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From Graphene Oxide to Graphene: Changes in Interfacial Water Structure and Reactivity Using Deep Neural Network Force Fields
Golam Azom
,
Anne Milet
,
Rolf David
,
Revati Kumar
Article dans une revue
hal-04708471
v1
|
|
Investigating the interplay between charge transfer and CO 2 insertion in the adsorption of a NiFe catalyst for CO 2 electroreduction on a graphite support through DFT computational approaches
Subash Arjunan
,
Joshua Sims
,
Carole Duboc
,
Pascale Maldivi
,
Anne Milet
Article dans une revue
hal-04530347
v1
|
|
UNDERSTANDING GOLD‐ALKYNE ACTIVATION FROM BOND DISSOCIATION ENERGIES OF GOLD‐ALKYNE COMPLEXES
David Gatineau
,
Denis Lesage
,
Rodolphe Gueret
,
Samuel Danladi Mador
,
Anne Milet
et al.
Article dans une revue
hal-04648615
v1
|
|
Did Homocysteine Take Part in the Start of the Synthesis of Peptides on the Early Earth?
Sparta Youssef-Saliba
,
Anne Milet
,
Yannick Vallée
Article dans une revue
hal-04910569
v1
|
|
A bio-inspired heterodinuclear hydrogenase CoFe complex
Lili Sun
,
Suzanne M. Adam
,
Walaa Mokdad
,
Rolf David
,
Anne Milet
et al.
Article dans une revue
hal-03597855
v1
|
|
Crossing of the Cystic Barriers of Toxoplasma gondii by the Fluorescent Coumarin Tetra-Cyclopeptide
Céline Dard
,
Baptiste Leforestier
,
Flaviane Francisco Hilário
,
Mohamed Dit Mady Traoré
,
Marie-Ange Lespinasse
et al.
Article dans une revue
hal-03692230
v1
|
|
DFT and TDDFT Study of 4-((Furan-2-Ylmethyl)Sulfonyl)-Substituted ZINC(II) Phthalocyanine: Importance of Grimme Dispersion with A Becke–Johnson Damping Correction and the Substituent Effect
M. Khazri
,
K. Sahra
,
Anne Milet
,
B. Jamoussi
,
S. Messaoudi
Article dans une revue
hal-04975982
v1
|
|
A way to thioacetate esters compatible with non-oxidative prebiotic conditions
Naoual Leqraa
,
Yvain Nicolet
,
Anne Milet
,
Yannick Vallée
Article dans une revue
hal-02934448
v1
|
|
First Direct Evidence of an ortho -Lithiated Aryloxetane: Solid and Solution Structure, and Dynamics
Filippo Perna
,
Aurelia Falcicchio
,
Antonio Salomone
,
Rosanna Rizzi
,
Ghanem Hamdoun
et al.
Article dans une revue
hal-02294014
v1
|
|
Interfacial Water at Graphene Oxide Surface: Ordered or Disordered?
Visal Subasinghege Don
,
Rolf David
,
Pu Du
,
Anne Milet
,
Revati Kumar
Article dans une revue
hal-04975960
v1
|
|
Mechanistic Perspectives in the Regioselective Indole Addition to Unsymmetrical Silyloxyallyl Cations
Caitlin G Bresnahan
,
Kiara A Taylor-Edinbyrd
,
Alexander H Cleveland
,
Joshua A Malone
,
Nitin S Dange
et al.
Article dans une revue
hal-04828172
v1
|
|
Ion Pairing in HCl–Water Clusters: From Electronic Structure Investigations to Multiconfigurational Force-Field Development
Caitlin Bresnahan
,
Rolf David
,
Anne Milet
,
Revati Kumar
Article dans une revue
hal-04975890
v1
|
|
Bond Dissociation Energies of Carbonyl Gold Complexes: a New Descriptor of Ligand Effects in Gold(I) Complexes?
