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Publications

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Journal Article
σ-Bond Metathesis Reactions Involving Palladium(II) Hydride and Methyl Complexes: A Theoretical Assessment.}, Milet, Anne, Dedieu Alain, Kapteijn Gerard, and van Koten G , Inorg. Chem., Volume 36, Number 15, p.3223–3231, (1997)
Ynol Ethers from Dichloroenol Ethers: Mechanistic Elucidation Through 35Cl Labeling., Darses, Benjamin, Milet Anne, Philouze Christian, Greene Andrew E., and Poisson Jean-François , Org. Lett., Volume 10, Number 20, p.4445–4447, (2008)
A way to thioacetate esters compatible with non-oxidative prebiotic conditions, Leqraa, Naoual, Nicolet Yvain, Milet Anne, and Vallee Yannick. , Scientific Reports, Volume 10, p.14488, (2020)
Water surface is acidic., Buch, Victoria, Milet Anne, Vacha Robert, Jungwirth Pavel, and J Devlin Paul. , Proc. Natl. Acad. Sci. U. S. A., Volume 104, Number 18, p.7342–7347, (2007)
Was methionine the molecular trigger of life on early earth?., Vallee, Yannick., Milet Anne, and Rao K V. Raghaven , Phosphorus, Sulfur Silicon Relat. Elem., Volume 191, Number 2, p.329–332, (2016)
Viologen-based redox-switchable anion-binding receptors., Kannappan, Ramu, Bucher Christophe, Saint-Aman Eric, Moutet Jean-Claude, Milet Anne, Oltean Mircea, Metay Estelle, Pellet-Rostaing Stephane, Lemaire Marc, and Chaix Carole. , New J. Chem., Volume 34, Number 7, p.1373–1386, (2010)
Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate., Michel, Carine, Laio Alessandro, and Milet Anne , J. Chem. Theory Comput., Volume 5, Number 9, p.2193–2196, (2009)
Theoretical Study, Synthesis, and Reactivity of Five-Membered-Ring Acyl Sulfonium Cations., Rao, K V. Raghaven, Caiveau Nicolas, David Rolf, Shalayel Ibrahim, Milet Anne, and Vallee Yannick. , Eur. J. Org. Chem., Volume 2015, Number 28, p.6125–6129, (2015)
Theoretical Study of the Regiochemistry-Determining Step of the Pauson-Khand Reaction., de Bruin, Theodorus J. M., Milet Anne, Robert Frederic, Gimbert Yves, and Greene Andrew E. , J. Am. Chem. Soc., Volume 123, Number 29, p.7184–7185, (2001)
Theoretical study of the hydrogen chloride trihydrate., Struniewicz, Cezary, Milet Anne, Sadlej Joanna, and Moszynski Robert. , Int. J. Quantum Chem., Volume 90, Number 3, p.1151–1162, (2002)
Theoretical Study of the Addition of Hydrogen Cyanide to Methanimine in the Gas Phase and in Aqueous Solution., Arnaud, Roger, Adamo Carlo, Cossi Maurizio, Milet Anne, Vallee Yannick., and Barone Vincenzo. , J. Am. Chem. Soc., Volume 122, Number 2, p.324–330, (2000)
Synthesis of N-acridinyl-N'-alkylguanidines: Dramatic influence of amine to guanidine replacement on the physicochemical properties., Zeghida, Walid, Debray Julien, Michel Carine, Milet Anne, Dumy Pascal, and Demeunynck Martine , Bioorg. Med. Chem. Lett., Volume 18, Number 17, p.4779–4782, (2008)
Synthesis and Theoretical Studies of a Diorganohydridoplatinum(IV) Complex, PtHMe2\(pz)3BH-N,N',N''\} ([(pz)3BH]- = Tris(pyrazol-1-yl)borate).}, Canty, Allan J., Dedieu Alain, Jin Hong, Milet Anne, and Richmond Matthew K. , Organometallics, Volume 15, Number 12, p.2845–2847, (1996)
Structural, kinetic, and theoretical studies on models of the zinc-containing phosphodiesterase active center: medium-dependent reaction mechanisms., Selmeczi, Katalin, Michel Carine, Milet Anne, Gautier-Luneau Isabelle, Philouze Christian, Pierre Jean-Louis, Schnieders David, Rompel Annette, and Belle Catherine , Chem. - A Eur. J., Volume 13, Number 32, p.9093–9106, (2007)
Silver versus gold catalysis in tandem reactions of carbonyl functions onto alkynes: a versatile access to furoquinoline and pyranoquinoline cores., Godet, Thomas, Vaxelaire Carine, Michel Carine, Milet Anne, and Belmont Philippe. , Chem. - A Eur. J., Volume 13, Number 19, p.5632–5641, S5632/1–S5632/46, (2007)
Role of cancellation of errors in ab initio calculations: Structure and energetics of the OH- (H2O) system and electric dipole properties of the subsystems. [Erratum to document cited in CA138:45026]., Weck, Gaetan, Milet Anne, Moszynski Robert, and Kochanski Elise. , J. Phys. Chem. A, Volume 107, Number 19, p.4008, (2003)
Role of Cancellation of Errors in Ab Initio Calculations: Structure and Energetics of the OH- (H2O) System and Electric Dipole Properties of the Subsystems., Weck, Gaetan, Milet Anne, Moszynski Robert, and Kochanski Elise. , J. Phys. Chem. A, Volume 106, Number 50, p.12084–12094, (2002)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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 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)
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)
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)
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)
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)
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)
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)
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)

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