2023

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Angelo Pio Sebaaly, Hugo Dias, Lorraine Christ, Lynda Merzoud, Henry Chermette, et al.. Insight into the Varying Reactivity of Different Catalysts for CO2 Cycloaddition into Styrene Oxide: An Experimental and DFT Study. International Journal of Molecular Sciences, 2023, 24 (3), pp.2123. ⟨10.3390/ijms24032123⟩. ⟨hal-04002418⟩

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Djamel Taharchaouche, Nadjia Latelli, Hafida Merouani, Boussebbat Wahiba, Naima Mechehoud, et al.. Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2023. ⟨hal-03917879⟩

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Henry Chermette, Chafia Sobhi, Lynda Merzoud, Souad Bouasla, Abdelmalek Khorief Nacereddine, et al.. Understanding the Mechanism and Regio-and Stereo selectivity of [3+2] Cycloaddition Reactions between Substituted Azomethine ylide and 3,3,3-Trifluoro-1-nitroprop-1-ene, within the Molecular Electron Density Theory. Journal of Computational Chemistry, In press. ⟨hal-03932754⟩

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2022

Journal articles

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Noemi Hernandez-Haro, Christian Solis-Calero, Rodrigo Casasnovas, Christophe Morell, Andre Grand, et al.. Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate. International Journal of Molecular Sciences, 2022, 23 (18), pp.10621. ⟨10.3390/ijms231810621⟩. ⟨hal-04002407⟩

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Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison Chapman, Shubin Liu, et al.. Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents. Frontiers in Chemistry, 2022, 10, ⟨10.3389/fchem.2022.906674⟩. ⟨hal-03726252⟩

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Nawel Redjem, Salima Lakehal, Aicha Lakehal, Christophe Morell, Lynda Merzoud, et al.. Reactivity and a Charge-Transfer Model Analysis in Aminopolycarboxylic–Metal Complexes. Inorganic Chemistry, 2022, 61 (11), pp.4673-4680. ⟨10.1021/acs.inorgchem.1c03860⟩. ⟨hal-03669573⟩

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Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison Chapman, Shubin Liu, et al.. Molecular Interactions from the Density Functional Theory for Chemical Reactivity: Interaction Chemical Potential, Hardness, and Reactivity Principles. Frontiers in Chemistry, 2022, 10, pp.929464. ⟨10.3389/fchem.2022.929464⟩. ⟨hal-03776331⟩

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2021

Journal articles

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Fatima Mechachti, Salima Lakehal, Aicha Lakehal, Christophe Morell, Lynda Merzoud, et al.. Predicted structure and selectivity of 3d transition metal complexes with glutamic N , N -bis(carboxymethyl) acid. New Journal of Chemistry, 2021, 45 (39), pp.18366-18378. ⟨10.1039/d1nj03298d⟩. ⟨hal-03508470⟩

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Lynda Merzoud, Frédéric Guégan, Henry Chermette, Christophe Morell. Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints. Journal of Computational Chemistry, 2021, 42 (19), pp.1364-1372. ⟨10.1002/jcc.26548⟩. ⟨hal-03279437⟩

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Abdelmalek Khorief Nacereddine, Lynda Merzoud, Christophe Morell, Henry Chermette. A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde. Journal of Computational Chemistry, 2021, 42 (18), pp.1296-1311. ⟨10.1002/jcc.26547⟩. ⟨hal-03279446⟩

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Emmanuelle Bignon, Natacha Gillet, Tao Jiang, Christophe Morell, Elise Dumont. A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle. Journal of Physical Chemistry Letters, 2021, 12 (25), pp.6014-6019. ⟨10.1021/acs.jpclett.1c01058⟩. ⟨hal-03279410⟩

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Jorge Martínez‐araya, Christophe Morell. The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal‐organic Mo‐Oxo catalyst. Journal of Computational Chemistry, 2021, 42 (16), pp.1118-1125. ⟨10.1002/jcc.26526⟩. ⟨hal-03225031⟩

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Sébastien Menant, Frédéric Guégan, Vincent Tognetti, Lynda Merzoud, Laurent Joubert, et al.. Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds. Molecules, 2021, 26 (20), pp.6218. ⟨10.3390/molecules26206218⟩. ⟨hal-03449144⟩

