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Publications

67 resultats trouvés
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Conference Paper
En route to life: The very first step., Milet, Anne, Gouron Aurelie, David Rolf, Jamet Hélène, and Vallee Yannick. , Abstracts of Papers, 246th ACS National Meeting {&} Exposition, Indianapolis, IN, United States, September 8-12, 2013, (2013)
Journal Article
Activation of carbonyl bonds by quaternary ammoniums and a (Na+:crown-ether) complex: investigation of the ring-opening polymerization of cyclic esters., Thomas, Coralie, Milet Anne, Peruch Frederic, and Bibal Brigitte. , Polym. Chem., Volume 4, Number 12, p.3491–3498, (2013)
$\alpha$-Halogenoacetanilides as Hydrogen-Bonding Organocatalysts that Activate Carbonyl Bonds: Fluorine versus Chlorine and Bromine., Koeller, Sylvain, Thomas Coralie, Peruch Frederic, Deffieux Alain, Massip Stéphane, Leger Jean-Michel, Desvergne Jean-Pierre, Milet Anne, and Bibal Brigitte. , Chem. - A Eur. J., Volume 20, Number 10, p.2849–2859, (2014)
At the very beginning of life on Earth: the thiol-rich peptide (TRP) world hypothesis., Vallee, Yannick., Shalayel Ibrahim, Ly Kieu-Dung, Rao K V. Raghaven, De Paepe Gael, Marker Katharina, and Milet Anne , Int. J. Develop. Biol., Volume 61, p.471–478, (2017)
Autoionization at the surface of neat water: Is the top layer pH neutral, basic, or acidic?., Vacha, Robert, Buch Victoria, Milet Anne, J Devlin Paul, and Jungwirth Pavel. , Phys. Chem. Chem. Phys., Volume 9, Number 34, p.4736–4747, (2007)
Bond dissociation energies of carbonyl gold complexes: a new descriptor of ligand effects in gold(I) complexes?, Gatineau, David, Lesage Denis, Clavier Herve, Dossmann Heloise, Chan Chen H., Milet Anne, Memboeuf Antony, Cole Richard B., and Gimbert Yves , Dalton Trans., Volume 47, p.15497–15505, (2018)
CFD modeling of the high-temperature HVPE growth of aluminum nitride layers on c-plane sapphire: from theoretical chemistry to process evaluation., Boichot, R, Coudurier N, Mercier F, Claudel A, Baccar N, Milet Anne, Blanquet E, and Pons M , Theor. Chem. Acc., Volume 133, Number 1, p.1–13, (2014)
Chemically and Electrochemically Triggered Assembly of Viologen Radicals: Towards Multiaddressable Molecular Switches., Kahlfuss, Christophe, Metay Estelle, Duclos Marie-Christine, Lemaire Marc, Milet Anne, Saint-Aman Eric, and Bucher Christophe , Chem. - A Eur. J., Volume 21, Number 5, p.2090–2106, (2015)
Comparative Theoretical Studies of the Phosphomonoester Hydrolysis Mechanism by Purple Acid Phosphatases., Retegan, M, Milet Anne, and Jamet Hélène , J. Phys. Chem. A, Volume 114, Number 26, p.7110–7116, (2010)
Conformational flexibility of human casein kinase catalytic subunit explored by metadynamics., Gouron, Aurelie, Milet Anne, and Jamet Hélène , Biophys. J., Volume 106, Number 5, p.1134–1141, (2014)
Cyclizations of 4-Pentenyl, 5-Hexenyl, 6-Heptenyl, and 7-Octenyl Fluorinated Radicals: A Density Functional Theory Theoretical Study., Milet, Anne, and Arnaud Roger. , J. Org. Chem., Volume 66, Number 18, p.6074–6082, (2001)
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, Khazri, M., Sahra K., Milet Anne, Jamoussi B., and Messaoudi S. , Journal of Structural Chemistry, Volume 61, p.844–851, (2020)
