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	Pour les 96 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page : Page précédente 1 2 3 4 Page suivante	triés par 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

		Predicted structure and selectivity of 3d transition metal complexes with glutamic N , N -bis(carboxymethyl) acid Fatima Mechachti , Salima Lakehal , Aicha Lakehal , Christophe Morell , Lynda Merzoud , et al. New Journal of Chemistry, 2021, 45 (39), pp.18366-18378. ⟨10.1039/d1nj03298d⟩ Article dans une revue hal-03508470v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Towards the first theoretical scale of the trans effect in octahedral complexes Frédéric Guégan , Vincent Tognetti , Laurent Joubert , Henry Chermette , Dominique Luneau , et al. Physical Chemistry Chemical Physics, 2016, 18 (2), pp.982-990 ⟨10.1039/c5cp04982b⟩ Article dans une revue hal-01363811v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Electron Paramagnetic Resonance Tracing of Electronic Transfers in Push-Pull Copolymers/PCBM or Nanocrystal Composites Brigitte Pépin-Donat , Chiara Ottone , Christophe Morell , Christian Lombard , Aurélie Lefrançois , et al. Journal of Physical Chemistry C, 2014, 118 (35), pp.20647-20660. ⟨10.1021/jp505812q⟩ Article dans une revue hal-01070725v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds Sébastien Menant , Frédéric Guégan , Vincent Tognetti , Lynda Merzoud , Laurent Joubert , et al. Molecules, 2021, 26 (20), pp.6218. ⟨10.3390/molecules26206218⟩ Article dans une revue hal-03449144v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle Emmanuelle Bignon , Natacha Gillet , Tao Jiang , Christophe Morell , Elise Dumont Journal of Physical Chemistry Letters, 2021, 12 (25), pp.6014-6019. ⟨10.1021/acs.jpclett.1c01058⟩ Article dans une revue hal-03279410v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct - a DFT study of the oxetane intermediate ring opening Vanessa Labet , Nelly Lidia Jorge , Christophe Morell , Thierry Douki , Jean Cadet , et al. Photochemical & Photobiological Sciences , 2013, pp.1-8. ⟨10.1039/C3PP50069A⟩ Article dans une revue hal-00842451v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		New Alternating Copolymers of 3,6-Carbazoles and Dithienylbenzothiadiazoles: Synthesis, Characterization, and Application in Photovoltaics Nicolas Berton , Chiara Ottone , Vanessa Labet , Rémi de Bettignies , Séverine Bailly , et al. Macromolecular Chemistry and Physics, 2011, 212 (19), pp.2127-2141. ⟨10.1002/macp.201100209⟩ Article dans une revue istex hal-02202036v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Extending the ‘Grochala–Albrecht–Hoffmann approximation’ to the determination of the first excited state potential energy profile of a reaction step Christophe Morell , Vanessa Labet , Paul Ayers , Nelly Lidia Jorge , André Grand Chemical Physics Letters, 2010, 485 (4-6), pp.371-375. ⟨10.1016/j.cplett.2009.12.060⟩ Article dans une revue hal-02202028v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Teaching an old molecule new tricks Evidence and rationalisation of the slow magnetisation dynamics in [DyTp2Acac] Frédéric Guégan , François Riobé , Olivier Maury , Julie Jung , Boris Le Guennic , et al. Inorganic Chemistry Frontiers, 2018, 5 (6), pp.1346-1353. ⟨10.1039/c8qi00174j⟩ Article dans une revue hal-01835016v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine Nabila Benabila , Hafida Merouani , Nadjia Latelli , Abd Alghani May , Christophe Morell , et al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2023, 142 (11), pp.111. ⟨10.1007/s00214-023-03052-2⟩ Article dans une revue hal-04279862v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Understanding Chemical Selectivity through well-chosen excited states Christophe Morell , Frédéric Guégan , Henry Chermette Second European Symposium on Chemical Bonding (ESCB), Sep 2018, Oviedo, Spain Communication dans un congrès hal-01861444v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Conceptual density functional theory: status, prospects, issues Paul Geerlings , Eduardo Chamorro , Pratim Kumar Chattaraj , Frank de Proft , José Gázquez , et al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2020, 139 (2), pp.36. ⟨10.1007/s00214-020-2546-7⟩ Article dans une revue hal-02473087v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents Ramón Alain Miranda-Quintana , Farnaz Heidar-Zadeh , Stijn Fias , Allison Chapman , Shubin Liu , et al. Frontiers in Chemistry, 2022, 10, ⟨10.3389/fchem.2022.906674⟩ Article dans une revue hal-03726252v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Coordination Chemistry of Zn2+ with Sal(ph)en Ligands: Tetrahedral Coordination or Penta Coordination? A DFT Analysis Walid Lamine , Salima Boughdiri , Lorraine Christ , Christophe Morell , Henry Chermette International Symposium on Chemical Concepts from Theory and Computation (CCTC2018), Dec 2018, Changsha City, China Communication dans un