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2020

Journal articles

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Emmanuelle Bignon, Victor Claerbout, Tao Jiang, Christophe Morell, Natacha Gillet, et al.. Nucleosomal embedding reshapes the dynamics of abasic sites. Scientific Reports, 2020, 10 (1), pp.17314. ⟨10.1038/s41598-020-73997-y⟩. ⟨hal-03157466⟩

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Frédéric Guégan, Vincent Tognetti, Jorge Martínez-Araya, Henry Chermette, Lynda Merzoud, et al.. A statistical thermodynamics view of electron density polarisation: application to chemical selectivity. Physical Chemistry Chemical Physics, 2020, 22 (41), pp.23553-23562. ⟨10.1039/d0cp03228j⟩. ⟨hal-02995165⟩

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Paul Geerlings, Eduardo Chamorro, Pratim Kumar Chattaraj, Frank de Proft, José Gázquez, et al.. Conceptual density functional theory: status, prospects, issues. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2020, 139 (2), pp.36. ⟨10.1007/s00214-020-2546-7⟩. ⟨hal-02473087⟩

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Frédéric Guégan, T. Pigeon, F. de Proft, Vincent Tognetti, Laurent Joubert, et al.. Understanding Chemical Selectivity through Well Selected Excited States. Journal of Physical Chemistry A, 2020, 124 (4), pp.633-641. ⟨10.1021/acs.jpca.9b09978⟩. ⟨hal-02472987⟩

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Walid Lamine, Salima Boughdiri, Lorraine Christ, Lynda Merzoud, Christophe Morell, et al.. Relaxation of Kohn-Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en](2) Zn complexes. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2020, 139, pp.Article number: 7. ⟨10.1007/s00214-019-2511-5⟩. ⟨hal-02433302⟩

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2019

Journal articles

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Lynda Merzoud, Amar Saal, Christophe Morell, Henry Chermette. Substituent Effect on the Himbert Intramolecular Arene/Allene Diels–Alder Reaction: NBO Analysis and State Specific Dual Descriptors. Journal of Physical Chemistry A, 2019, 123 (50), pp.10730-10738. ⟨10.1021/acs.jpca.9b08773⟩. ⟨hal-02438859⟩

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Frédéric Guégan, Julie Jung, Boris Le Guennic, François Riobé, Olivier Maury, et al.. Evidencing under-barrier phenomena in a Yb( iii ) SMM: a joint luminescence/neutron diffraction/SQUID study. Inorganic Chemistry Frontiers, 2019, 6 (11), pp.3152-3157. ⟨10.1039/C9QI00726A⟩. ⟨hal-02357834⟩

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Yohann Clément, Alexandra Gaubert, Anne Bonhommé, Pédro Marote, Ashley Mungroo, et al.. RAMAN spectroscopy combined with advanced chemometric methods: a new approach for detergent deformulation. Talanta, 2019, 195, pp.441-446. ⟨10.1016/j.talanta.2018.11.064⟩. ⟨hal-01937751⟩

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Rola Mostafa, Eric Brémond, Carlo Adamo, Ilaria Ciofini, Christophe Morell, et al.. Does the gradient-regulated connection improve the description of correlated metal bond properties?. International Journal of Quantum Chemistry, 2019, pp.e25831. ⟨10.1002/qua.25831⟩. ⟨hal-01937247⟩

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Walid Lamine, S. Boughdiri, L. Christ, Christophe Morell, Henry Chermette. Coordination chemistry of Zn2+ with Sal(ph)en ligands: Tetrahedral coordination or penta-coordination? a DFT analysis. Journal of Computational Chemistry, 2019, 40 (5), pp.717-725. ⟨10.1002/jcc.25755⟩. ⟨hal-02020130⟩

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Marwa Manachou, Christophe Morell, Henry Chermette, Salima Boughdiri. Theoretical study of the mechanism and regioselectivity in the formation of pyrazolo[1,5-a]- [1,3,5]-triazines and pyrazolo[1,5-a]-[1,3,5]triazinones: a DFT study. Chemical Physics Letters, 2019, 727, pp.95-104. ⟨10.1016/j.cplett.2019.04.054⟩. ⟨hal-02108912⟩