A DFT study of 1,3-dipolar cycloaddition reactions of 5-membered cyclic nitrones with $\alpha$,$\beta$-unsaturated lactones and with cyclic vinyl ethers: Part 1., Stecko, Sebastian, Pasniczek Konrad, Michel Carine, Milet Anne, Perez Serge, and Chmielewski Marek. , Tetrahedron: Asymmetry, Volume 19, Number 14, p.1660–1669, (2008)
A DFT study of 1,3-dipolar cycloadditions of cyclic nitrones to unsaturated lactones. Part II., Stecko, Sebastian, Pasniczek Konrad, Michel Carine, Milet Anne, Perez Serge, and Chmielewski Marek. , Tetrahedron: Asymmetry, Volume 19, Number 18, p.2140–2148, (2008)
On Early Events in the Pauson-Khand Reaction., Gimbert, Yves, Lesage Denis, Milet Anne, Fournier Francoise, Greene Andrew E., and Tabet Jean-Claude. , Org. Lett., Volume 5, Number 22, p.4073–4075, (2003)
Epitaxial and polycrystalline growth of AlN by high temperature CVD. Experimental results and simulation., Boichot, R, Claudel A, Baccar N, Milet Anne, Blanquet E, and Pons M , Surf. Coatings Technol., Volume 205, Number 5, p.1294–1301, (2010)
Experimental and Computational Insights into Carbon Dioxide Fixation by RZnOH Species., Sokolowski, Kamil, Bury Wojciech, Tulewicz Adam, Cieslak Anna M., Justyniak Iwona, Kubicki Dominik, Krajewska Elzbieta, Milet Anne, Moszynski Robert, and Lewinski Janusz. , Chem. - A Eur. J., Volume 21, Number 14, p.5496–5503, (2015)
Experimental bond dissociation energies of benzylpyridinium thermometer ions determined by threshold-CID and RRKM modeling., Gatineau, David, Memboeuf Antony, Milet Anne, Cole Richard B., Dossmann Heloise, Gimbert Yves, and Lesage Denis. , Int. J. Mass Spectrom., Volume 417, p.69–75, (2017)
Exploring the Binding of Inhibitors Derived from Tetrabromobenzimidazole to the CK2 Protein Using a QM/MM-PB/SA Approach., Retegan, Marius, Milet Anne, and Jamet Hélène , J. Chem. Inf. Model., Volume 49, Number 4, p.963–971, (2009)
First Direct Evidence of an ortho-Lithiated Aryloxetane: Solid and Solution Structure, and Dynamics, Perna, Filippo M., Falcicchio Aurelia, Salomone Antonio, Milet Anne, Rizzi Rosanna, Hamdoun Ghanem, Barozzino‐Consiglio Gabriella, Stalke Dietmar, Oulyadi Hassan, and Capriati Vito , European Journal of Organic Chemistry, Volume 2019, p.5549–5556, (2019)
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., Michel, Carine, Laio Alessandro, Mohamed Fawzi, Krack Matthias, Parrinello Michele, and Milet Anne , Organometallics, Volume 26, Number 5, p.1241–1249, (2007)
Free energy calculation of the effects of the fluorinated phosphorus ligands on the C-H and C-C reductive elimination from Pt(IV)., Michel, Carine, and Milet Anne , J. Mol. Struct. THEOCHEM, Volume 852, Number 1-3, p.54–61, (2008)
Gas-Phase Study of Phenylacetylene and Norbornadiene on a Palladium(II) Phosphinous Acid Complex: Importance of the Order of Introduction of the Organic Partners., Thota, Reddy, Lesage Denis, Gimbert Yves, Giordano Laurent, Humbel Stephane, Milet Anne, Buono Gerard, and Tabet Jean-Claude. , Organometallics, Volume 28, Number 9, p.2735–2743, (2009)
Highly regioselective Vilsmeier-Haack acylation of hexahydropyrroloindolizine., Sayah, Babak, Pelloux-Leon Nadia, Milet Anne, Pardillos-Guindet Josephine, and Vallee Yannick. , J. Org. Chem., Volume 66, Number 7, p.2522–2525, (2001)
Hydrogen abstraction from ethylbenzene by imide-N-oxyl radicals with and without O2: a DFT theoretical study., Arnaud, Roger, Milet Anne, Adamo Carlo, Einhorn Cathy, and Einhorn Jacques , J. Chem. Soc. Perkin Trans. 2, Number 12, p.1967–1972, (2002)
