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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
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Vanessa Labet
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M. Esmail Alikhani
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Probing the in-air growth of large area of 3D functional structures into a 2D supramolecular nanoporous network
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Dominique Guianvarc'H
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Christelle Mansuy
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Sandrine Sagan
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David Kreher
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Femtosecond Fluorescence Upconversion Study of a Naphthalimide–Bithiophene–Triphenylamine Push–Pull Dye in Solution
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Romain Brisse
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Vanessa Labet
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Bruno Jousselme
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Thomas Gustavsson
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A topological study of chemical bonds under pressure: solid hydrogen as a model case
Vanessa Riffet
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Vanessa Labet
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Julia Contreras-García
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Vibrational properties of silicates: A cluster model able to reproduce the effect of "SiO4" polymerization on Raman intensities
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Philippe Colomban
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UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct - a DFT study of the oxetane intermediate ring opening
Vanessa Labet
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Nelly Lidia Jorge
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Christophe Morell
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Thierry Douki
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Jean Cadet
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Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives
André Grand
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Jean Cadet
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Leif A. Eriksson
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Vanessa Labet
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Nelly L. Jorge
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (4), pp.11
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WH n under pressure
Patryk Zaleski-Ejgierd
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Vanessa Labet
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Timothy Strobel
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Roald Hoffmann
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N Ashcroft
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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
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Paulina Gonzalez-Morelos
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Roald Hoffmann
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N W Ashcroft
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A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H–H separations
Vanessa Labet
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Roald Hoffmann
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N W Ashcroft
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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
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Roald Hoffmann
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N W Ashcroft
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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
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Roald Hoffmann
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N W Ashcroft
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New Alternating Copolymers of 3,6-Carbazoles and Dithienylbenzothiadiazoles: Synthesis, Characterization, and Application in Photovoltaics
Nicolas Berton
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Chiara Ottone
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Vanessa Labet
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Rémi de Bettignies
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Séverine Bailly
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Molecular models for WH6 under pressure
Vanessa Labet
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Roald Hoffmann
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N. Ashcroft
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Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).
Christophe Morell
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Vanessa Labet
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Paul W Ayers
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Luigi Genovese
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André Grand
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Graphane sheets and crystals under pressure
Xiao-Dong Wen
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Lou Hand
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Vanessa Labet
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Tao Yang
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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⟩
Journal articles
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Hydrolytic Deamination of 5,6-Dihydrocytosine in a Protic Medium: A Theoretical Study
Vanessa Labet
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Christophe Morell
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Thierry Douki
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Jean Cadet
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Leif A. Eriksson
Journal of Physical Chemistry A, 2010, 114 (4), pp.1826-1834
Journal articles
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Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms
Vanessa Labet
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Christophe Morell
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Alejandro Toro-Labbé
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André Grand
Journal articles
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Hydrolytic Deamination of 5,6-Dihydrocytosine in a Protic Medium: A Theoretical Study
Vanessa Labet
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Christophe Morell
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Thierry Douki
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Jean Cadet
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Leif A. Eriksson
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Extending the ‘Grochala–Albrecht–Hoffmann approximation’ to the determination of the first excited state potential energy profile of a reaction step
Christophe Morell
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Vanessa Labet
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Paul Ayers
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Nelly Lidia Jorge
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André Grand
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Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential
Christophe Morell
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Vanessa Labet
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André Grand
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Frank de Proft
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Paul Geerlings
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Mechanism of nitric oxide induced deamination of cytosine
Vanessa Labet
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André Grand
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Christophe Morell
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Jean Cadet
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Leif A. Eriksson
Journal articles
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Hydrolytic Deamination of 5-Methylcytosine in Protic MediumA Theoretical Study
Vanessa Labet
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Christophe Morell
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Jean Cadet
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Leif A. Eriksson
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André Grand
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Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness
Christophe Morell
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Vanessa Labet
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André Grand
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Henry Chermette
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hal-02202033v1
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Proton catalyzed hydrolytic deamination of cytosine: a computational study
Vanessa Labet
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André Grand
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Christophe Morell
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Jean Cadet
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Leif A. Eriksson
Journal articles
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Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study
Vanessa Labet
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Christophe Morell
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André Grand
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Jean Cadet
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Paola Cimino
Journal articles
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Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis
Vanessa Labet
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Christophe Morell
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André Grand
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Alejandro Toro-Labbé
Journal articles
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Deamination of the Radical Cation of the Base Moiety of 2′-Deoxycytidine: A Theoretical Study
Vanessa Labet
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André Grand
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Jean Cadet
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Leif A. Eriksson
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Pseudo-Octahedral Schiff Base Nickel(II) Complexes: Does Single Oxidation Always Lead to the Nickel(III) Valence Tautomer?
Olaf Rotthaus
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Vanessa Labet
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Christian Philouze
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Olivier Jarjayes
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Fabrice Thomas
Journal articles
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• H Atom and • OH Radical Reactions with 5-Methylcytosine
André Grand
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Christophe Morell
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Vanessa Labet
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Jean Cadet
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Leif A. Eriksson
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