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Anne MILET

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Documents

Publications

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
Journal of Computational Chemistry, 2024, ⟨10.1002/jcc.27355⟩
Article dans une revue hal-04530347v1
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A bio-inspired heterodinuclear hydrogenase CoFe complex

Lili Sun , Suzanne M. Adam , Walaa Mokdad , Rolf David , Anne Milet
Faraday Discussions, 2022, 234, pp.34-41. ⟨10.1039/d1fd00085c⟩
Article dans une revue hal-03597855v1
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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
Molecules, 2021, 26 (24), pp.7506. ⟨10.3390/molecules26247506⟩
Article dans une revue hal-03692230v1
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A way to thioacetate esters compatible with non-oxidative prebiotic conditions

Naoual Leqraa , Yvain Nicolet , Anne Milet , Yannick Vallée
Scientific Reports, 2020, 10 (1), pp.14488. ⟨10.1038/s41598-020-71524-7⟩
Article dans une revue hal-02934448v1

First Direct Evidence of an ortho -Lithiated Aryloxetane: Solid and Solution Structure, and Dynamics

Filippo Perna , Aurelia Falcicchio , Antonio Salomone , Anne Milet , Rosanna Rizzi
European Journal of Organic Chemistry, 2019, 2019 (31-32), pp.5549-5556. ⟨10.1002/ejoc.201900949⟩
Article dans une revue hal-02294014v1
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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
Artificial Life, 2018, 8 (4), ⟨10.3390/life8040047⟩
Article dans une revue hal-01929877v1
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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
Dalton Transactions, 2018, 47 (43), pp.15497-15505. ⟨10.1039/C8DT03721C⟩
Article dans une revue hal-01889096v1

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
Journal of Chemical Theory and Computation, 2017, 13 (6), pp.2987-3004. ⟨10.1021/acs.jctc.7b00126⟩
Article dans une revue hal-01540501v1

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
International Journal of Developmental Biology, 2017, 61 (8-9), pp.471 - 478. ⟨10.1387/ijdb.170028yv⟩
Article dans une revue hal-01688807v1
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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
International Journal of Mass Spectrometry, 2017, 417, pp.69-75. ⟨10.1016/j.ijms.2017.03.002⟩
Article dans une revue hal-03146746v1

Kinetic Resolution in the [2+2] Cycloaddition of Ketenes: An Experimental and Theoretical Study

Pauline Rullière , Sébastien Carret , Anne Milet , Jean-François Poisson
Chemistry - A European Journal, 2015, 21 (10), pp.3876 - 3881. ⟨10.1002/chem.201405393⟩
Article dans une revue hal-01651091v1

Theoretical Study, Synthesis, and Reactivity of Five-Membered-Ring Acyl Sulfonium Cations

K. Rao , Nicolas Caiveau , Rolf David , Ibrahim Shalayel , Anne Milet
European Journal of Organic Chemistry, 2015, 2015 (28), pp.6125 - 6129. ⟨10.1002/ejoc.201500749⟩
Article dans une revue hal-01651424v1

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
Organic Letters, 2015, 17 (16), pp.4058-4061. ⟨10.1021/acs.orglett.5b01982⟩
Article dans une revue hal-01234128v1

Was methionine the molecular trigger of life on early earth?

Yannick Vallée , Anne Milet , K. V. Raghavendra Rao
Phosphorus, Sulfur, and Silicon and the Related Elements, 2015, 191 (2), pp.329 - 332. ⟨10.1080/10426507.2015.1034314⟩
Article dans une revue hal-01651428v1

Experimental and Computational Insights into Carbon Dioxide Fixation by RZnOH Species

Kamil Sokołowski , Wojciech Bury , Adam Tulewicz , Anna M. Cieślak , Iwona Justyniak
Chemistry - A European Journal, 2015, 21 (14), pp.5496 - 5503. ⟨10.1002/chem.201406271⟩
Article dans une revue hal-01651027v1

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
ChemBioChem, 2014, 15 (9), pp.1325 - 1333. ⟨10.1002/cbic.201402003⟩
Article dans une revue hal-01652214v1

The Pauson-Khand Mechanism Revisited: Origin of CO in the Final Product

Denis Lesage , Anne Milet , Antony Memboeuf , Jérôme Blu , Andrew E. Greene
Angewandte Chemie International Edition, 2014, 53 (7), pp.1939 - 1942. ⟨10.1002/anie.201307745⟩
Article dans une revue hal-01529572v1

Conformational Flexibility of Human Casein Kinase Catalytic Subunit Explored by Metadynamics

Aurélie Gouron , Anne Milet , Hélène Jamet
Biophysical Journal, 2014, 106 (5), pp.1134 - 1141. ⟨10.1016/j.bpj.2014.01.031⟩
Article dans une revue hal-01652174v1

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
Chemical Communications, 2014, 50 (3), pp.308 - 310. ⟨10.1039/C3CC47469K⟩
Article dans une revue hal-01652349v1

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
Comptes Rendus. Chimie, 2014, 17 (6), pp.505 - 511. ⟨10.1016/j.crci.2014.01.006⟩
Article dans une revue hal-01652401v1

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
Chemistry - A European Journal, 2014, 20 (10), pp.2849-2859. ⟨10.1002/chem.201303662⟩
Article dans une revue hal-01368968v1

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
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2013, 133 (1), ⟨10.1007/s00214-013-1419-8⟩
Article dans une revue hal-00935012v1

Redox control of molecular motions in bipyridinium appended calixarenes.