Hydrogen Bonding in Water Clusters: Pair and Many-Body Interactions from Symmetry-Adapted Perturbation Theory., Milet, Anne, Moszynski Robert, Wormer Paul E. S., and van der Avoird Ad. , J. Phys. Chem. A, Volume 103, Number 34, p.6811–6819, (1999)
Hydrogen-Bond Controlled π-Dimerization in Viologen-Appended Calixarenes: Revealing a Subtle Balance of Weak Interactions., Kahlfuss, Christophe, Milet Anne, Wytko Jennifer, Weiss Jean, Saint-Aman Eric, and Bucher Christophe , Org. Lett., Volume 17, Number 16, p.4058–4061, (2015)
Insight into the Reactivity of Olefins in the Pauson-Khand Reaction., de Bruin, Theodorus J. M., Milet Anne, Greene Andrew E., and Gimbert Yves , J. Org. Chem., Volume 69, Number 4, p.1075–1080, (2004)
Interfacial Water at Graphene Oxide Surface: Ordered or Disordered?, Don, Visal Subasinghe, David Rolf, Du Pu, Milet Anne, and Kumar Revati , The Journal of Physical Chemistry B, Volume 123, p.1636–1649, (2019)
Investigation of Binding-Site Homology between Mushroom and Bacterial Tyrosinases by Using Aurones as Effectors., Haudecoeur, Romain, Gouron Aurelie, Dubois Carole, Jamet Hélène, Lightbody Mark, Hardre Renaud, Milet Anne, Bergantino Elisabetta, Bubacco Luigi, Belle Catherine, et al. , ChemBioChem, Volume 15, Number 9, p.1325–1333, (2014)
Ion Pairing in HCl-Water Clusters: From Electronic Structure Investigations to Multiconfigurational Force-Field Development, Bresnahan, Caitlin G., David Rolf, Milet Anne, and Kumar Revati , The Journal of Physical Chemistry A, (2019)
Iron hydroperoxide intermediate in superoxide reductase: Protonation or dissociation first? MM dynamics and QM/MM metadynamics study., David, Rolf, Jamet Hélène, Niviere Vincent, Moreau Yohann, and Milet Anne , J. Chem. Theory Comput., Volume 13, Number 6, p.2987–3004, (2017)
Kinetic Resolution in the [2+2] Cycloaddition of Ketenes: An Experimental and Theoretical Study., Rullière, Pauline, Carret Sébastien, Milet Anne, and Poisson Jean-François , Chem. Eur. J., Volume 21, Number 10, p.3876–3881, (2015)
Lewis base promoters in the Pauson-Khand reaction: A different scenario., Perez del Valle, Carlos, Milet Anne, Gimbert Yves, and Greene Andrew E. , Angew. Chemie, Int. Ed., Volume 44, Number 35, p.5717–5719, (2005)
Long-range electronic connection in picket-fence like ferrocene-porphyrin derivatives., Devillers, Charles H., Milet Anne, Moutet Jean-Claude, Pécaut Jacques, Royal Guy, Saint-Aman Eric, and Bucher Christophe , Dalt. Trans., Volume 42, Number 4, p.1196–1209, (2013)
Mechanistic investigations of the phosphine-mediated nitrone deoxygenation reaction and its application in cyclic imine synthesis., Cividino, Pascale, Dheu-Andries Marie-Louise, Ou Jun, Milet Anne, Py Sandrine, and Toy Patrick H. , Tetrahedron Lett., Volume 50, Number 50, p.7038–7042, (2009)
Mechanistic Perspectives in the Regioselective Indole Addition to Unsymmetrical Silyloxyallyl Cations, Bresnahan, Caitlin G., Taylor-Edinbyrd Kiara A., Cleveland Alexander H., Malone Joshua A., Dange Nitin S., Milet Anne, Kumar Revati, and Kartika Rendy , The Journal of Organic Chemistry, (2019)
MESP: An efficient method to validate an ONIOM partition for the modelization of phosphine ligands commonly used in the Pauson-Khand reaction., Retegan, M, Jamet Hélène, Maji P, Gimbert Yves, Oltean M, and Milet Anne , Comput. Theor. Chem., Volume 965, Number 1, p.231–235, (2011)