David Gatineau
,
Denis Lesage
,
Hervé Clavier
,
Heloise Dossmann
,
Chen-Hui Chan
et al.
Article dans une revue
hal-01889096
v1
|
|
The Reaction of Aminonitriles with Aminothiols: A Way to Thiol-Containing Peptides and Nitrogen Heterocycles in the Primitive Earth Ocean
Ibrahim Shalayel
,
Seydou Coulibaly
,
Kieu Ly
,
Anne Milet
,
Yannick Vallée
Article dans une revue
hal-01929877
v1
|
|
Experimental Bond Dissociation Energies of Benzylpyridinium Thermometer Ions determined by Threshold-CID and RRKM modeling
David Gatineau
,
Antony Memboeuf
,
Anne Milet
,
Richard B Cole
,
Héloïse Dossmann
et al.
Article dans une revue
hal-03146746
v1
|
|
At the very beginning of life on Earth: the thiol-rich peptide (TRP) world hypothesis
Ibrahim Shalayel
,
Yannick Vallée
,
Kieu-Dung Ly
,
K. Rao
,
Gaël de Paëpe
et al.
Article dans une revue
hal-01688807
v1
|
|
Iron Hydroperoxide Intermediate in Superoxide Reductase: Protonation or Dissociation First? MM Dynamics and QM/MM Metadynamics Study.
Rolf David
,
Hélène Jamet
,
Vincent Nivière
,
Yohann Moreau
,
Anne Milet
Article dans une revue
hal-01540501
v1
|
|
Experimental and Computational Insights into Carbon Dioxide Fixation by RZnOH Species
Kamil Sokołowski
,
Wojciech Bury
,
Adam Tulewicz
,
Anna M. Cieślak
,
Iwona Justyniak
et al.
Article dans une revue
istex
hal-01651027
v1
|
|
Hydrogen-Bond Controlled π-Dimerization in Viologen-Appended Calixarenes: Revealing a Subtle Balance of Weak Interactions
Christophe Kahlfuss
,
Anne Milet
,
Jennifer Wytko
,
Jean Weiss
,
Eric Saint-Aman
et al.
Article dans une revue
hal-01234128
v1
|
|
Was methionine the molecular trigger of life on early earth?
Yannick Vallée
,
Anne Milet
,
K. V. Raghavendra Rao
Article dans une revue
hal-01651428
v1
|
|
Kinetic Resolution in the [2+2] Cycloaddition of Ketenes: An Experimental and Theoretical Study
Pauline Rullière
,
Sébastien Carret
,
Anne Milet
,
Jean-François Poisson
Article dans une revue
istex
hal-01651091
v1
|
|
Theoretical Study, Synthesis, and Reactivity of Five-Membered-Ring Acyl Sulfonium Cations
K. Rao
,
Nicolas Caiveau
,
Rolf David
,
Ibrahim Shalayel
,
Anne Milet
et al.
Article dans une revue
istex
hal-01651424
v1
|
|
Investigation of Binding-Site Homology between Mushroom and Bacterial Tyrosinases by Using Aurones as Effectors
Romain Haudecoeur
,
Aurélie Gouron
,
Carole Dubois
,
Hélène Jamet
,
Mark Lightbody
et al.
Article dans une revue
istex
hal-01652214
v1
|
|
The Pauson-Khand Mechanism Revisited: Origin of CO in the Final Product
Denis Lesage
,
Anne Milet
,
Antony Memboeuf
,
Jérôme Blu
,
Andrew E. Greene
et al.
Article dans une revue
istex
hal-01529572
v1
|
|
Conformational Flexibility of Human Casein Kinase Catalytic Subunit Explored by Metadynamics
Aurélie Gouron
,
Anne Milet
,
Hélène Jamet
Article dans une revue
hal-01652174
v1
|
|
α-Halogenoacetanilides as hydrogen-bonding organocatalysts that activate carbonyl bonds: fluorine versus chlorine and bromine
Sylvain Koeller
,
Coralie Thomas
,
Frédéric Peruch
,
Alain Deffieux
,
Stéphane Massip
et al.
