Henry CHERMETTE

Professor emeritus
work phone: 0437423666

Keywords

Density Functional Theory ; Computational Chemistry ; Electronic Structure ; Quantum Chemistry ; DFT Calculations ; Molecular Structure ; Conceptual Density Functional Theory; Chemical Bonding

Publications

Publications HAL de henry,chermette

2019

Journal articles

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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, Wiley, 2019, pp.e25831. ⟨10.1002/qua.25831⟩. ⟨hal-01937247⟩
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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, Elsevier, 2019, In Press, Accepted Manuscript. ⟨10.1016/j.cplett.2019.04.054⟩. ⟨hal-02108912⟩
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2018

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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, Springer Verlag (Germany), 2018, 24 (11), pp.Article Number: 327. ⟨10.1007/s00894-018-3852-z⟩. ⟨hal-01915888⟩
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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, Wiley-VCH Verlag, 2018, pp.2938-2946. ⟨10.1002/cphc.201800514⟩. ⟨hal-01900229⟩
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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, Royal Society of Chemistry, 2018, 20 (13), pp.9006-9010. ⟨10.1039/c7cp04100d⟩. ⟨hal-01803639⟩
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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, Royal Society of Chemistry, 2018, 20 (23), pp.16102-16116. ⟨10.1039/c8cp00985f⟩. ⟨hal-01858417⟩
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2017

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Audrey Mazière, Anna Chrostowska, Clovis Darrigan, Alain Dargelos, Alain Graciaa, et al.. Electronic structure of BN-aromatics: Choice of reliable computational tools. Journal of Chemical Physics, American Institute of Physics, 2017, 147 (16), pp.Article Number: 164306. ⟨10.1063/1.4993297⟩. ⟨hal-01646162⟩
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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, Springer Verlag, 2017, 136 (7), pp.85. ⟨10.1007/s00214-017-2116-9⟩. ⟨hal-01574762⟩
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2016

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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, Springer Verlag (Germany), 2016, 22 (12), pp.article number: 288. ⟨10.1007/s00894-016-3156-0⟩. ⟨hal-01546591⟩
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Noura Khemiri, Sabri Messaoudi, Fathi Moussa, Manef Abderrabba, Henry Chermette. Theoretical investigation on two different mechanisms of fulleropyrrolidine formation . Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, 135 (12), pp.265. ⟨10.1007/s00214-016-2018-2⟩. ⟨hal-01539745⟩
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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, Elsevier, 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, Taylor & Francis, 2016, 114 (7-8), pp.1066-1075. ⟨10.1080/00268976.2015.1134828⟩. ⟨hal-01363810⟩
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Valérian Forquet, Carles Miro Sabate, Henry Chermette, Guy Jacob, Emilie Labarthe, et al.. Energetic properties of rocket propellants evaluated through the computational determination of heats of formation of nitrogen-rich compounds . Chemistry - An Asian Journal, Wiley-VCH Verlag, 2016, 11 (5), pp.730-744. ⟨hal-01363814⟩
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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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2015

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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.e133. ⟨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, Springer Verlag, 2015, 134, pp.98. ⟨10.1007/s00214-015-1694-7⟩. ⟨hal-01363816⟩
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Douniazed Hannachi, Nadia Ouddai, Michel Arotcarena, Henry Chermette. Addition-fragmentation reaction of thionoesters compounds in free-radical polymerisation (methyl, cyanomethyl and styryl): a theoretical interpretation. Molecular Physics, Taylor & Francis, 2015, 113 (13-14), pp.1541-1550. ⟨10.1080/00268976.2014.985275⟩. ⟨hal-01186730⟩
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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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Shashank Mishra, Erwann Jeanneau, Stéphane Mangematin, Henry Chermette, Mahboubeh Poor Kalhor, et al.. A convenient and quantitative route to Sn(IV)-M M = Ti(IV), Nb(V), Ta(V) heterobimetallic precursors for dense mixed-metal oxide ceramics. Dalton Transactions, Royal Society of Chemistry, 2015, 44 (15), pp.6848-6862. ⟨10.1039/c5dt00339c⟩. ⟨hal-01149007⟩
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Leila Sadr-Arani, Pierre Mignon, Henry Chermette, Hassan Abdoul-Carime, Bernadette Farizon, et al.. Fragmentation mechanisms of cytosine, adenine and guanine ionized bases. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 11 (17), pp.11813-11826. ⟨10.1039/c5cp00104h⟩. ⟨hal-01187073⟩
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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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2014