congrès hal-01861370v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		MODELLING THE INTERSTRAND CROSS-LINKS IMPACT ON DNA STRUCTURE Emmanuelle Bignon , Tomáš Dršata , Elise Dumont , Christophe Morell , Filip Lankaš 14th International Workshop on Radiation Damage to DNA, Mar 2016, Melbourne, Australia Communication dans un congrès hal-01490046v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Abasic Sites Impact on DNA Structure and Interstrand Cross-Links Generation Modelling Emmanuelle Bignon , Christophe Morell , Elise Dumont COST Action CM1201 : Biomimetic Radical Chemistry & ClicGene , Mar 2016, Grenoble, France Communication dans un congrès hal-01490054v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Mechanism of nitric oxide induced deamination of cytosine Vanessa Labet , André Grand , Christophe Morell , Jean Cadet , Leif A. Eriksson Physical Chemistry Chemical Physics, 2009, 11 (14), pp.2379. ⟨10.1039/b818669c⟩ Article dans une revue istex hal-02202032v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		On the use of reactivity indices derived from Conceptual DFT to rationalize reactivity differences between DNA bases Vanessa Labet , Christophe Morell , André Grand , Leif A. Eriksson , Nelly Lidia Jorge , et al. DFT 09, Aug 2009, Lyon, France Poster de conférence hal-02262279v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity Hugo Gattuso , Elodie Durand , Emmanuelle Bignon , Christophe Morell , Alexandros G. Georgakilas , et al. Journal of Physical Chemistry Letters, 2016, 7 (19), pp.3760-3765. ⟨10.1021/acs.jpclett.6b01692⟩ Article dans une revue hal-01449702v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory Franck de Proft , Valérian Forquet , Benjamin Ourri , Henry Chermette , Paul Geerlings , et al. Physical Chemistry Chemical Physics, 2015, 17 (14), pp.9359-9368. ⟨10.1039/c4cp05454g⟩ Article dans une revue hal-01187515v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study Karim Harrath , Khaled Essalah , Christophe Morell , Henry Chermette , Salima Boughdiri Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, 134, pp.98. ⟨10.1007/s00214-015-1694-7⟩ Article dans une revue hal-01363816v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Walid Lamine , Salima Boughdiri , Lorraine Christ , Lynda Merzoud , Christophe Morell , et al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2020, 139, pp.Article number: 7. ⟨10.1007/s00214-019-2511-5⟩ Article dans une revue hal-02433302v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A statistical physics view of molecular electron density perturbation by an electrostatic field Frédéric Guégan , Lynda Merzoud , Henry Chermette , Christophe Morell The International Chemical Congress of Pacific Basin Societies 2021 - Pacifichem 2021, Dec 2021, Honolulu, Hawaii, United States Communication dans un congrès hal-03562878v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives André Grand , Jean Cadet , Leif A. Eriksson , Vanessa Labet , Nelly L. Jorge , et al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (4), pp.11 Article dans une revue hal-02054578v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Evidencing under-barrier phenomena in a Yb( iii ) SMM: a joint luminescence/neutron diffraction/SQUID study Frédéric Guégan , Julie Jung , Boris Le Guennic , François Riobé , Olivier Maury , et al. Inorganic Chemistry Frontiers, 2019, 6 (11), pp.3152-3157. ⟨10.1039/C9QI00726A⟩ Article dans une revue hal-02357834v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study Vanessa Labet , Christophe Morell , André Grand , Jean Cadet , Paola Cimino , et al. Organic & Biomolecular Chemistry, 2008, 6 (18), pp.3300. ⟨10.1039/b805589k⟩ Article dans une revue istex hal-02202005v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis Vanessa Labet , Christophe Morell , André Grand , Alejandro Toro-Labbé Journal of Physical Chemistry A, 2008, 112 (45), pp.11487-11494. ⟨10.1021/jp8059097⟩ Article dans une revue istex hal-02202081v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Hydrolytic Deamination of 5-Methylcytosine in Protic MediumA Theoretical Study Vanessa Labet , Christophe Morell , Jean Cadet , Leif A. Eriksson , André Grand Journal of Physical Chemistry A, 2009, 113 (11), pp.2524-2533. ⟨10.1021/jp808902j⟩ Article dans une revue hal-02202030v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Study of the Spontaneous Deamination of Cytosine by Computational and Conceptual DFT Vanessa Labet , Christophe Morell , André Grand , Leif A. Eriksson , Alejandro Toro-Labbé DFT 09, Aug 2009, Lyon, France Poster de conférence hal-02262272v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate Noemi Hernandez-Haro , Christian Solis-Calero , Rodrigo Casasnovas , Christophe Morell , Andre Grand , et al. International Journal of Molecular Sciences, 2022, 23 (18), pp.10621. ⟨10.3390/ijms231810621⟩ Article dans une revue hal-04002407v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

