Vanessa Labet

Publications

Article dans une revue (31)

How to search for and reveal a hidden intermediate? The ELF topological description of non-synchronicity in double proton transfer reactions under oriented external electric field Vanessa Labet,Antoine Geoffroy-Neveux,Mohammad Esmaïl Alikhani Journal of Molecular Modeling, 2024, 30 (11), pp.367. ⟨10.1007/s00894-024-06163-0⟩ Article dans une revue hal-04726064v1
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns Guillaume Hoffmann,Frédéric Guégan,Vanessa Labet,Laurent Joubert,Henry Chermetteet al. Journal of Computational Chemistry, 2024, 45 (20), pp.1716-1726. ⟨10.1002/jcc.27363⟩ Article dans une revue hal-04990042v1
Influence of an Oriented External Electric Field on the Mechanism of Double Proton Transfer between Pyrazole and Guanidine: from an Asynchronous Plateau Transition State to a Synchronous or Stepwise Mechanism Antoine Geoffroy-Neveux,Vanessa Labet,M. Esmail Alikhani Journal of Physical Chemistry A, 2022, 126 (20), pp.3057-3071. ⟨10.1021/acs.jpca.1c10553⟩ Article dans une revue hal-03695204v1
Probing the in-air growth of large area of 3D functional structures into a 2D supramolecular nanoporous network Romain Brisse,Dominique Guianvarc’h,Christelle Mansuy,Sandrine Sagan,David Kreheret al. Chemical Communications, 2018, 54 (72), pp.10068-10071. ⟨10.1039/c8cc06125d⟩ Article dans une revue hal-01969600v1
Femtosecond Fluorescence Upconversion Study of a Naphthalimide–Bithiophene–Triphenylamine Push–Pull Dye in Solution Valentin Maffeis,Romain Brisse,Vanessa Labet,Bruno Jousselme,Thomas Gustavsson Journal of Physical Chemistry A, 2018, 122, pp.5533-5544. ⟨10.1021/acs.jpca.8b05177⟩ Article dans une revue cea-01817447v1
A topological study of chemical bonds under pressure: solid hydrogen as a model case Vanessa Riffet,Vanessa Labet,Julia Contreras-García Physical Chemistry Chemical Physics, 2017, 19 (38), pp.26381 - 26395. ⟨10.1039/C7CP04349J⟩ Article dans une revue hal-01613197v1
Vibrational properties of silicates: A cluster model able to reproduce the effect of &quot;SiO4&quot; polymerization on Raman intensities Vanessa Labet,Philippe Colomban Journal of Non-Crystalline Solids, 2013, 370, pp.10-17. ⟨10.1016/j.jnoncrysol.2013.03.025⟩ Article dans une revue hal-00812191v1
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 Cadetet al. Photochemical & Photobiological Sciences , 2013, pp.1-8. ⟨10.1039/C3PP50069A⟩ Article dans une revue hal-00842451v1
A fresh look at dense hydrogen under pressure. I. An introduction to the problem, and an index probing equalization of H–H distances Vanessa Labet,Paulina Gonzalez-Morelos,Roald Hoffmann,N W Ashcroft The Journal of Chemical Physics, 2012, 136, ⟨10.1063/1.3679662⟩ Article dans une revue hal-02202225v1
WH n under pressure Patryk Zaleski-Ejgierd,Vanessa Labet,Timothy Strobel,Roald Hoffmann,N Ashcroft Journal of Physics: Condensed Matter, 2012, 24 (15), pp.155701. ⟨10.1088/0953-8984/24/15/155701⟩ Article dans une revue hal-02202246v1
A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H–H separations Vanessa Labet,Roald Hoffmann,N W Ashcroft The Journal of Chemical Physics, 2012, 136, ⟨10.1063/1.3679736⟩ Article dans une revue hal-02202228v1
A fresh look at dense hydrogen under pressure. IV. Two structural models on the road from paired to monatomic hydrogen, via a possible non-crystalline phase Vanessa Labet,Roald Hoffmann,N W Ashcroft The Journal of Chemical Physics, 2012, 136, ⟨10.1063/1.3679751⟩ Article dans une revue hal-02202234v1
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. Jorgeet al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (4), pp.11 Article dans une revue hal-02054578v1