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Stéphane Chambrey, Mahboubeh Poor Kalhor, Henry Chermette, Danielle Ballivet-Tkatchenko. Can Green Dimethyl Carbonate Synthesis be More Effective? A Catalyst Recycling Study Benefiting from Experimental Kinetics and DFT Modeling. Journal of the Brazilian Chemical Society, Sociedade Brasileira de Química, SBQ, 2014, 25 (12), pp.2350-2355. ⟨10.5935/0103-5053.20140244⟩. ⟨hal-01119565⟩
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Mahboubeh Poor Kalhor, Raphael Wischert, Christophe Copéret, Henry Chermette. Reactivity of silica supported zirconium hydride towards N2O and CO2 probe molecules: a computational point of view. New Journal of Chemistry, Royal Society of Chemistry, 2014, 38 (8), pp.3717-3721. ⟨10.1039/c4nj00352g⟩. ⟨hal-01071872⟩
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Leila Sadr-Arani, Pierre Mignon, Henry Chermette, Thierry Douki. Theoretical and experimental study of the fragmentation of protonated uracil. Chemical Physics Letters, Elsevier, 2014, 605, pp.108-114. ⟨10.1016/j.cplett.2014.05.026⟩. ⟨hal-01071776⟩
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Nadjia Latelli, Nadia Ouddai, Michel Arotçaréna, Philippe Chaumont, Pierre Mignon, et al.. Mechanism of addition-fragmentation reaction of thiocarbonyls compounds in free radical polymerization. A DFT study. Computational and Theoretical Chemistry, Elsevier, 2014, 1027, pp.39-45. ⟨10.1016/j.comptc.2013.10.018⟩. ⟨hal-00915177⟩
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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

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Amélie Levet, Claire Bordes, Yohann Clément, Pierre Mignon, Henry Chermette, et al.. Quantitative structure-activity relationship to predict acute fish toxicity of organic solvents. Chemosphere, Elsevier, 2013, 93 (6), pp.1094-1103. ⟨10.1016/j.chemosphere.2013.06.002⟩. ⟨hal-00877400⟩
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Eric Brémond, Mahboubeh Poor Kalhor, Diane Bousquet, Pierre Mignon, Ilaria Ciofini, et al.. Assessing the performances of some recently proposed density functionals for the description of organometallic structures. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2013, 132 (12), pp.UNSP 1401. ⟨10.1007/s00214-013-1401-5⟩. ⟨hal-00915704⟩
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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, NRC Research Press, 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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Pierre Mignon, Martin Tiano, Philippe Belmont, Alain Favre-Reguillon, Henry Chermette, et al.. Unusual reactivities of acridine derivatives in catalytic hydrogenation. A combined experimental and theoretical study. Journal of Molecular Catalysis A: Chemical, Elsevier, 2013, 371, pp.63-69. ⟨10.1016/j.molcata.2013.01.015⟩. ⟨hal-00877304⟩
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Leila Sadr Arani, Pierre Mignon, H. Abdoul-Carime, B. Farizon, M. Farizon, et al.. Hydrogen release from charged fragments of the uracil cation followed by their fragmentation: A DFT study. Chemical Physics Letters, Elsevier, 2013, 583, pp.165-169. ⟨10.1016/j.cplett.2013.07.082⟩. ⟨in2p3-00871668⟩
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2012

