  0.88
2011 Morell C, Ayers PW, Grand A, Chermette H. Application of the electron density force to chemical reactivity. Physical Chemistry Chemical Physics : Pccp. 13: 9601-8. PMID 21503299 DOI: 10.1039/c0cp02083d  0.88
2011 Berton N, Ottone C, Labet V, De Bettignies R, Bailly S, Grand A, Morell C, Sadki S, Chandezon F. New alternating copolymers of 3,6-carbazoles and dithienylbenzothiadiazoles: Synthesis, characterization, and application in photovoltaics Macromolecular Chemistry and Physics. 212: 2127-2141. DOI: 10.1002/macp.201100209  0.88
2010 Labet V, Morell C, Toro-Labbé A, Grand A. Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms. Physical Chemistry Chemical Physics : Pccp. 12: 4142-51. PMID 20379505 DOI: 10.1039/b924589h  0.88
2010 Labet V, Morell C, Douki T, Cadet J, Eriksson LA, Grand A. Hydrolytic deamination of 5,6-dihydrocytosine in a protic medium: a theoretical study. The Journal of Physical Chemistry. A. 114: 1826-34. PMID 20055498 DOI: 10.1021/jp9049044  0.88
2010 Morell C, Labet V, Ayers PW, Jorge NL, Grand A. Extending the 'Grochala-Albrecht-Hoffmann approximation' to the determination of the first excited state potential energy profile of a reaction step Chemical Physics Letters. 485: 371-375. DOI: 10.1016/j.cplett.2009.12.060  0.88
2009 Morell C, Labet V, Grand A, Ayers PW, De Proft F, Geerlings P, Chermette H. Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential. Journal of Chemical Theory and Computation. 5: 2274-83. PMID 26616614 DOI: 10.1021/ct900248a  0.88
2009 Cárdenas C, Rabi N, Ayers PW, Morell C, Jaramillo P, Fuentealba P. Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential. The Journal of Physical Chemistry. A. 113: 8660-7. PMID 19580251 DOI: 10.1021/jp902792n  0.68
2009 Morell C, Labet V, Grand A, Chermette H. Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness. Physical Chemistry Chemical Physics : Pccp. 11: 3417-23. PMID 19421543 DOI: 10.1039/b818534d  0.88
2009 Labet V, Grand A, Morell C, Cadet J, Eriksson LA. Mechanism of nitric oxide induced deamination of cytosine. Physical Chemistry Chemical Physics : Pccp. 11: 2379-86. PMID 19325969 DOI: 10.1039/b818669c  0.88
2009 Labet V, Morell C, Cadet J, Eriksson LA, Grand A. Hydrolytic deamination of 5-methylcytosine in protic medium--a theoretical study. The Journal of Physical Chemistry. A. 113: 2524-33. PMID 19220027 DOI: 10.1021/jp808902j  0.88
2009 Cárdenas C, Rabi N, Ayers PW, Morell C, Jaramillo P, Fuentealba P. Chemical reactivity descriptors for ambiphilic reagents: Dual descriptor, local hypersoftness, and electrostatic potential Journal of Physical Chemistry A. 113: 8660-8667. DOI: 10.1021/jp902792n  0.88
2009 Morell C, Labet V, Grand A, Ayers PW, De Proft F, Geerlings P, Chermette H. Characterization of the chemical behavior of the low excited states through a local chemical potential Journal of Chemical Theory and Computation. 5: 2274-2283. DOI: 10.1021/ct900248a  0.88
2008 Morell C, Ayers PW, Grand A, Gutiérrez-Oliva S, Toro-Labbé A. Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Deltaf(r). Physical Chemistry Chemical Physics : Pccp. 10: 7239-46. PMID 19060968 DOI: 10.1039/b810343g  0.88
2008 Labet V, Morell C, Grand A, Toro-Labbé A. Theoretical study of cytosine deamination from the perspective of the reaction force analysis. The Journal of Physical Chemistry. A. 112: 11487-94. PMID 18928267 DOI: 10.1021/jp8059097  0.88
