2023

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Oussama Khaoua, Noura Benbellat, Samira Zeroual, Soumia Mouffouk, Stéphane Golhen, et al.. Combined experimental, computational studies (synthesis, crystal structural, DFT calculations, spectral analysis) and biological evaluation of the new homonuclear complexDi-µ-benzoato-bis [benzoatodipyridinecobalt (II)]. Journal of Molecular Structure, 2023, 1273, pp.134331. ⟨10.1016/j.molstruc.2022.134331⟩. ⟨hal-03903768⟩

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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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Dalila Kamli, Douniazed Hannachi, Djamila Samsar, Henry Chermette. Bis-TTF-Ge derivates: Promising Linear and Nonlinear Optical Properties, a Theoretical Investigation. New Journal of Chemistry, In press, ⟨10.1039/D2NJ03671A⟩. ⟨hal-03900567⟩

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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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Peter Blaha, Henry Chermette. Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday. Computation, 2022, 10 (5), pp.78. ⟨10.3390/computation10050078⟩. ⟨hal-03675490⟩

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Ahlem Khireddine, Mebarek Boukelkoul, Yusuf Atalay, Ömer Tamer, Lynda Merzoud, et al.. Structural, Electronic, Thermodynamic, Optical and Nonlinear Optical Properties of Curcumin Complexes with Transition Metals: DFT and TD‐DFT Study. ChemistrySelect, 2022, 7 (14), pp.Article Number: 202104442. ⟨10.1002/slct.202104442⟩. ⟨hal-03675433⟩

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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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Eric Brémond, Vincent Tognetti, Henry Chermette, Juan Carlos Sancho-García, Laurent Joubert, et al.. Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations. Journal of Chemical Theory and Computation, 2022, pp.acs.jctc.1c00981. ⟨10.1021/acs.jctc.1c00981⟩. ⟨hal-03519879⟩

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Andrew Michael Teale, Trygve Helgaker, Andreas Savin, Carlo Adano, Bálint Aradi, et al.. DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science. Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩. ⟨hal-03770771⟩

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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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Diane Bijou, Thibaut Cornier, Shashank Mishra, Lynda Merzoud, Henry Chermette, et al.. Synthesis and Thermal Behavior of Heteroleptic γ‐Substituted Acetylacetonate‐Alkoxides of Titanium. European Journal of Inorganic Chemistry, 2021, 2021 (20), pp.1976-1983. ⟨10.1002/ejic.202100209⟩. ⟨hal-04002613⟩

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Meriem Zaidi, Douniazed Hannachi, Henry Chermette. Correlation between Second Ionization Potential and Nonlinear Optical Properties of Bivalent Transition-Metal Complexes: A Quantum Chemical Study. Inorganic Chemistry, 2021, 60 (9), pp.6616-6632. ⟨10.1021/acs.inorgchem.1c00412⟩. ⟨hal-03267358⟩

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D. Bijou, T. Cornier, S. Mishra, L. Merzoud, Henry Chermette, et al.. Synthesis and Thermal Behavior of Heteroleptic gamma-Substituted Acetylacetonate-Alkoxides of Titanium. European Journal of Inorganic Chemistry, 2021, 2021 (20), pp.1976-1983. ⟨10.1002/ejic.202100209⟩. ⟨hal-03228292⟩

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Douniazed Hannachi, Nour El Houda Amrane, Lynda Merzoud, Henry Chermette. Exploring the Antioxidant Activity of Thiaflavan Compounds: a Quantum Chemical Study. New Journal of Chemistry, 2021, 45, pp.13451-13462. ⟨10.1039/D1NJ01996A⟩. ⟨hal-03275493⟩

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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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Miguel Alonso de La Peña, Lynda Merzoud, Walid Lamine, A. Tuel, Henry Chermette, et al.. Robust pyrrole-Schiff base Zinc complexes as novel catalysts for the selective cycloaddition of CO2 to epoxides. Journal of CO2 Utilization, 2021, 44, pp.101380. ⟨10.1016/j.jcou.2020.101380⟩. ⟨hal-03171575⟩

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2020

Journal articles

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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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Mahboubeh Poor Kalhor, Henry Chermette, Danielle Ballivet-Tkatchenko. Dimethyl Carbonate Synthesis from CO 2 and Dimethoxytin(IV) Complexes: The Anatomy of the Alkylation Step Viewed from DFT Modeling. Industrial and engineering chemistry research, 2020, 59 (15), pp.6867-6873. ⟨10.1021/acs.iecr.9b05491⟩. ⟨hal-02555024⟩

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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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Harry Ramanantoanina, Lynda Merzoud, Jules Tshishimbi Muya, Henry Chermette, Claude A. Daul. Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2. Journal of Physical Chemistry A, 2020, 124 (1), pp.152-164. ⟨10.1021/acs.jpca.9b09755⟩. ⟨hal-02459300⟩

