Anne MILET

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Publications

Small-cell-permeable cyclopeptides to target apicomplexan parasites

Yung-Sing Wong , Leandro J. dos Santos , Basile Pérès , Mylène Pezet , Virginie Faure et al.
1er Journée du Réseau MuFoPAM, MuFoPAM, Oct 2024, Paris, France
Communication dans un congrès hal-04776740 v1

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-04440667 v1

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
Journal of Physical Chemistry C, 2024, ⟨10.1021/acs.jpcc.4c03444⟩
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
Journal of Computational Chemistry, 2024, 45 (19), pp.1690-1696. ⟨10.1002/jcc.27355⟩
Article dans une revue hal-04530347 v1
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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.
European Journal of Organic Chemistry, 2024, ⟨10.1002/ejoc.202400340⟩
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
Biomolecules, 2022, 12 (4), pp.555. ⟨10.3390/biom12040555⟩
Article dans une revue hal-04910569 v1
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A bio-inspired heterodinuclear hydrogenase CoFe complex

Lili Sun , Suzanne M. Adam , Walaa Mokdad , Rolf David , Anne Milet et al.
Faraday Discussions, 2022, 234, pp.34-41. ⟨10.1039/d1fd00085c⟩
Article dans une revue hal-03597855 v1
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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 et al.
Molecules, 2021, 26 (24), pp.7506. ⟨10.3390/molecules26247506⟩
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
Journal of Structural Chemistry, 2020, 61 (6), pp.844-851. ⟨10.1134/S0022476620060025⟩
Article dans une revue hal-04975982 v1
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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-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.
European Journal of Organic Chemistry, 2019, 2019 (31-32), pp.5549-5556. ⟨10.1002/ejoc.201900949⟩
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
Journal of Physical Chemistry B, 2019, 123 (7), pp.1636-1649. ⟨10.1021/acs.jpcb.8b10987⟩
Article dans une revue hal-04975960 v1
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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.
Journal of Organic Chemistry, 2019, 84 (11), ⟨10.1021/acs.joc.9b00853⟩
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
Journal of Physical Chemistry A, 2019, 123 (43), pp.9371-9381. ⟨10.1021/acs.jpca.9b07775⟩
Article dans une revue hal-04975890 v1
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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 et al.
Dalton Transactions, 2018, 47 (43), pp.15497-15505. ⟨10.1039/C8DT03721C⟩
Article dans une revue hal-01889096 v1
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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-01929877 v1
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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 et al.
International Journal of Mass Spectrometry, 2017, 417, pp.69-75. ⟨10.1016/j.ijms.2017.03.002⟩
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.
International Journal of Developmental Biology, 2017, 61 (8-9), pp.471 - 478. ⟨10.1387/ijdb.170028yv⟩
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
Journal of Chemical Theory and Computation, 2017, 13 (6), pp.2987-3004. ⟨10.1021/acs.jctc.7b00126⟩
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.
Chemistry - A European Journal, 2015, 21 (14), pp.5496 - 5503. ⟨10.1002/chem.201406271⟩
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.
Organic Letters, 2015, 17 (16), pp.4058-4061. ⟨10.1021/acs.orglett.5b01982⟩
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
Phosphorus, Sulfur, and Silicon and the Related Elements, 2015, 191 (2), pp.329 - 332. ⟨10.1080/10426507.2015.1034314⟩
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
Chemistry - A European Journal, 2015, 21 (10), pp.3876 - 3881. ⟨10.1002/chem.201405393⟩
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.
European Journal of Organic Chemistry, 2015, 2015 (28), pp.6125 - 6129. ⟨10.1002/ejoc.201500749⟩
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.
ChemBioChem, 2014, 15 (9), pp.1325 - 1333. ⟨10.1002/cbic.201402003⟩
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.
Angewandte Chemie International Edition, 2014, 53 (7), pp.1939 - 1942. ⟨10.1002/anie.201307745⟩
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
Biophysical Journal, 2014, 106 (5), pp.1134 - 1141. ⟨10.1016/j.bpj.2014.01.031⟩
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.
Chemistry - A European Journal, 2014, 20 (10), pp.2849-2859. ⟨10.1002/chem.201303662⟩
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.
Chemical Communications, 2014, 50 (3), pp.308 - 310. ⟨10.1039/C3CC47469K⟩
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.
Comptes Rendus. Chimie, 2014, 17 (6), pp.505 - 511. ⟨10.1016/j.crci.2014.01.006⟩
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.
Organic & Biomolecular Chemistry, 2013, 11 (26), pp.4383-9. ⟨10.1039/c3ob40356d⟩
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.
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2013, 133 (1), ⟨10.1007/s00214-013-1419-8⟩
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.
Dalton Transactions, 2013, 42 (4), pp.1196 - 1209. ⟨10.1039/C2DT31667F⟩
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.
Journal of the American Chemical Society, 2012, 134 (5), pp.2653 - 2671. ⟨10.1021/ja209766e⟩
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.
Computational and Theoretical Chemistry, 2011, 965 (1), pp.231 - 235. ⟨10.1016/j.comptc.2011.02.002⟩
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.
Advanced Synthesis and Catalysis, 2011, 353 (7), pp.1049-1054. ⟨10.1002/adsc.201100013⟩
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.
Surface and Coatings Technology, 2010, 205 (5), pp.1294 - 1301. ⟨10.1016/j.surfcoat.2010.08.049⟩
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.
New Journal of Chemistry, 2010, 34 (7), pp.1373-1386. ⟨10.1039/B9NJ00757A⟩
Article dans une revue istex hal-01662779 v1