2008 Labet V, Morell C, Grand A, Cadet J, Cimino P, Barone V. Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study. Organic & Biomolecular Chemistry. 6: 3300-5. PMID 18802636 DOI: 10.1039/b805589k  0.88
2008 Morell C, Grand A, Gutiérrez-Oliva S, Toro-Labbé A. Chapter 7 Using the reactivity-selectivity descriptor Δ f(r) in organic chemistry Theoretical and Computational Chemistry. 19: 101-117. DOI: 10.1016/S1380-7323(07)80008-2  0.88
2008 Morell C, Hocquet A, Grand A, Jamart-Grégoire B. A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r) Journal of Molecular Structure: Theochem. 849: 46-51. DOI: 10.1016/j.theochem.2007.10.014  0.88
2008 Labet V, Grand A, Morell C, Cadet J, Eriksson LA. Proton catalyzed hydrolytic deamination of cytosine: A computational study Theoretical Chemistry Accounts. 120: 429-435. DOI: 10.1007/s00214-008-0418-7  0.88
2007 Grand A, Morell C, Labet V, Cadet J, Eriksson LA. *H atom and *OH radical reactions with 5-methylcytosine. The Journal of Physical Chemistry. A. 111: 8968-72. PMID 17722896 DOI: 10.1021/jp0737799  0.88
2007 Ayers PW, Morell C, De Proft F, Geerlings P. Understanding the Woodward-Hoffmann rules by using changes in electron density. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 8240-7. PMID 17639522 DOI: 10.1002/chem.200700365  0.68
2007 Ayers PW, Morell C, De Proft F, Geerlings P. Understanding the Woodward-Hoffmann rules by using changes in electron density Chemistry - a European Journal. 13: 8240-8247. DOI: 10.1002/chem.200700365  0.88
2006 Xerri B, Morell C, Grand A, Cadet J, Cimino P, Barone V. Radiation-induced formation of DNA intrastrand crosslinks between thymine and adenine bases: A theoretical approach. Organic & Biomolecular Chemistry. 4: 3986-92. PMID 17047880 DOI: 10.1039/b609134b  0.88
2006 Xerri B, Morell C, Grand A, Cadet J, Cimino P, Barone V. Radiation-induced formation of DNA intrastrand crosslinks between thymine and adenine bases: A theoretical approach. Organic & Biomolecular Chemistry. 4: 3986-92. PMID 17047880 DOI: 10.1039/b609134b  0.88
2006 Morell C, Grand A, Toro-Labbé A. Theoretical support for using the Δf(r) descriptor Chemical Physics Letters. 425: 342-346. DOI: 10.1016/j.cplett.2006.05.003  0.88
2006 Morell C, Grand A, Toro-Labbé A. Theoretical support for using the Δf(r) descriptor Chemical Physics Letters. 425: 342-346. DOI: 10.1016/j.cplett.2006.05.003  0.88
2005 Morell C, Grand A, Toro-Labbé A. New dual descriptor for chemical reactivity. The Journal of Physical Chemistry. A. 109: 205-12. PMID 16839107 DOI: 10.1021/jp046577a  0.88
2005 Morell C, Grand A, Toro-Labbé A. New dual descriptor for chemical reactivity. The Journal of Physical Chemistry. A. 109: 205-12. PMID 16839107 DOI: 10.1021/jp046577a  0.88
2003 Cadet J, Grand A, Morell C, Letelier JR, Moncada JL, Toro-Labbé A. Theoretical study of the internal rotation of the hydroxylic group of the enol form of guanine Journal of Physical Chemistry A. 107: 5334-5341. DOI: 10.1021/jp021976w  0.88
2003 Cadet J, Grand A, Morell C, Letelier JR, Moncada JL, Toro-Labbé A. Theoretical study of the internal rotation of the hydroxylic group of the enol form of guanine Journal of Physical Chemistry A. 107: 5334-5341. DOI: 10.1021/jp021976w  0.88
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