Accéder directement au contenu

Vanessa Labet

46
Documents

Publications

Image document

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

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
Image document

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 Kreher
Chemical Communications, 2018, 54 (72), pp.10068-10071. ⟨10.1039/c8cc06125d⟩
Article dans une revue hal-01969600v1
Image document

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
Image document

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
Photochemical & Photobiological Sciences , 2013, pp.1-8. ⟨10.1039/C3PP50069A⟩
Article dans une revue hal-00842451v1
Image document

Vibrational properties of silicates: A cluster model able to reproduce the effect of "SiO4" 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
Image document

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
Journal of Chemical Physics, 2012, 136, ⟨10.1063/1.3679736⟩
Article dans une revue hal-02202228v1
Image document

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
Journal of Chemical Physics, 2012, 136, ⟨10.1063/1.3679751⟩
Article dans une revue hal-02202234v1
Image document

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
Journal of Chemical Physics, 2012, 136, ⟨10.1063/1.3679749⟩
Article dans une revue hal-02202230v1

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
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (4), pp.11
Article dans une revue hal-02054578v1

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
Image document

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
Journal of Chemical Physics, 2012, 136, ⟨10.1063/1.3679662⟩
Article dans une revue hal-02202225v1

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 Bailly
Macromolecular Chemistry and Physics, 2011, 212 (19), pp.2127-2141. ⟨10.1002/macp.201100209⟩
Article dans une revue hal-02202036v1

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 Grand
Journal of Physical Chemistry A, 2011, 115 (27), pp.8032-8040. ⟨10.1021/jp202839u⟩
Article dans une revue hal-00877379v1

Graphane sheets and crystals under pressure

Xiao-Dong Wen , Lou Hand , Vanessa Labet , Tao Yang , Roald Hoffmann
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

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

Hydrolytic Deamination of 5,6-Dihydrocytosine in a Protic Medium: A Theoretical Study

Vanessa Labet , Christophe Morell , Thierry Douki , Jean Cadet , Leif A. Eriksson
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 hal-02202031v1

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

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 Geerlings
Journal of Chemical Theory and Computation, 2009, 5 (9), pp.2274-2283. ⟨10.1021/ct900248a⟩
Article dans une revue hal-02200583v1

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 hal-02202033v1

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 hal-02202032v1

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
Organic & Biomolecular Chemistry, 2008, 6 (18), pp.3300. ⟨10.1039/b805589k⟩
Article dans une revue hal-02202005v1

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 hal-02202081v1

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 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 hal-02200574v1

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 hal-02202079v1

• 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 hal-02202008v1

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

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
Image document

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
DFT 09, Aug 2009, Lyon, France
Poster de conférence hal-02262279v1
Image document

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

Chapter 5 - Chemical Bonding Under Pressure

Roberto A. Boto , Miriam Marqués , Armando Beltran , Lourdes Gracia , Juan Andres
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 Joubert
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