Adriana Iordache , Ramu Kannappan , Estelle Métay , Marie-Christine Duclos , S Pellet-Rostaing
Organic & Biomolecular Chemistry, 2013, 11 (26), pp.4383-9. ⟨10.1039/c3ob40356d⟩
Article dans une revue hal-00919286v1

Long-range electronic connection in picket-fence like ferrocene–porphyrin derivatives

Charles H. Devillers , Anne Milet , Jean-Claude Moutet , Jacques Pécaut , Guy Royal
Dalton Transactions, 2013, 42 (4), pp.1196 - 1209. ⟨10.1039/C2DT31667F⟩
Article dans une revue hal-01652830v1

Redox Control of Rotary Motions in Ferrocene-Based Elemental Ball Bearings

Adriana Iordache , Mircea Oltean , Anne Milet , Fabrice Thomas , Benoit Baptiste
Journal of the American Chemical Society, 2012, 134 (5), pp.2653 - 2671. ⟨10.1021/ja209766e⟩
Article dans une revue hal-01654970v1

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
Computational and Theoretical Chemistry, 2011, 965 (1), pp.231 - 235. ⟨10.1016/j.comptc.2011.02.002⟩
Article dans une revue hal-01655275v1

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
Advanced Synthesis and Catalysis, 2011, 353 (7), pp.1049-1054. ⟨10.1002/adsc.201100013⟩
Article dans une revue hal-00947127v1

Viologen-based redox-switchable anion-binding receptors

Ramu Kannappan , Christophe Bucher , Eric Saint-Aman , Jean-Claude Moutet , Anne Milet
New Journal of Chemistry, 2010, 34 (7), pp.1373-1386. ⟨10.1039/B9NJ00757A⟩
Article dans une revue hal-01662779v1

Epitaxial and polycrystalline growth of AlN by high temperature CVD: Experimental results and simulation

R. Boichot , A. Claudel , N. Baccar , A. Milet , E. Blanquet
Surface and Coatings Technology, 2010, 205 (5), pp.1294 - 1301. ⟨10.1016/j.surfcoat.2010.08.049⟩
Article dans une revue hal-01658032v1

Comparative Theoretical Studies of the Phosphomonoester Hydrolysis Mechanism by Purple Acid Phosphatases

M. Retegan , A. Milet
Journal of Physical Chemistry A, 2010, 114 (26), pp.7110 - 7116. ⟨10.1021/jp100478f⟩
Article dans une revue hal-01657990v1

Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate

Carine Michel , Alessandro Laio , Anne Milet
Journal of Chemical Theory and Computation, 2009, 5 (9), pp.2193 - 2196. ⟨10.1021/ct900177h⟩
Article dans une revue hal-01659060v1

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
Journal of Chemical Information and Modeling, 2009, 49 (4), pp.963 - 971. ⟨10.1021/ci8004435⟩
Article dans une revue hal-01658972v1

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
Tetrahedron Letters, 2009, 50 (50), pp.7038 - 7042. ⟨10.1016/j.tetlet.2009.09.175⟩
Article dans une revue hal-01658997v1

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
Organometallics, 2009, 28 (9), pp.2735 - 2743. ⟨10.1021/om801197n⟩
Article dans une revue hal-01658984v1

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
Journal of Molecular Structure: THEOCHEM, 2008, 852 (1-3), pp.54 - 61. ⟨10.1016/j.theochem.2007.12.012⟩
Article dans une revue hal-01900191v1

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
Tetrahedron: Asymmetry, 2008, 19 (14), pp.1660-1669. ⟨10.1016/j.tetasy.2008.07.008⟩
Article dans une revue hal-00352500v1

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
Tetrahedron: Asymmetry, 2008, 19 (18), pp.2140-2148. ⟨10.1016/j.tetasy.2008.09.003⟩
Article dans une revue hal-00352480v1

Ynol Ethers from Dichloroenol Ethers: Mechanistic Elucidation Through 35 Cl Labeling

Benjamin Darses , Anne Milet , Christian Philouze , Andrew Greene , Jean-François Poisson
Organic Letters, 2008, 10 (20), pp.4445-4447. ⟨10.1021/ol801704u⟩
Article dans une revue hal-02477037v1

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
Bioorganic and Medicinal Chemistry Letters, 2008, 18 (17), pp.4779 - 4782. ⟨10.1016/j.bmcl.2008.07.100⟩
Article dans une revue hal-01900192v1

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
Chemistry - A European Journal, 2007, 13 (19), pp.5632-5641. ⟨10.1002/chem.200700202⟩
Article dans une revue hal-01121405v1

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
Organometallics, 2007, 26, pp.1241-1249
Article dans une revue hal-00172456v1

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-00171124v1

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
Organometallics, 2007, 26 (5), pp.1241 - 1249. ⟨10.1021/om060980h⟩
Article dans une revue hal-01900190v1

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-00159603v1

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-00172455v1

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
Journal of Molecular Structure: THEOCHEM, 2007, 811, pp.175-182. ⟨10.1016/j.theochem.2007.03.009⟩
Article dans une revue hal-00172453v1

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
Chemistry - A European Journal, 2007, 13 (32), pp.9093-9106. ⟨10.1002/chem.200700104⟩
Article dans une revue hal-00942240v1

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
Journal of Organometallic Chemistry, 2006, 691 (20), pp.4281-4288. ⟨10.1016/j.jorganchem.2006.07.002⟩
Article dans une revue hal-01112584v1

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-00129901v1

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-00071546v1

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-00006407v1

Theoretical Mechanistical Study of CO2 Reduction to CH4 by a Bio-Inspired NiFe Hydrogenase Model on graphite.

Anne Milet , Pascale Maldivi , Subash Arjunan , Joshua M. Sims
16th European Biological Inorganic Chemistry Conference, Jul 2022, Grenoble, France
Communication dans un congrès hal-04440667v1