Article dans une revue
istex
hal-01368968
v1
|
|
Probing kojic acid binding to tyrosinase enzyme: insights from a model complex and QM/MM calculations
Constance Bochot
,
Aurélie Gouron
,
Luigi Bubacco
,
Anne Milet
,
Christian Philouze
et al.
Article dans une revue
hal-01652349
v1
|
|
Reversible dimerization of viologen radicals covalently linked to a calixarene platform: Experimental and theoretical aspects
Christophe Kahlfuss
,
Estelle Metay
,
Marie-Christine Duclos
,
Marc Lemaire
,
Mircea Oltean
et al.
Article dans une revue
hal-01652401
v1
|
|
Redox control of molecular motions in bipyridinium appended calixarenes.
Adriana Iordache
,
Ramu Kannappan
,
Estelle Métay
,
Marie-Christine Duclos
,
S Pellet-Rostaing
et al.
Article dans une revue
hal-00919286
v1
|
|
CFD modeling of the high-temperature HVPE growth of aluminum nitride layers on c-plane sapphire: from theoretical chemistry to process evaluation
R. Boichot
,
N. Coudurier
,
Florian Mercier
,
A. Claudel
,
N. Baccar
et al.
Article dans une revue
hal-00935012
v1
|
|
Long-range electronic connection in picket-fence like ferrocene–porphyrin derivatives
Charles H. Devillers
,
Anne Milet
,
Jean-Claude Moutet
,
Jacques Pécaut
,
Guy Royal
et al.
Article dans une revue
hal-01652830
v1
|
|
Redox Control of Rotary Motions in Ferrocene-Based Elemental Ball Bearings
Adriana Iordache
,
Mircea Oltean
,
Anne Milet
,
Fabrice Thomas
,
Benoit Baptiste
et al.
Article dans une revue
hal-01654970
v1
|
|
MESP: An efficient method to validate an ONIOM partition for the modelization of phosphine ligands commonly used in the Pauson–Khand reaction
M. Retegan
,
H. Jamet
,
P. Maji
,
Y. Gimbert
,
M. Oltean
et al.
Article dans une revue
istex
hal-01655275
v1
|
|
Phenols and Tertiary Amines: An Amazingly Simple Hydrogen-Bonding Organocatalytic System Promoting Ring Opening Polymerization
Coralie Thomas
,
Frédéric Peruch
,
Alain Deffieux
,
Anne Milet
,
Jean-Pierre Desvergne
et al.
Article dans une revue
istex
hal-00947127
v1
|
|
Epitaxial and polycrystalline growth of AlN by high temperature CVD: Experimental results and simulation
R. Boichot
,
A. Claudel
,
N. Baccar
,
A. Milet
,
E. Blanquet
et al.
Article dans une revue
istex
hal-01658032
v1
|
|
Viologen-based redox-switchable anion-binding receptors
Ramu Kannappan
,
Christophe Bucher
,
Eric Saint-Aman
,
Jean-Claude Moutet
,
Anne Milet
et al.
Article dans une revue
istex
hal-01662779
v1
|
|
Comparative Theoretical Studies of the Phosphomonoester Hydrolysis Mechanism by Purple Acid Phosphatases
M. Retegan
,
A. Milet
Article dans une revue
hal-01657990
v1
|
|
Exploring the Binding of Inhibitors Derived from Tetrabromobenzimidazole to the CK2 Protein Using a QM/MM-PB/SA Approach
Marius Retegan
,
Anne Milet
,
Hélène Jamet
Article dans une revue
hal-01658972
v1
|
|
Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate
Carine Michel
,
Alessandro Laio
,
Anne Milet
Article dans une revue
hal-01659060
v1
|
|
Mechanistic investigations of the phosphine-mediated nitrone deoxygenation reaction and its application in cyclic imine synthesis
Pascale Cividino
,
Marie-Louise Dheu-Andries
,
Jun Ou
,
Anne Milet
,
Sandrine Py
et al.