A fresh look at dense hydrogen under pressure. III. Two competing effects and the resulting intra-molecular H-H separation in solid hydrogen under pressure Vanessa Labet,Roald Hoffmann,N W Ashcroft The Journal of Chemical Physics, 2012, 136, ⟨10.1063/1.3679749⟩ Article dans une revue hal-02202230v1
Molecular models for WH6 under pressure Vanessa Labet,Roald Hoffmann,N. Ashcroft New Journal of Chemistry, 2011, 35 (10), pp.2349. ⟨10.1039/c1nj20560a⟩ Article dans une revue hal-02202244v1
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 Baillyet al. Macromolecular Chemistry and Physics, 2011, 212 (19), pp.2127-2141. ⟨10.1002/macp.201100209⟩ Article dans une revue istex hal-02202036v1
Graphane sheets and crystals under pressure Xiao-Dong Wen,Lou Hand,Vanessa Labet,Tao Yang,Roald Hoffmannet al. Proceedings of the National Academy of Sciences of the United States of America, 2011, 108 (17), pp.6833-6837. ⟨10.1073/pnas.1103145108⟩ Article dans une revue hal-02202243v1
Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers). Christophe Morell,Vanessa Labet,Paul W Ayers,Luigi Genovese,André Grandet al. Journal of Physical Chemistry A, 2011, 115 (27), pp.8032-8040. ⟨10.1021/jp202839u⟩ Article dans une revue hal-00877379v1
Hydrolytic Deamination of 5,6-Dihydrocytosine in a Protic Medium: A Theoretical Study Vanessa Labet,Christophe Morell,Thierry Douki,Jean Cadet,Leif A. Erikssonet al. Journal of Physical Chemistry A, 2010, 114 (4), pp.1826-1834. ⟨10.1021/jp9049044⟩ Article dans une revue hal-02054584v1
Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms Vanessa Labet,Christophe Morell,Alejandro Toro-Labbé,André Grand Physical Chemistry Chemical Physics, 2010, 12 (16), pp.4142. ⟨10.1039/b924589h⟩ Article dans une revue istex hal-02202031v1
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 istex hal-02202028v1
Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential Christophe Morell,Vanessa Labet,André Grand,Frank de Proft,Paul Geerlingset al. Journal of Chemical Theory and Computation, 2009, 5 (9), pp.2274-2283. ⟨10.1021/ct900248a⟩ Article dans une revue hal-02200583v1
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
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
Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness Christophe Morell,Vanessa Labet,André Grand,Henry Chermette Physical Chemistry Chemical Physics, 2009, 11 (18), pp.3417. ⟨10.1039/b818534d⟩ Article dans une revue istex hal-02202033v1
Proton catalyzed hydrolytic deamination of cytosine: a computational study Vanessa Labet,André Grand,Christophe Morell,Jean Cadet,Leif A. Eriksson Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2008, 120 (4-6), pp.429-435. ⟨10.1007/s00214-008-0418-7⟩ Article dans une revue istex hal-02202079v1
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
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 Ciminoet al. Organic & Biomolecular Chemistry, 2008, 6 (18), pp.3300. ⟨10.1039/b805589k⟩ Article dans une revue istex hal-02202005v1
Deamination of the Radical Cation of the Base Moiety of 2′-Deoxycytidine: A Theoretical Study Vanessa Labet,André Grand,Jean Cadet,Leif A. Eriksson ChemPhysChem, 2008, 9 (8), pp.1195-1203. ⟨10.1002/cphc.200800154⟩ Article dans une revue istex hal-02201906v1
Pseudo-Octahedral Schiff Base Nickel(II) Complexes: Does Single Oxidation Always Lead to the Nickel(III) Valence Tautomer? Olaf Rotthaus,Vanessa Labet,Christian Philouze,Olivier Jarjayes,Fabrice Thomas European Journal of Inorganic Chemistry, 2008, 2008 (27), pp.4215-4224. ⟨10.1002/ejic.200800410⟩ Article dans une revue istex hal-02200574v1
• H Atom and • OH Radical Reactions with 5-Methylcytosine André Grand,Christophe Morell,Vanessa Labet,Jean Cadet,Leif A. Eriksson Journal of Physical Chemistry A, 2007, 111 (37), pp.8968-8972. ⟨10.1021/jp0737799⟩ Article dans une revue istex hal-02202008v1

