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	1 2	Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante 30 résultats par page 50 résultats par page 100 résultats par page Pour les 43 documents Exporter XML-TEI BibTeX EndNote CSV PDF Export avancé... Syndication RSS ATOM
	hal-00698507v1 Article dans une revue 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-00877340v1 Article dans une revue 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-00850197v1 Article dans une revue 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-01363816v1 Article dans une revue 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-01539745v1 Article dans une revue 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-01071776v1 Article dans une revue 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-01071872v1 Article dans une revue 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-00877392v1 Article dans une revue 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-01363810v1 Article dans une revue 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, 114 (7-8), pp.1066-1075. <10.1080/00268976.2015.1134828>
	hal-01186730v1 Article dans une revue 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-00877376v1 Article dans une revue 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-00469854v1 Article dans une revue Danielle Ballivet-Tkatchenko, Henry Chermette, Laurent Plasseraud, Olaf Walter. Insertion reaction of carbon dioxide into Sn-OR bond. Synthesis, structure and DFT calculations of di- and tetranuclear isopropylcarbonato tin(IV) complexes Dalton Transactions, Royal Society of Chemistry, 2006, pp.5167-5175. <10.1039/b610812a>
	hal-00877317v1 Article dans une revue 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-00105916v1 Article dans une revue Sandra Schinzel, Martin Bindl, Marc Visseaux, Henry Chermette. Structural and electronic analysis of lanthanide complexes : the nature of the lanthanide atom may be not necessarily innocent towards reactivity – a DFT study Journal of Physical Chemistry A, American Chemical Society, 2006, 110, pp.11324-11331. <10.1021/jp060876d>
	hal-01119565v1 Article dans une revue 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-00697209v1 Article dans une revue 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-00877433v1 Article dans une revue 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-00762130v1 Article dans une revue 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>
	in2p3-00871668v1 Article dans une revue 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>
	hal-01320640v1 Chapitre d'ouvrage Chantal Andraud, Rémy Fortrie, Cyril Barsu, Olivier Stéphan, Henry Chermette et al. Excitonically Coupled Oligomers and Dendrimers for Two-Photon Absorption Advances in Polymer Science, 214, pp.149-203, 2008, Photoresponsive Polymers II, 978-3-540-69452-6. <10.1007/12_2008_158>
	hal-00915177v1 Article dans une revue 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-00859861v1 Article dans une revue 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-00877324v1 Article dans une revue 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-01230136v1 Article dans une revue 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-01187515v1 Article dans une revue 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-01187073v1 Article dans une revue 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-01546591v1 Article dans une revue 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-00786070v1 Article dans une revue 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-01363814v1 Article dans une revue 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-00877304v1 Article dans une revue 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>
	1 2	Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante 30 résultats par page 50 résultats par page 100 résultats par page Pour les 43 documents Exporter XML-TEI BibTeX EndNote CSV PDF Export avancé... Syndication RSS ATOM

hal-00698507v1 Article dans une revue
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-00877340v1 Article dans une revue
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-00850197v1 Article dans une revue
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-01363816v1 Article dans une revue
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-01539745v1 Article dans une revue
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-01071776v1 Article dans une revue
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-01071872v1 Article dans une revue
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-00877392v1 Article dans une revue
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-01363810v1 Article dans une revue
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, 114 (7-8), pp.1066-1075. <10.1080/00268976.2015.1134828>

hal-01186730v1 Article dans une revue
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-00877376v1 Article dans une revue
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-00469854v1 Article dans une revue
Danielle Ballivet-Tkatchenko, Henry Chermette, Laurent Plasseraud, Olaf Walter. Insertion reaction of carbon dioxide into Sn-OR bond. Synthesis, structure and DFT calculations of di- and tetranuclear isopropylcarbonato tin(IV) complexes
Dalton Transactions, Royal Society of Chemistry, 2006, pp.5167-5175. <10.1039/b610812a>

hal-00877317v1 Article dans une revue
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-00105916v1 Article dans une revue
Sandra Schinzel, Martin Bindl, Marc Visseaux, Henry Chermette. Structural and electronic analysis of lanthanide complexes : the nature of the lanthanide atom may be not necessarily innocent towards reactivity – a DFT study
Journal of Physical Chemistry A, American Chemical Society, 2006, 110, pp.11324-11331. <10.1021/jp060876d>

hal-01119565v1 Article dans une revue
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-00697209v1 Article dans une revue
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-00877433v1 Article dans une revue
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-00762130v1 Article dans une revue
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>

in2p3-00871668v1 Article dans une revue
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>

hal-01320640v1 Chapitre d'ouvrage
Chantal Andraud, Rémy Fortrie, Cyril Barsu, Olivier Stéphan, Henry Chermette et al. Excitonically Coupled Oligomers and Dendrimers for Two-Photon Absorption
Advances in Polymer Science, 214, pp.149-203, 2008, Photoresponsive Polymers II, 978-3-540-69452-6. <10.1007/12_2008_158>

hal-00915177v1 Article dans une revue
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-00859861v1 Article dans une revue
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-00877324v1 Article dans une revue
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-01230136v1 Article dans une revue
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-01187515v1 Article dans une revue
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-01187073v1 Article dans une revue
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-01546591v1 Article dans une revue
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-00786070v1 Article dans une revue
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-01363814v1 Article dans une revue
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-00877304v1 Article dans une revue
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>

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