The Pauson-Khand Mechanism Revisited: Origin of CO in the Final Product., Lesage, Denis, Milet Anne, Memboeuf Antony, Blu Jérôme, Greene Andrew E., Tabet Jean-Claude, and Gimbert Yves , Angew. Chem. Int. Ed., Volume 53, Number 7, p.1939–1942, (2014)
Phenols and Tertiary Amines: An Amazingly Simple Hydrogen-Bonding Organocatalytic System Promoting Ring Opening Polymerization., Thomas, Coralie, Peruch Frederic, Deffieux Alain, Milet Anne, Desvergne Jean-Pierre, and Bibal Brigitte. , Adv. Synth. Catal., Volume 353, Number 7, p.1049–1054, (2011)
Probing kojic acid binding to tyrosinase enzyme: insights from a model complex and QM/MM calculations., Bochot, Constance, Gouron Aurelie, Bubacco Luigi, Milet Anne, Philouze Christian, Reglier Marius, Serratrice Guy, Jamet Hélène, and Belle Catherine , Chem. Commun. (Cambridge, United Kingdom), Volume 50, Number 3, p.308–310, (2014)
The Reaction of Aminonitriles with Aminothiols: A Way to Thiol-Containing Peptides and Nitrogen Heterocycles in the Primitive Earth Ocean, Shalayel, Ibrahim, Coulibaly Seydou, Ly Kieu Dung, Milet Anne, and Vallee Yannick. , Life, Volume 8, Issue 4, (2018)
Reaction of nitrones with silyl ketene acetals: A DFT study., Milet, Anne, Gimbert Yves, and Greene Andrew E. , J. Comput. Chem., Volume 27, Number 2, p.157–162, (2006)
Reactivity of Pyrido[4,3,2-kl]acridines: Regioselective Formation of 6-Substituted Derivatives., Bouffier, Laurent, Demeunynck Martine, Milet Anne, and Dumy Pascal , J. Org. Chem., Volume 69, Number 23, p.8144–8147, (2004)
Redox control of molecular motions in bipyridinium appended calixarenes., Iordache, Adriana, Kannappan Ramu, Metay Estelle, Duclos Marie-Christine, Pellet-Rostaing Stephane, Lemaire Marc, Milet Anne, Saint-Aman Eric, and Bucher Christophe , Org. Biomol. Chem., Volume 11, Number 26, p.4383–4389, (2013)
Redox Control of Rotary Motions in Ferrocene-Based Elemental Ball Bearings., Iordache, Adriana, Oltean Mircea, Milet Anne, Thomas Fabrice, Baptiste Benoit, Saint-Aman Eric, and Bucher Christophe , J. Am. Chem. Soc., Volume 134, Number 5, p.2653–2671, (2012)
Reduction of Water to H2 by Diorganopalladium(II) Complexes of Tris(pyrazol-1-yl)borate: Ab-Initio Theoretical Study of the Mechanism., Milet, Anne, Dedieu Alain, and Canty Allan J. , Organometallics, Volume 16, Number 24, p.5331–5341, (1997)
Regiochemistry in the Pauson-Khand Reaction: Has a Trans Effect Been Overlooked?., Robert, Frederic, Milet Anne, Gimbert Yves, Konya Denes, and Greene Andrew E. , J. Am. Chem. Soc., Volume 123, Number 23, p.5396–5400, (2001)
Response to Comment on Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic? by J. K. Beattie, Phys. Chem. Chem. Phys., 2007, 9, DOI: 10.1039/b713702h., Vacha, Robert, Buch Victoria, Milet Anne, J Devlin Paul, and Jungwirth Pavel. , Phys. Chem. Chem. Phys., Volume 10, Number 2, p.332–333, (2008)
Reversible dimerization of viologen radicals covalently linked to a calixarene platform: Experimental and theoretical aspects., Kahlfuss, Christophe, Metay Estelle, Duclos Marie-Christine, Lemaire Marc, Oltean Mircea, Milet Anne, Saint-Aman Eric, and Bucher Christophe , Comptes Rendus Chim., Volume 17, Number 6, p.505–511, (2014)

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