Communication dans un congrès (6)

Dye analysis on historical textiles by Raman and Surface-Enhanced Raman Spectroscopies: a focus on resonance phenomena Irene Bilbao Zubiri,Ludovic Bellot-Gurlet,Guilhem Simon,Aline Percot,Vanessa Labet International Conference on the Application of Raman Spectroscopy in Art and Archaeology - RAA2025, Sep 2025, Pise, Italy Communication dans un congrès hal-05172438v1
Asynchronous character of concerted mechanisms: decomposition into primitive processes Vanessa Labet,Mohammad Esmaïl Alikhani VALBO 2018 - Understanding Chemistry and Biochemistry with Conceptual Models, Jun 2018, Marseille, France Communication dans un congrès hal-02202469v1
Topological Study of Chemical Bonds under Pressure: Hydrogen as a model case Vanessa Labet,Vanessa Riffet,Julia Contreras-García 254th ACS National Meeting - Division of Physical Chemistry - Theoretical Models of Chemical Bonding & Reactivity Spanning the Periodic Table: A Symposium in Honor of Roald Hoffmann, Aug 2017, Washington, DC, United States Communication dans un congrès hal-01611758v1
Hydrogène solide sous hautes pressions : Vers une égalisation des distances H---H Vanessa Labet,Paulina Gonzalez-Morelos,Roald Hoffmann,Neil W. Ashcroft 36ème CHITEL, Sep 2010, Anglet, France Communication dans un congrès hal-02262219v1
Study of the spontaneous deamination of cytosine by computational and conceptual DFT Vanessa Labet,André Grand Theobio 2009, Jun 2009, Roscoff, France Communication dans un congrès hal-02262207v1
Etude théorique d'une étape complexe de la désamination de la cytosine Vanessa Labet,Christophe Morell,André Grand,Alejandro Toro-Labbé RCTF 2008, Jun 2008, Dinard, France Communication dans un congrès hal-02262211v1

Poster de conférence (9)

Influence of an oriented external electric field on double proton transfer reactions Antoine Geoffroy-Neveux,Esmaïl Alikhani,Vanessa Labet DFT 2022 - 19th international conference on Density Functional Theory and its applications, Aug 2022, Bruxelles, Belgium. Poster de conférence hal-04038161v1
Influence d'un champ électrique externe orienté sur les réactions de double transfert de proton Antoine Geoffroy-Neveux,Vanessa Labet,Esmaïl Alikhani Rencontres des Chimistes Théoriciens Francophones (RCTF 2022), Jun 2022, Bordeaux, France. Poster de conférence hal-03872250v2
Polymérisation de H2 (s) sous pression - Caractérisation topologique des liaisons chimiques Vanessa Riffet,Vanessa Labet,Julia Contreras-García RCTF 2016 (15ème édition des Rencontres de Chimistes Théoriciens Francophones), Jun 2016, Lyon, France Poster de conférence hal-01611689v1
Topological study of chemical bonds under pressure: solid hydrogen Vanessa Riffet,Vanessa Labet,Julia Contreras-García Joint AIRAPT-25 & EHPRG-53 - International Conference on High Pressure Science and Technology, Aug 2015, Madrid, Spain Poster de conférence hal-02262295v1
Spectres Raman des Silicates - Vers une meilleure compréhension de l'influence du degré de polymérisation sur les intensités Vanessa Labet,Philippe Colomban RCTF2014 14ème Rencontre des Chimistes Théoriciens Francophones, Jun 2014, Paris, France Poster de conférence hal-01611695v1
A fresh look at dense Hydrogen under pressure - Evolution of the H-H distances Vanessa Labet,Paulina Gonzalez-Morelos,Roald Hoffmann,Neil W. Ashcroft WATOC 2011, Jul 2011, Santiago de Compostela, Spain Poster de conférence hal-02262292v1
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
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 Jorgeet al. DFT 09, Aug 2009, Lyon, France Poster de conférence hal-02262279v1
Mécanisme concerté asynchrone : une étape élémentaire complexe - Exemple de la désamination de la cytosine Vanessa Labet,Christophe Morell,André Grand,Alejandro Toro-Labbé Journée de printemps de la Section Rhône-Alpes de la Société Française de Chimie, Jun 2008, Grenoble, France Poster de conférence hal-02262287v1

Chapitre d'ouvrage (2)

Chapter 5 - Chemical Bonding Under Pressure Roberto A. Boto,Miriam Marqués,Armando Beltran,Lourdes Gracia,Juan Andreset al. An Introduction to High-Pressure Science and Technology, CRC Press, pp.301-332, 2015 Chapitre d'ouvrage hal-02202457v1
Characterization of the Chemical Reactivity and Selectivity of DNA Bases Through the Use of DFT-Based Descriptors Vanessa Labet,Christophe Morell,Vincent Tognetti,Olga A. Syzgantseva,Laurent Joubertet al. Structure, Bonding and Reactivity of Heterocyclic Compounds, 38, , pp.35-70, 2014, Topics in Heterocyclic Chemistry, 978-3-642-45148-5. ⟨10.1007/978-3-642-45149-2⟩ Chapitre d'ouvrage hal-02202273v1

Thèse (1)

Etude Théorique de Quelques Aspects de la Réactivité des Bases de l'ADN - Définition de nouveaux outils théoriques d'étude de la réactivité chimique Vanessa Labet Chimie. Université Joseph-Fourier - Grenoble I, 2009. Français. ⟨NNT : ⟩ Thèse tel-00417327v1