Anne MILET

Documents

Publications

	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⟩ Journal articles hal-04708471v1
	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⟩ Journal articles hal-04530347v1
	UNDERSTANDING GOLD‐ALKYNE ACTIVATION FROM BOND DISSOCIATION ENERGIES OF GOLD‐ALKYNE COMPLEXES David Gatineau , Denis Lesage , Rodolphe Gueret , Samuel Danladi Mador , Anne Milet European Journal of Organic Chemistry, 2024, ⟨10.1002/ejoc.202400340⟩ Journal articles hal-04648615v1
	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⟩ Journal articles hal-03597855v1
	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⟩ Journal articles hal-03692230v1
	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⟩ Journal articles 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⟩ Journal articles hal-02294014v1
	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⟩ Journal articles hal-01889096v1
	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⟩ Journal articles hal-01929877v1
	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⟩ Journal articles hal-01688807v1
	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⟩ Journal articles hal-01540501v1
	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⟩ Journal articles hal-03146746v1
	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⟩ Journal articles hal-01651424v1
	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⟩ Journal articles hal-01651091v1
	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⟩ Journal articles hal-01234128v1
	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⟩ Journal articles hal-01651027v1
	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⟩ Journal articles hal-01651428v1
	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⟩ Journal articles 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⟩ Journal articles hal-01652401v1
	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⟩ Journal articles hal-01652174v1
	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⟩ Journal articles hal-01529572v1
	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⟩ Journal articles hal-01652214v1
	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⟩ Journal articles hal-01368968v1
	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⟩ Journal articles hal-01652830v1
	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⟩ Journal articles 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⟩ Journal articles hal-00919286v1
	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⟩ Journal articles 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⟩ Journal articles 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⟩ Journal articles hal-00947127v1
	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⟩ Journal articles hal-01658032v1
	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⟩ Journal articles hal-01662779v1
	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⟩ Journal articles hal-01657990v1
	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⟩ Journal articles hal-01658984v1
	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⟩ Journal articles hal-01658997v1
	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⟩ Journal articles 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⟩ Journal articles hal-01658972v1
	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⟩ Journal articles hal-01900191v1
	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⟩ Journal articles hal-01900192v1
	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⟩ Journal articles hal-02477037v1
	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⟩ Journal articles hal-00352480v1
	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⟩ Journal articles hal-00352500v1
	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⟩ Journal articles hal-00942240v1
	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 Journal articles hal-00172456v1
	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⟩ Journal articles hal-01121405v1
	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 Journal articles 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⟩ Journal articles hal-00172453v1
	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 Journal articles hal-00171124v1
	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 Journal articles hal-00159603v1
	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⟩ Journal articles hal-01900190v1
	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⟩ Journal articles 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 Journal articles 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 Journal articles 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 Journal articles hal-00006407v1

	Bond dissociation energies of carbonyl gold complexes: a new descriptor of ligand effects in gold( i ) complexes? David Gatineau , Denis Lesage , Hervé Clavier , Héloïse Dossmann , Chen Chan Photography. France. 2018 Image hal-02530957v1

	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 Conference papers hal-04440667v1

Anne MILET

Publications

From Graphene Oxide to Graphene: Changes in Interfacial Water Structure and Reactivity Using Deep Neural Network Force Fields

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

UNDERSTANDING GOLD‐ALKYNE ACTIVATION FROM BOND DISSOCIATION ENERGIES OF GOLD‐ALKYNE COMPLEXES

A bio-inspired heterodinuclear hydrogenase CoFe complex

Crossing of the Cystic Barriers of Toxoplasma gondii by the Fluorescent Coumarin Tetra-Cyclopeptide

A way to thioacetate esters compatible with non-oxidative prebiotic conditions

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

Bond Dissociation Energies of Carbonyl Gold Complexes: a New Descriptor of Ligand Effects in Gold(I) Complexes?