Filtrer vos résultats

Predicted structure and selectivity of 3d transition metal complexes with glutamic N , N -bis(carboxymethyl) acid

Towards the first theoretical scale of the trans effect in octahedral complexes

Electron Paramagnetic Resonance Tracing of Electronic Transfers in Push-Pull Copolymers/PCBM or Nanocrystal Composites

Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds

A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle

UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct - a DFT study of the oxetane intermediate ring opening

New Alternating Copolymers of 3,6-Carbazoles and Dithienylbenzothiadiazoles: Synthesis, Characterization, and Application in Photovoltaics

Extending the ‘Grochala–Albrecht–Hoffmann approximation’ to the determination of the first excited state potential energy profile of a reaction step

Teaching an old molecule new tricks Evidence and rationalisation of the slow magnetisation dynamics in [DyTp2Acac]

DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine

Understanding Chemical Selectivity through well-chosen excited states

Conceptual density functional theory: status, prospects, issues

Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents

Coordination Chemistry of Zn2+ with Sal(ph)en Ligands: Tetrahedral Coordination or Penta Coordination? A DFT Analysis

MODELLING THE INTERSTRAND CROSS-LINKS IMPACT ON DNA STRUCTURE

Abasic Sites Impact on DNA Structure and Interstrand Cross-Links Generation Modelling

Mechanism of nitric oxide induced deamination of cytosine

On the use of reactivity indices derived from Conceptual DFT to rationalize reactivity differences between DNA bases

Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity

Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory

Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study

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

A statistical physics view of molecular electron density perturbation by an electrostatic field

Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives

Evidencing under-barrier phenomena in a Yb( iii ) SMM: a joint luminescence/neutron diffraction/SQUID study

Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study

Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis

Hydrolytic Deamination of 5-Methylcytosine in Protic MediumA Theoretical Study

Study of the Spontaneous Deamination of Cytosine by Computational and Conceptual DFT

Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate