Vanessa LABET

Valentin Maffeis, Romain Brisse, Vanessa Labet, Bruno Jousselme, Thomas Gustavsson. Femtosecond Fluorescence Upconversion Study of a Naphthalimide–Bithiophene–Triphenylamine Push–Pull Dye in Solution. Journal of Physical Chemistry A, American Chemical Society, 2018, 122, pp.5533-5544. ⟨10.1021/acs.jpca.8b05177⟩. ⟨cea-01817447⟩

Romain Brisse, Dominique Guianvarc'H, Christelle Mansuy, Sandrine Sagan, David Kreher, et al.. Probing the in-air growth of large area of 3D functional structures into a 2D supramolecular nanoporous network. Chemical Communications, Royal Society of Chemistry, 2018, 54 (72), pp.10068-10071. ⟨10.1039/c8cc06125d⟩. ⟨hal-01969600⟩

Vanessa Riffet, Vanessa Labet, Julia Contreras-García. A topological study of chemical bonds under pressure: solid hydrogen as a model case. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (38), pp.26381 - 26395. ⟨10.1039/C7CP04349J⟩. ⟨hal-01613197⟩

Vanessa Labet, Philippe Colomban. Vibrational properties of silicates: A cluster model able to reproduce the effect of "SiO4" polymerization on Raman intensities. Journal of Non-Crystalline Solids, Elsevier, 2013, 370, pp.10-17. ⟨10.1016/j.jnoncrysol.2013.03.025⟩. ⟨hal-00812191⟩

Vanessa Labet, Nelly Jorge, Christophe Morell, Thierry Douki, Jean Cadet, et al.. UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct - a DFT study of the oxetane intermediate ring opening. Photochemical & Photobiological Sciences , Royal Society of Chemistry, 2013, pp.1-8. ⟨10.1039/C3PP50069A⟩. ⟨hal-00842451⟩

Patryk Zaleski-Ejgierd, Vanessa Labet, Timothy Strobel, Roald Hoffmann, N Ashcroft. WH n under pressure. Journal of Physics: Condensed Matter, IOP Publishing, 2012, 24 (15), pp.155701. ⟨10.1088/0953-8984/24/15/155701⟩. ⟨hal-02202246⟩

Vanessa Labet, Roald Hoffmann, N Ashcroft. 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. Journal of Chemical Physics, American Institute of Physics, 2012, 136, ⟨10.1063/1.3679751⟩. ⟨hal-02202234⟩

Vanessa Labet, Roald Hoffmann, N Ashcroft. 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. Journal of Chemical Physics, American Institute of Physics, 2012, 136, ⟨10.1063/1.3679749⟩. ⟨hal-02202230⟩

Vanessa Labet, Paulina Gonzalez-Morelos, Roald Hoffmann, N Ashcroft. A fresh look at dense hydrogen under pressure. I. An introduction to the problem, and an index probing equalization of H–H distances. Journal of Chemical Physics, American Institute of Physics, 2012, 136, ⟨10.1063/1.3679662⟩. ⟨hal-02202225⟩

Vanessa Labet, Roald Hoffmann, N Ashcroft. A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H–H separations. Journal of Chemical Physics, American Institute of Physics, 2012, 136, ⟨10.1063/1.3679736⟩. ⟨hal-02202228⟩

André Grand, Jean Cadet, Leif A. Eriksson, Vanessa Labet, Nelly L. Jorge, et al.. Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives. Theoretical Chemistry Accounts, 2012, 131 (4), pp.11. ⟨hal-02054578⟩

Xiao-Dong Wen, Lou Hand, Vanessa Labet, Tao Yang, Roald Hoffmann, et al.. Graphane sheets and crystals under pressure. Proceedings of the National Academy of Sciences of the United States of America , National Academy of Sciences, 2011, 108 (17), pp.6833-6837. ⟨10.1073/pnas.1103145108⟩. ⟨hal-02202243⟩

Vanessa Labet, Roald Hoffmann, N. Ashcroft. Molecular models for WH6 under pressure. New Journal of Chemistry, Royal Society of Chemistry, 2011, 35 (10), pp.2349. ⟨10.1039/c1nj20560a⟩. ⟨hal-02202244⟩

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, American Chemical Society, 2011, 115 (27), pp.8032-8040. ⟨10.1021/jp202839u⟩. ⟨hal-00877379⟩