Article dans une revue
istex
hal-01658997
v1
|
|
Gas-Phase Study of Phenylacetylene and Norbornadiene on a Palladium(II) Phosphinous Acid Complex: Importance of the Order of Introduction of the Organic Partners
Reddy Thota
,
Denis Lesage
,
Yves Gimbert
,
Laurent Giordano
,
Stéphane Humbel
et al.
Article dans une revue
hal-01658984
v1
|
|
Ynol Ethers from Dichloroenol Ethers: Mechanistic Elucidation Through 35 Cl Labeling
Benjamin Darses
,
Anne Milet
,
Christian Philouze
,
Andrew Greene
,
Jean-François Poisson
Article dans une revue
hal-02477037
v1
|
|
Synthesis of N-acridinyl-N′-alkylguanidines: Dramatic influence of amine to guanidine replacement on the physicochemical properties
Walid Zeghida
,
Julien Debray
,
Carine Michel
,
Anne Milet
,
Pascal Dumy
et al.
Article dans une revue
istex
hal-01900192
v1
|
|
A DFT study of 1,3-dipolar cycloaddition reactions of 5-membered cyclic nitrones with α,β-unsaturated lactones and with cyclic vinyl ethers. Part I
Sebastian Stecko
,
Konrad Pasniczek
,
Carine Michel
,
Anne Milet
,
Serge Perez
et al.
Article dans une revue
istex
hal-00352500
v1
|
|
A DFT study of 1,3-dipolar cycloaddition of cyclic nitrones to unsaturated lactones. Part II
Sebastian Stecko
,
Konrad Pasniczek
,
Carine Michel
,
Anne Milet
,
Serge Perez
et al.
Article dans une revue
istex
hal-00352480
v1
|
|
Free energy calculation of the effects of the fluorinated phosphorus ligands on the C–H and C–C reductive elimination from Pt(IV)
Carine Michel
,
Anne Milet
Article dans une revue
istex
hal-01900191
v1
|
|
Theoretical study of the cyclization of carbonyl groups on unactivated alkynyl-quinolines in the gas phase and in methanol solution
Carine Michel
,
Thomas Godet
,
Marie-Louise Dheu Andries
,
Philippe Belmont
,
Anne Milet
Article dans une revue
istex
hal-00172453
v1
|
|
Autoionization at the surface of neat water : is the top layer pH neutral , basic , or acidic?
Robert Vacha
,
Victoria Buch
,
Anne Milet
,
J. Devlin
,
Pavel. Jungwirth
Physical Chemistry Chemical Physics, 2007, 9, pp.4736-4747
Article dans une revue
hal-00172455
v1
|
|
Free Energy ab Initio Metadynamics: A New Tool for the Theoretical Study of Organometallic Reactivity? Example of the C−C and C−H Reductive Eliminations from Platinum(IV) Complexes
Carine Michel
,
Alessandro Laio
,
Fawzi Mohamed
,
Matthias Krack
,
Michele Parrinello
et al.
Article dans une revue
istex
hal-01900190
v1
|
|
Theoretical study of the cyclization of carbonyl groups on unactivated alkynyl-quinolines in the gas phase and in methanol solution
Carine Michel
,
T. Godet
,
M.-L. Dheu-Andries
,
P. Belmont
,
A. Milet
Journal of Molecular Structure: THEOCHEM, 2007, 811, pp.175-182
Article dans une revue
hal-00159603
v1
|
|
Water surface is acidic.