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-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
Journal of Chemical Information and Modeling, 2009, 49 (4), pp.963 - 971. ⟨10.1021/ci8004435⟩
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
Journal of Chemical Theory and Computation, 2009, 5 (9), pp.2193 - 2196. ⟨10.1021/ct900177h⟩
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.
Tetrahedron Letters, 2009, 50 (50), pp.7038 - 7042. ⟨10.1016/j.tetlet.2009.09.175⟩
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.
Organometallics, 2009, 28 (9), pp.2735 - 2743. ⟨10.1021/om801197n⟩
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
Organic Letters, 2008, 10 (20), pp.4445-4447. ⟨10.1021/ol801704u⟩
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.
Bioorganic and Medicinal Chemistry Letters, 2008, 18 (17), pp.4779 - 4782. ⟨10.1016/j.bmcl.2008.07.100⟩
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.
Tetrahedron: Asymmetry, 2008, 19 (14), pp.1660-1669. ⟨10.1016/j.tetasy.2008.07.008⟩
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.
Tetrahedron: Asymmetry, 2008, 19 (18), pp.2140-2148. ⟨10.1016/j.tetasy.2008.09.003⟩
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
Journal of Molecular Structure: THEOCHEM, 2008, 852 (1-3), pp.54 - 61. ⟨10.1016/j.theochem.2007.12.012⟩
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
Journal of Molecular Structure: THEOCHEM, 2007, 811, pp.175-182. ⟨10.1016/j.theochem.2007.03.009⟩
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.
Organometallics, 2007, 26 (5), pp.1241 - 1249. ⟨10.1021/om060980h⟩
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
Chemistry - A European Journal, 2007, 13 (19), pp.5632-5641. ⟨10.1002/chem.200700202⟩
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.
Chemistry - A European Journal, 2007, 13 (32), pp.9093-9106. ⟨10.1002/chem.200700104⟩
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.
Journal of Organometallic Chemistry, 2006, 691 (20), pp.4281-4288. ⟨10.1016/j.jorganchem.2006.07.002⟩
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.
Organic Letters, 2003, 5 (22), pp.4073-4075. ⟨10.1021/ol035503z⟩
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
Journal of Physical Chemistry A, 2002, 106 (50), pp.12084-12094. ⟨10.1021/jp0265541⟩
Article dans une revue istex hal-04910640 v1

Theoretical study of the hydrogen chloride trihydrate

Cezary Struniewicz , Anne Milet , Joanna Sadlej , Robert Moszynski
International Journal of Quantum Chemistry, 2002, 90 (3), pp.1151-1162. ⟨10.1002/qua.10324⟩
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
Journal of Molecular Structure: THEOCHEM, 2002, 591 (1-3), pp.141-150. ⟨10.1016/s0166-1280(02)00217-8⟩
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
Journal of Molecular Structure: THEOCHEM, 2002, 577 (2-3), pp.239-253. ⟨10.1016/s0166-1280(01)00671-6⟩
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
The Journal of Chemical Physics, 2001, 115 (1), pp.349-356. ⟨10.1063/1.1377875⟩
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.
Chemical Physics, 2001, 271 (3), pp.267-282. ⟨10.1016/S0301-0104(01)00449-9⟩
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
Chemical Physics Letters, 2001, 343 (5-6), pp.588-596. ⟨10.1016/S0009-2614(01)00754-0⟩
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
Journal of Organic Chemistry, 2001, 66 (7), pp.2522-2525. ⟨10.1021/jo001769x⟩
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
Journal of the American Chemical Society, 2001, 123 (29), pp.7184-7185. ⟨10.1021/ja015781y⟩
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
Journal of the American Chemical Society, 2001, 123 (23), pp.5396-5400. ⟨10.1021/ja004170n⟩
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
Journal of Physical Chemistry A, 1999, 103 (34), pp.6811-6819. ⟨10.1021/jp990773d⟩
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.
Journal of the American Chemical Society, 1999, 122 (2), pp.324-330. ⟨10.1021/ja9911059⟩
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.
The Journal of Chemical Physics, 1998, 109 (17), pp.7157-7168. ⟨10.1063/1.477353⟩
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
Organometallics, 1997, 16 (24), pp.5331-5341. ⟨10.1021/om9702338⟩
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
Inorganic Chemistry, 1997, 36 (15), pp.3223-3231. ⟨10.1021/ic960807l⟩
Article dans une revue hal-05003955 v1

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