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Leila Sadr Arani, Pierre Mignon, H. Abdoul-Carime, B. Farizon, M. Farizon, et al.. DFT study of the fragmentation mechanism of uracil RNA base.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (28), pp.9855-9870. ⟨10.1039/c2cp40384f⟩. ⟨hal-00877324⟩
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Corinne Sanglar, Tim Jansen, Marius C. Silaghi, Julien Mernier, Pierre Mignon, et al.. Study of Prepolymerization Complex Formation in the Synthesis of Steroid-Based Molecularly Imprinted Polymers. Analytical Chemistry, American Chemical Society, 2012, 84 (10), pp.4481-4488. ⟨10.1021/ac3003159⟩. ⟨hal-00786070⟩
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Sameh Ayadi, Pierre Mignon, Manef Abderrabba, Henry Chermette. Theoretical study of the polymerization of p-tert-butyl-anisol. International Journal of Quantum Chemistry, Wiley, 2012, 112 (9), pp.2154-2159. ⟨10.1002/qua.23162⟩. ⟨hal-00877317⟩
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Eric Brémond, D. Pilard, I. Ciofini, Henry Chermette, C. Adamo, et al.. Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family. Theoretica Chimica Acta, 2012, 131, pp.1184. ⟨10.1007/S00214-012-1184-0⟩. ⟨hal-00762130⟩
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Pierre Mignon, Marc Pera-Titus, Henry Chermette. Oxo iron(IV) as an oxidative active intermediate of p-chlorophenol in the Fenton reaction: a DFT study.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (11), pp.3766-3774. ⟨10.1039/c2cp23231f⟩. ⟨hal-00877340⟩
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Mahboubeh Poor Kalhor, Henry Chermette, Danielle Ballivet-Tkatchenko. Reactivity of dialkoxydibutylstannanes toward carbon dioxide: A DFT study of electronic and steric effects. Polyhedron, Elsevier, 2012, 32 (1), pp.73-77. ⟨10.1016/j.poly.2011.09.035⟩. ⟨hal-00697209⟩
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Anne Piram, René Faure, Henry Chermette, Claire Bordes, Bernard Herbreteau, et al.. Photochemical behaviour of propranolol in environmental waters: the hydroxylated photoproducts. International Journal of Environmental Analytical Chemistry, Taylor & Francis, 2012, 92 (1), pp.96-109. ⟨10.1080/03067319.2010.497920⟩. ⟨hal-00876038⟩
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Henry Chermette, Frédéric Lefebvre. Theoretical study of the four isomers of [Siw11o39]8−: Structure, stability and physical properties. Comptes Rendus Chimie, Elsevier Masson, 2012, 15 (2-3), pp.143-151. ⟨10.1016/j.crci.2011.09.002⟩. ⟨hal-00698507⟩
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2011

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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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Jeff Espinas, Jérémie Pelletier, Erwan Jeanneau, Ulrich Darbost, Kai C. Szeto, et al.. Synthesis of novel tantalacalixarene complexes: first example of intramolecular CH activation of monodepleted aromatic ring. Organometallics, American Chemical Society, 2011, 30 (13), pp.3512-3521. ⟨10.1021/om200140u⟩. ⟨hal-00877430⟩
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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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Mahboubeh Poor Kalhor, Henry Chermette, Stéphane Chambrey, Danielle Ballivet-Tkatchenko. From CO2 to dimethyl carbonate with dialkyldimethoxystannanes: the key role of monomeric species.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (6), pp.2401-2408. ⟨10.1039/c0cp02089c⟩. ⟨hal-00877433⟩
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Xavier Rozanska, Françoise Delbecq, Philippe Sautet, Fréderic Lefebvre, Sergei Borshch, et al.. Polyoxometalate Grafting onto Silica: Stability Diagrams of H3PMo12O40 on {001}, {101}, and {111)-Cristobalite Surfaces Analyzed by DFT. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (35), pp.15955-15959. ⟨10.1039/C1CP21171D⟩. ⟨hal-00986811⟩
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