Victoria Buch
,
Anne Milet
,
Robert Vacha
,
Pavel. Jungwirth
,
J. Devlin
Proceedings of the National Academy of Sciences of the United States of America, 2007, 104, pp.7342-7347
Article dans une revue
hal-00171124
v1
|
|
Silver versus Gold Catalysis in Tandem Reactions of Carbonyl Functions onto Alkynes: A Versatile Access to Furoquinoline and Pyranoquinoline Cores
Thomas Godet
,
Carine Vaxelaire
,
Carine Michel
,
Anne Milet
,
Philippe Belmont
Article dans une revue
istex
hal-01121405
v1
|
|
Free Energy ab Initio Metadynamics: A New Tool for the Theoretical Study of Organometallic Reactivity? Example of the C-C and C-H Reductive Eliminations from Platinum(IV) Complexes
Carine Michel
,
Alessandro Laio
,
Mohamed Fawzi
,
Matthias Krack
,
Michele Parrinello
et al.
Organometallics, 2007, 26, pp.1241-1249
Article dans une revue
hal-00172456
v1
|
|
Structural, Kinetic and Theoretical Studies on modeling Zn-containing phosphodiesterase Active Center: medium-dependent Reaction Mechanisms
Katalin Selmeczi
,
Carine Michel
,
Anne Milet
,
Isabelle Gautier-Luneau
,
Christian Philouze
et al.
Article dans une revue
istex
hal-00942240
v1
|
|
First C–C bond formation in the Pauson–Khand reaction: Influence of carbon–carbon triple bond polarization on regiochemistry
Theodorus J.M. de Bruin
,
Carine Michel
,
Karoly Vekey
,
Andrew E. Greene
,
Yves Gimbert
et al.
Article dans une revue
istex
hal-01112584
v1
|
|
Pyrenyldiazomethane, a versatile reagent for nucleotides phosphate alkylation.
M . Kotera
,
M.L. Dheu
,
A. Milet
,
J. Lhomme
,
A. Laayoun
Bioorganic and Medicinal Chemistry Letters, 2005, 15, pp.705-708
Article dans une revue
hal-00129901
v1
|
|
Reactivity of Pyrido[4 , 3 , 2-kl]acridines : Regioselective Formation of 6-Substituted Derivatives.
Laurent Bouffier
,
Martine Demeunynck
,
Anne Milet
,
Pascal Dumy
Journal of Organic Chemistry, 2004, 69, pp.8144-8147
Article dans une revue
hal-00071546
v1
|
|
On Early Events in the Pauson−Khand Reaction
Yves Gimbert
,
Denis Lesage
,
Anne Milet
,
Françoise Fournier
,
Andrew Greene
et al.
Article dans une revue
hal-04910644
v1
|
|
Role of Cancellation of Errors in Ab Initio Calculations: Structure and Energetics of the OH - (H 2 O) System and Electric Dipole Properties of the Subsystems
Gaétan Weck
,
Anne Milet
,
Robert Moszynski
,
Elise Kochanski
Article dans une revue
istex
hal-04910640
v1
|
|
Theoretical study of the hydrogen chloride trihydrate
Cezary Struniewicz
,
Anne Milet
,
Joanna Sadlej
,
Robert Moszynski
Article dans une revue
istex
hal-04910647
v1
|
|
Some problems with the accuracy in ab initio calculations of the static dipole polarizability components: example of the OH− ion
Gaétan Weck
,
Anne Milet
,
Robert Moszynski
,
Elise Kochanski
Article dans une revue
istex
hal-04910649
v1
|
|
The OH − (H 2 O) 2 system: efficiency of ab initio and DFT calculations for two- and three-body interactions
Naima Turki
,
Anne Milet
,
Ourida Ouamerali
,
Robert Moszynski
,
Elise Kochanski
Article dans une revue
istex
hal-04910652
v1
|
|
Theoretical study of the protolytic dissociation of HCl in water clusters
Anne Milet
,
Cezary Struniewicz
,
Robert Moszynski
,
Paul Wormer
Article dans une revue
hal-04910660
v1
|
|
Structure and properties of the weakly bound trimer (H2O)2HCl. Theoretical predictions and comparison with high-resolution rotational spectroscopy
Anne Milet
,
C. Struniewicz
,
R. Moszynski
,
J. Sadlej
,
Z. Kisiel
et al.