Nicolas Berton, Chiara Ottone, Vanessa Labet, Rémi de Bettignies, Séverine Bailly, et al.. New Alternating Copolymers of 3,6-Carbazoles and Dithienylbenzothiadiazoles: Synthesis, Characterization, and Application in Photovoltaics. Macromolecular Chemistry and Physics, Wiley-VCH Verlag, 2011, 212 (19), pp.2127-2141. ⟨10.1002/macp.201100209⟩. ⟨hal-02202036⟩

Vanessa Labet, Christophe Morell, Thierry Douki, Jean Cadet, Leif A. Eriksson, et al.. Hydrolytic Deamination of 5,6-Dihydrocytosine in a Protic Medium: A Theoretical Study. Journal of Physical Chemistry A, American Chemical Society, 2010, 114 (4), pp.1826-1834. ⟨hal-02054584⟩

Vanessa Labet, Christophe Morell, Thierry Douki, Jean Cadet, Leif Eriksson, et al.. Hydrolytic Deamination of 5,6-Dihydrocytosine in a Protic Medium: A Theoretical Study. Journal of Physical Chemistry A, American Chemical Society, 2010, 114 (4), pp.1826-1834. ⟨10.1021/jp9049044⟩. ⟨hal-02202009⟩

Vanessa Labet, Christophe Morell, Alejandro Toro-Labbé, André Grand. Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2010, 12 (16), pp.4142. ⟨10.1039/b924589h⟩. ⟨hal-02202031⟩

Christophe Morell, Vanessa Labet, Paul Ayers, Nelly Jorge, André Grand. Extending the ‘Grochala–Albrecht–Hoffmann approximation’ to the determination of the first excited state potential energy profile of a reaction step. Chemical Physics Letters, Elsevier, 2010, 485 (4-6), pp.371-375. ⟨10.1016/j.cplett.2009.12.060⟩. ⟨hal-02202028⟩

Vanessa Labet, Christophe Morell, Jean Cadet, Leif Eriksson, André Grand. Hydrolytic Deamination of 5-Methylcytosine in Protic MediumA Theoretical Study. Journal of Physical Chemistry A, American Chemical Society, 2009, 113 (11), pp.2524-2533. ⟨10.1021/jp808902j⟩. ⟨hal-02202030⟩

Christophe Morell, Vanessa Labet, André Grand, Frank de Proft, Paul Geerlings, et al.. Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential. Journal of Chemical Theory and Computation, American Chemical Society, 2009, 5 (9), pp.2274-2283. ⟨10.1021/ct900248a⟩. ⟨hal-02200583⟩

Christophe Morell, Vanessa Labet, André Grand, Henry Chermette. Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11 (18), pp.3417. ⟨10.1039/b818534d⟩. ⟨hal-02202033⟩

Vanessa Labet, André Grand, Christophe Morell, Jean Cadet, Leif Eriksson. Mechanism of nitric oxide induced deamination of cytosine. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11 (14), pp.2379. ⟨10.1039/b818669c⟩. ⟨hal-02202032⟩

Vanessa Labet, André Grand, Jean Cadet, Leif Eriksson. Deamination of the Radical Cation of the Base Moiety of 2′-Deoxycytidine: A Theoretical Study. ChemPhysChem, Wiley-VCH Verlag, 2008, 9 (8), pp.1195-1203. ⟨10.1002/cphc.200800154⟩. ⟨hal-02201906⟩

Vanessa Labet, André Grand, Christophe Morell, Jean Cadet, Leif A. Eriksson. Proton catalyzed hydrolytic deamination of cytosine: a computational study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2008, 120 (4-6), pp.429-435. ⟨10.1007/s00214-008-0418-7⟩. ⟨hal-02202079⟩

Vanessa Labet, Christophe Morell, André Grand, Jean Cadet, Paola Cimino, et al.. Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study. Organic and Biomolecular Chemistry, Royal Society of Chemistry, 2008, 6 (18), pp.3300. ⟨10.1039/b805589k⟩. ⟨hal-02202005⟩

Vanessa Labet, Christophe Morell, André Grand, Alejandro Toro-Labbé. Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis. Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (45), pp.11487-11494. ⟨10.1021/jp8059097⟩. ⟨hal-02202081⟩

Olaf Rotthaus, Vanessa Labet, Christian Philouze, Olivier Jarjayes, Fabrice Thomas. Pseudo-Octahedral Schiff Base Nickel(II) Complexes: Does Single Oxidation Always Lead to the Nickel(III) Valence Tautomer?. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2008, 2008 (27), pp.4215-4224. ⟨10.1002/ejic.200800410⟩. ⟨hal-02200574⟩