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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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Douniazed Hannachi, Mohamed Fahim Haroun, Ahlem Khireddine, Henry Chermette. Optical and nonlinear optical properties of Ln(Tp) 2 , where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study. New Journal of Chemistry, 2019, 43 (36), pp.14377-14389. ⟨10.1039/C9NJ03232K⟩. ⟨hal-02437905⟩

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Maryam Rahimi, Saeid Jamehbozorgi, Henry Chermette, Reza Ghiasi, Mahboubeh Poor Kalhor. Computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes. Eurasian Chemical Communications, 2019, 1 (5), pp.411-418. ⟨10.33945/SAMI/ECC.2019.5.1⟩. ⟨hal-02437919⟩

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Maryam Rahimi, Henry Chermette, Saeed Jamehbozorgi, Reza Ghiasi, Mahboubeh Poor Kalhor. Theoretical Study of Substituent Effect on the Electronic and Optical Properties of 4-Substituted Ferrocenylethynylbenzenes. Russian Journal of Physical Chemistry A, Focus on Chemistry / Zhurnal fizicheskoi khimii, 2019, 93 (9), pp.1747-1753. ⟨10.1134/S0036024419090139⟩. ⟨hal-02437911⟩

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Juan Andres, Paul Ayers, Roberto A Boto, Ramon Carbó‐dorca, Henry Chermette, et al.. Nine questions on energy decomposition analysis. Journal of Computational Chemistry, 2019, 40 (26), pp.2248-2283. ⟨10.1002/jcc.26003⟩. ⟨hal-02330538⟩

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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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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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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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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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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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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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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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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, 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, 2017, 136 (7), pp.85. ⟨10.1007/s00214-017-2116-9⟩. ⟨hal-01574762⟩

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R. Ben Said, K. Essalah, K. Sanhoury, K. Hussein, S. Boughdiri, et al.. DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2. Journal of Molecular Modeling, 2017, 23 (4), pp.Article Number: 146. ⟨10.1007/s00894-017-3263-6⟩. ⟨hal-01539994⟩

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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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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, 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, 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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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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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, 2016, 11 (5), pp.730-744. ⟨10.1002/asia.201501204⟩. ⟨hal-01363814⟩

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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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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, 2015, 113 (13-14), pp.1541-1550. ⟨10.1080/00268976.2014.985275⟩. ⟨hal-01186730⟩

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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, 2015, 44 (15), pp.6848-6862. ⟨10.1039/c5dt00339c⟩. ⟨hal-01149007⟩

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H. Abdoul-Carime, F. Berthias, L. Feketeová, M. Marciante, F. Calvo, et al.. Cover Picture: Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell–Boltzmann Statistics versus Non‐Ergodic Events (Angew. Chem. Int. Ed. 49/2015). Angewandte Chemie International Edition, 2015, 54, pp.14685-14689. ⟨10.1002/anie.201509527⟩. ⟨in2p3-01220955⟩

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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, 2015, 11 (17), pp.11813-11826. ⟨10.1039/c5cp00104h⟩. ⟨hal-01187073⟩

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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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Hassan Abdoul-Carime, Francis Berthias, Linda Feketeová, Mathieu Marciante, Florent Calvo, et al.. Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell-Boltzmann Statistics versus Non-Ergodic Events. Angewandte Chemie International Edition, 2015, 54 (49), pp.14685-14689. ⟨10.1002/anie.201505890⟩. ⟨hal-03171505⟩

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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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H. Abdoul-Carime, B. Farizon, M. Farizon, J.-C. Mulatier, J.-P. Dutasta, et al.. Solution vs. gas phase relative stability of the choline/acetylcholine cavitand complexes. Physical Chemistry Chemical Physics, 2015, 17, pp.4448-4457. ⟨10.1039/C4CP05354K⟩. ⟨in2p3-01111476⟩

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2014

Journal articles

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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, 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, 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, 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, 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, 2014, 16 (48), pp.26832-26842. ⟨10.1039/c4cp03167a⟩. ⟨hal-01230136⟩

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2013

Journal articles

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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, 2013, 132 (12), pp.UNSP 1401. ⟨10.1007/s00214-013-1401-5⟩. ⟨hal-00915704⟩

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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, 2013, 93 (6), pp.1094-1103. ⟨10.1016/j.chemosphere.2013.06.002⟩. ⟨hal-00877400⟩

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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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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, 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, 2013, 583, pp.165-169. ⟨10.1016/j.cplett.2013.07.082⟩. ⟨in2p3-00871668⟩

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2012

Journal articles

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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, 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, 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, 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, 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, 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, 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, 2012, 15 (2-3), pp.143-151. ⟨10.1016/j.crci.2011.09.002⟩. ⟨hal-00698507⟩

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2011

Journal articles

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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, 2011, 30 (13), pp.3512-3521. ⟨10.1021/om200140u⟩. ⟨hal-00877430⟩

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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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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, 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, 2011, 13 (35), pp.15955-15959. ⟨10.1039/C1CP21171D⟩. ⟨hal-00986811⟩

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