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2018

Journal articles

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Salima Lakehal, Aicha Lakehal, Malika Bouchagour, Christophe Morell, Henry Chermette. Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2). Journal of Molecular Modeling, 2018, 24 (11), pp.Article Number: 327. ⟨10.1007/s00894-018-3852-z⟩. ⟨hal-01915888⟩

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Emeric Jeamet, Jean Septavaux, Alexandre Héloin, Marion Donnier-Marechal, Melissa Dumartin, et al.. Wetting the lock and key enthalpically favours polyelectrolyte binding. Chemical Science, 2018, 10, pp.277-283. ⟨10.1039/C8SC02966K⟩. ⟨hal-01917669⟩

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Lynda Merzoud, Amar Saal, Ramdane Moussaoui, Ourida Ouamerali, Christophe Morell, et al.. 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, 2018, 20 (23), pp.16102-16116. ⟨10.1039/c8cp00985f⟩. ⟨hal-01858417⟩

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Walid Lamine, Salima Boughdiri, Erwan Jeanneau, Corinne Sanglar, Christophe Morell, et al.. Unexpected Structure of a Helical N 4 -Schiff-Base Zn(II) Complex and Its Demetallation: Experimental and Theoretical Studies. ChemPhysChem, 2018, 19, pp.2938-2946. ⟨10.1002/cphc.201800514⟩. ⟨hal-01900229⟩

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Frédéric Guégan, François Riobé, Olivier Maury, Julie Jung, Boris Le Guennic, et al.. Teaching an old molecule new tricks Evidence and rationalisation of the slow magnetisation dynamics in [DyTp2Acac]. Inorganic Chemistry Frontiers, 2018, 5 (6), pp.1346-1353. ⟨10.1039/c8qi00174j⟩. ⟨hal-01835016⟩

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Frédéric Guégan, Walid Lamine, Henry Chermette, Christophe Morell. Comment on “Revisiting the definition of local hardness and hardness kernel” by C. A. Polanco-Ramirez, M. Franco-Pérez, J. Carmona-Espíndola, J. L. Gázquez and P. W. Ayers, Phys. Chem. Chem. Phys. , 2017, 19 , 12355. Physical Chemistry Chemical Physics, 2018, 20 (13), pp.9006-9010. ⟨10.1039/c7cp04100d⟩. ⟨hal-01803639⟩

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2017

Journal articles

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Emmanuelle Bignon, Chen-Hui Chan, Christophe Morell, Antonio Monari, Jean-Luc Ravanat, et al.. Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity. Chemistry - A European Journal, 2017, 23 (52), pp.12845-12852. ⟨10.1002/chem.201702065⟩. ⟨hal-01646327⟩

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Emmanuelle Bignon, Marco Marazzi, Vanessa Besancenot, Hugo Gattuso, Guillaume Drouot, et al.. Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process . Scientific Reports, 2017, 7, pp. Article Number: 8885 ⟨10.1038/s41598-017-09406-8⟩. ⟨hal-01583391⟩

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Alain Ramon Miranda-Quintana, Marco Martinez Gonzalez, David Hernandez-Castillo, Luis A Montero-Cabrera, Paul W. Ayers, et al.. Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study . Journal of Molecular Modeling, 2017, 23 (8), pp.Article Number: 236 ⟨10.1007/s00894-017-3382-0⟩. ⟨hal-01579378⟩

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Vincent Tognetti, Frédéric Guégan, Dominique Luneau, Henry Chermette, Christophe Morell, et al.. Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (7), pp.85. ⟨10.1007/s00214-017-2116-9⟩. ⟨hal-01574762⟩

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François Dehez, Hugo Gattuso, Emmanuelle Bignon, Christophe Morell, Elise Dumont, et al.. Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates. Nucleic Acids Research, 2017, 45 (7), pp.3654-3662. ⟨10.1093/nar/gkx148⟩. ⟨hal-01518937⟩