Article dans une revue
istex
hal-04910658
v1
|
|
Theoretical predictions of vibration–rotation–tunneling dynamics of the weakly bound trimer (H2O)2HCl
Cezary Struniewicz
,
Tatiana Korona
,
Robert Moszynski
,
Anne Milet
Article dans une revue
istex
hal-04910659
v1
|
|
Highly Regioselective Vilsmeier−Haack Acylation of Hexahydropyrroloindolizine
Babak Sayah
,
Nadia Pelloux-Léon
,
Anne Milet
,
Joséphine Pardillos-Guindet
,
Yannick Vallée
Article dans une revue
istex
hal-04910655
v1
|
|
Theoretical Study of the Regiochemistry-Determining Step of the Pauson−Khand Reaction
Theodorus de Bruin
,
Anne Milet
,
Frédéric Robert
,
Yves Gimbert
,
Andrew Greene
Article dans une revue
istex
hal-04910662
v1
|
|
Regiochemistry in the Pauson−Khand Reaction: Has a Trans Effect Been Overlooked?
Frédéric Robert
,
Anne Milet
,
Yves Gimbert
,
Denés Konya
,
Andrew Greene
Article dans une revue
istex
hal-04910663
v1
|
|
Hydrogen Bonding in Water Clusters: Pair and Many-Body Interactions from Symmetry-Adapted Perturbation Theory
Anne Milet
,
Robert Moszynski
,
Paul Wormer
,
Ad van der Avoird
Article dans une revue
hal-05003956
v1
|
|
Theoretical Study of the Addition of Hydrogen Cyanide to Methanimine in the Gas Phase and in Aqueous Solution
Roger Arnaud
,
Carlo Adamo
,
Maurizio Cossi
,
Anne Milet
,
Yannick Vallée
et al.
Article dans une revue
istex
hal-04910665
v1
|
|
Theoretical study of the OH−(H2O)2 system: Nature and importance of three-body interactions
Naima Turki
,
Anne Milet
,
Ali Rahmouni
,
Ourida Ouamerali
,
Robert Moszynski
et al.
Article dans une revue
hal-04910670
v1
|
|
Reduction of Water to H 2 by Diorganopalladium(II) Complexes of Tris(pyrazol-1-yl)borate: Ab-Initio Theoretical Study of the Mechanism
Anne Milet
,
Alain Dedieu
,
Allan Canty
Article dans une revue
hal-05003954
v1
|
|
σ-Bond Metathesis Reactions Involving Palladium(II) Hydride and Methyl Complexes: A Theoretical Assessment
Anne Milet
,
Alain Dedieu
,
Gerard Kapteijn
,
G. van Koten
Article dans une revue
hal-05003955
v1
|
|
Nitriles and Hydrogen on a Nickel Catalyst: Theoretical Evidence of a Process Competing with the Total Hydrogenation Reaction
Bernard Bigot
,
Françoise Delbecq
,
Anne Milet
,
Vincent-Henri Peuch
Article dans une revue
istex
hal-04910671
v1
|
|
Nitriles and hydrogen on a nickel catalyst: theoretical evidence of a process competing with the total hydrogenation reaction
B. Bigot
,
F. Delbecq
,
A. Milet
,
V.H. Peuch
Journal of Catalysis, 1996, 159, pp.383-393
Article dans une revue
hal-00006407
v1
|
|
Theoretical study of the protonation of square-planar palladium(II) complexes. Assessment of basis set and correlation effects
Anne Milet
,
A. Dedieu
Article dans une revue
istex
hal-04910636
v1
|