André Grand, Christophe Morell, Vanessa Labet, Jean Cadet, Leif A. Eriksson. • H Atom and • OH Radical Reactions with 5-Methylcytosine. Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (37), pp.8968-8972. ⟨10.1021/jp0737799⟩. ⟨hal-02202008⟩

Vanessa Labet, Mohammad Esmaïl Alikhani. Asynchronous character of concerted mechanisms: decomposition into primitive processes. VALBO 2018 - Understanding Chemistry and Biochemistry with Conceptual Models, Jun 2018, Marseille, France. ⟨hal-02202469⟩

Vanessa Labet, Vanessa Riffet, Julia Contreras-García. Topological Study of Chemical Bonds under Pressure: Hydrogen as a model case. 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. ⟨hal-01611758⟩

Vanessa Labet, Paulina Gonzalez-Morelos, Roald Hoffmann, Neil W. Ashcroft. Hydrogène solide sous hautes pressions : Vers une égalisation des distances H---H. 36ème CHITEL, Sep 2010, Anglet, France. ⟨hal-02262219⟩

Vanessa Labet, André Grand. Study of the spontaneous deamination of cytosine by computational and conceptual DFT. Theobio 2009, Jun 2009, Roscoff, France. ⟨hal-02262207⟩

Vanessa Labet, Christophe Morell, André Grand, Alejandro Toro-Labbé. Etude théorique d'une étape complexe de la désamination de la cytosine. RCTF 2008, Jun 2008, Dinard, France. ⟨hal-02262211⟩

Vanessa Riffet, Vanessa Labet, Julia Contreras-García. Polymérisation de H2 (s) sous pression - Caractérisation topologique des liaisons chimiques. RCTF 2016 (15ème édition des Rencontres de Chimistes Théoriciens Francophones), Jun 2016, Lyon, France. ⟨hal-01611689⟩

Vanessa Riffet, Vanessa Labet, Julia Contreras-García. Topological study of chemical bonds under pressure: solid hydrogen. Joint AIRAPT-25 & EHPRG-53 - International Conference on High Pressure Science and Technology, Aug 2015, Madrid, Spain. ⟨hal-02262295⟩

Vanessa Labet, Philippe Colomban. Spectres Raman des Silicates - Vers une meilleure compréhension de l'influence du degré de polymérisation sur les intensités. RCTF2014 14ème Rencontre des Chimistes Théoriciens Francophones, Jun 2014, Paris, France. ⟨hal-01611695⟩

Vanessa Labet, Paulina Gonzalez-Morelos, Roald Hoffmann, Neil W. Ashcroft. A fresh look at dense Hydrogen under pressure - Evolution of the H-H distances. WATOC 2011, Jul 2011, Santiago de Compostela, Spain. ⟨hal-02262292⟩

Vanessa Labet, Christophe Morell, André Grand, Leif A. Eriksson, Nelly Jorge, et al.. On the use of reactivity indices derived from Conceptual DFT to rationalize reactivity differences between DNA bases. DFT 09, Aug 2009, Lyon, France. ⟨hal-02262279⟩

Vanessa Labet, Christophe Morell, André Grand, Leif Eriksson, Alejandro Toro-Labbé. Study of the Spontaneous Deamination of Cytosine by Computational and Conceptual DFT. DFT 09, Aug 2009, Lyon, France. ⟨hal-02262272⟩

Vanessa Labet, Christophe Morell, André Grand, Alejandro Toro-Labbé. Mécanisme concerté asynchrone : une étape élémentaire complexe - Exemple de la désamination de la cytosine. Journée de printemps de la Section Rhône-Alpes de la Société Française de Chimie, Jun 2008, Grenoble, France. ⟨hal-02262287⟩

Roberto A. Boto, Miriam Marqués, Armando Beltran, Lourdes Gracia, Juan Andres, et al.. Chapter 5 - Chemical Bonding Under Pressure. An Introduction to High-Pressure Science and Technology, CRC Press, pp.301-332, 2015. ⟨hal-02202457⟩

Vanessa Labet, Christophe Morell, Vincent Tognetti, Olga A. Syzgantseva, Laurent Joubert, et al.. Characterization of the Chemical Reactivity and Selectivity of DNA Bases Through the Use of DFT-Based Descriptors. 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⟩. ⟨hal-02202273⟩

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