The Reaction of Aminonitriles with Aminothiols: A Way to Thiol-Containing Peptides and Nitrogen Heterocycles in the Primitive Earth Ocean

At the very beginning of life on Earth: the thiol-rich peptide (TRP) world hypothesis

Iron Hydroperoxide Intermediate in Superoxide Reductase: Protonation or Dissociation First? MM Dynamics and QM/MM Metadynamics Study.

Experimental Bond Dissociation Energies of Benzylpyridinium Thermometer Ions determined by Threshold-CID and RRKM modeling

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

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

Hydrogen-Bond Controlled π-Dimerization in Viologen-Appended Calixarenes: Revealing a Subtle Balance of Weak Interactions

Experimental and Computational Insights into Carbon Dioxide Fixation by RZnOH Species

Was methionine the molecular trigger of life on early earth?

Probing kojic acid binding to tyrosinase enzyme: insights from a model complex and QM/MM calculations

Reversible dimerization of viologen radicals covalently linked to a calixarene platform: Experimental and theoretical aspects

Conformational Flexibility of Human Casein Kinase Catalytic Subunit Explored by Metadynamics

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

Investigation of Binding-Site Homology between Mushroom and Bacterial Tyrosinases by Using Aurones as Effectors

α-Halogenoacetanilides as hydrogen-bonding organocatalysts that activate carbonyl bonds: fluorine versus chlorine and bromine

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

CFD modeling of the high-temperature HVPE growth of aluminum nitride layers on c-plane sapphire: from theoretical chemistry to process evaluation

Redox control of molecular motions in bipyridinium appended calixarenes.

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

MESP: An efficient method to validate an ONIOM partition for the modelization of phosphine ligands commonly used in the Pauson–Khand reaction

Phenols and Tertiary Amines: An Amazingly Simple Hydrogen-Bonding Organocatalytic System Promoting Ring Opening Polymerization

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

Viologen-based redox-switchable anion-binding receptors

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

Gas-Phase Study of Phenylacetylene and Norbornadiene on a Palladium(II) Phosphinous Acid Complex: Importance of the Order of Introduction of the Organic Partners

Mechanistic investigations of the phosphine-mediated nitrone deoxygenation reaction and its application in cyclic imine synthesis

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

Exploring the Binding of Inhibitors Derived from Tetrabromobenzimidazole to the CK2 Protein Using a QM/MM-PB/SA Approach

Free energy calculation of the effects of the fluorinated phosphorus ligands on the C–H and C–C reductive elimination from Pt(IV)

Synthesis of N-acridinyl-N′-alkylguanidines: Dramatic influence of amine to guanidine replacement on the physicochemical properties

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

A DFT study of 1,3-dipolar cycloaddition of cyclic nitrones to unsaturated lactones. Part II

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

Structural, Kinetic and Theoretical Studies on modeling Zn-containing phosphodiesterase Active Center: medium-dependent Reaction Mechanisms

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

Silver versus Gold Catalysis in Tandem Reactions of Carbonyl Functions onto Alkynes: A Versatile Access to Furoquinoline and Pyranoquinoline Cores

Autoionization at the surface of neat water : is the top layer pH neutral , basic , or acidic?

Theoretical study of the cyclization of carbonyl groups on unactivated alkynyl-quinolines in the gas phase and in methanol solution

Water surface is acidic.

Theoretical study of the cyclization of carbonyl groups on unactivated alkynyl-quinolines in the gas phase and in methanol solution

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

First C–C bond formation in the Pauson–Khand reaction: Influence of carbon–carbon triple bond polarization on regiochemistry

Pyrenyldiazomethane, a versatile reagent for nucleotides phosphate alkylation.

Reactivity of Pyrido[4 , 3 , 2-kl]acridines : Regioselective Formation of 6-Substituted Derivatives.

Nitriles and hydrogen on a nickel catalyst: theoretical evidence of a process competing with the total hydrogenation reaction

Bond dissociation energies of carbonyl gold complexes: a new descriptor of ligand effects in gold( i ) complexes?

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