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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, 2017, 45 (4), pp.2188-2195. ⟨10.1093/nar/gkw1253⟩. ⟨hal-01449663⟩

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2016

Journal articles

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Amélie Levet, Claire Bordes, Yohann Clément, Pierre Mignon, Christophe Morell, et al.. Acute aquatic toxicity of organic solvents modeled by QSARs.. Journal of Molecular Modeling, 2016, 22 (12), pp.article number: 288. ⟨10.1007/s00894-016-3156-0⟩. ⟨hal-01546591⟩

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Amélie Levet, Claire Bordes, Yohann Clément, Pierre Mignon, Henry Chermette, et al.. Solvent database and in silico classification: A new methodology for solvent substitution and its application for microencapsulation process.. International Journal of Pharmaceutics, 2016, 509 (1-2), pp.454-464. ⟨10.1016/j.ijpharm.2016.05.053⟩. ⟨hal-01546589⟩

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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, 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, 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, 2016, 18 (2), pp.982-990 ⟨10.1039/c5cp04982b⟩. ⟨hal-01363811⟩

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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, 2016, 44 (18), pp.8588-8599. ⟨10.1093/nar/gkw773⟩. ⟨hal-01449647⟩

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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, 2016, 22 (35), pp.12358-12362. ⟨10.1002/chem.201601287⟩. ⟨hal-01449792⟩

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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, 2016, 7 (19), pp.3760-3765. ⟨10.1021/acs.jpclett.6b01692⟩. ⟨hal-01449702⟩

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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, 2015, 134 (11), pp.133. ⟨10.1007/s00214-015-1730-7⟩. ⟨hal-01363815⟩

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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, 2015, 134, pp.98. ⟨10.1007/s00214-015-1694-7⟩. ⟨hal-01363816⟩

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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, 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, 2015, 635, pp.111-115. ⟨10.1016/j.cplett.2015.05.057⟩. ⟨hal-01229352⟩

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Vincent Tognetti, Christophe Morell, Laurent Joubert. Quantifying electro/nucleophilicity by partitioning the dual descriptor. Journal of Computational Chemistry, 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, 2015, 16 (15), pp.3151-3155. ⟨10.1002/cphc.201500465⟩. ⟨in2p3-01214889⟩

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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, 2015, 17 (14), pp.9359-9368. ⟨10.1039/c4cp05454g⟩. ⟨hal-01187515⟩

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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, 2014, 16 (29), pp.15558-15569. ⟨10.1039/c4cp01613k⟩. ⟨hal-01071829⟩

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André Grand, Nelly Lidia Jorge, Christophe Morell, Jean Cadet, Leif A. Eriksson. Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product. Journal of Molecular Modeling, 2014, 20 (6), pp.2290-2299. ⟨10.1007/s00894-014-2290-9⟩. ⟨hal-01071816⟩

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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, 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, 2014, 118 (35), pp.20647-20660. ⟨10.1021/jp505812q⟩. ⟨hal-01070725⟩

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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, 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, 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, 2013, 19 (7), pp.2893-2900. ⟨10.1007/s00894-013-1778-z⟩. ⟨hal-00850197⟩

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Vanessa Labet, Nelly Lidia 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 , 2013, pp.1-8. ⟨10.1039/C3PP50069A⟩. ⟨hal-00842451⟩

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2012

Journal articles

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André Grand, Jean Cadet, Leif A. Eriksson, Vanessa Labet, Nelly L. Jorge, et al.. Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (4), pp.11. ⟨hal-02054578⟩

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2011

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Nicolas Berton, Chiara Ottone, Vanessa Labet, Rémi de Bettignies, Séverine Bailly, et al.. New Alternating Copolymers of 3,6-Carbazoles and Dithienylbenzothiadiazoles: Synthesis, Characterization, and Application in Photovoltaics. Macromolecular Chemistry and Physics, 2011, 212 (19), pp.2127-2141. ⟨10.1002/macp.201100209⟩. ⟨hal-02202036⟩

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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, 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, 2011, 13 (20), pp.9601-9608. ⟨10.1039/c0cp02083d⟩. ⟨hal-00877376⟩

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