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Home page > LPCNO > Groups > Physical and Chemical Modelization > Publications

Modélisation Physique et Chimique : Publications Team

Publications by type / year

Liste des publications / Publications List

Année / Year 2017

Selectivity shifts in hydrogenation of cinnamaldehyde on electron-deficient ruthenium nanoparticles
Leng, Faqiang ; Gerber, Iann C. ; Axet, Maria Rosa ; Serp, Philippe
Comptes Rendus Chimie, In Press

Atomically inspired k . p approach and valley Zeeman effect in transition metal dichalcogenide monolayers
Rybkovskiy, D. V. ; Gerber, I. C. ; Durnev, M. V
PHYSICAL REVIEW B, Volume : 95, Issue : 15, Article Number : 155406, DOI : 10.1103/PhysRevB.95.155406

Hexakis [60]Fullerene Adduct-Mediated Covalent Assembly of Ruthenium Nanoparticles and Their Catalytic Properties
Leng, Faqiang ; Gerber, Iann C. ; Lecante, Pierre ; Bentaleb, Ahmed ; Munoz, Antonio ; Illescas, Beatriz M. ; Martin, Nazario ; Melinte, Georgian ; Ersen, Ovidiu ; Martinez, Herve ; Axet, M. Rosa ; Serp, Philippe
CHEMISTRY-A EUROPEAN JOURNAL, Volume : 23, Issue : 54, Pages : 13379-13386, DOI : 10.1002/chem.201701043

Synthesis and Reactivity of a Scandium Terminal Hydride : H-2 Activation by a Scandium Terminal Imido Complex
Han, Xianghao ; Xiang, Li ; Lamsfus, Carlos A. ; Mao, Weiqing ; Lu, Erli ; Maron, Laurent ; Leng, Xuebing ; Chen, Yaofeng
CHEMISTRY-A EUROPEAN JOURNAL, Volume : 23, Issue : 59, Pages : 14728-14732, DOI : 10.1002/chem.201703905

Accessing Stable Magnesium Acyl Compounds : Reductive Cleavage of Esters by Magnesium(I) Dimers
Boutland, Aaron J. ; Lamsfus, Carlos A. ; Maitland, Brant ; Maron, Laurent ; Stasch, Andreas ; Jones, Cameron
CHEMISTRY-A EUROPEAN JOURNAL, Volume : 23, Issue : 56, Pages : 14049-14055, DOI : 10.1002/chem.201703061

SO2 and SO3 reactions with [(C5Me5)(2)Sm-O-Sm (C5Me5)(2)] : a DFT investigation and comparison with CO2 reactivity
Louyriac, Elisa ; Roesky, Peter W. ; Maron, Lauren
DALTON TRANSACTIONS, Volume : 46, Issue : 24, Pages : 7660-7663, DOI : 10.1039/c7dt01703k

Metathesis of a U-V imido complex : a route to a terminal U-V sulfide
Kelly, Rory P. ; Falcone, Marta ; Lamsfus, Carlos Alvarez ; Scopelliti, Rosario ; Maron, Laurent ; Meyer, Karsten ; Mazzanti, Marinella
CHEMICAL SCIENCE, Volume : 8, Issue : 8, Pages : 5319-5328, DOI : 10.1039/c7sc01111c

Gold(I)-Catalysed Asymmetric Hydroamination of Alkenes : A Silver- and Solvent-Dependent Enantiodivergent Reaction
Abadie, Marc-Antoine ; Trivelli, Xavier ; Medina, Florian ; Duhal, Nathalie ; Kouach, Mostafa ; Linden, Bernhard ; Genin, Eric ; Vandewalle, Maxence ; Capet, Frederic ; Roussel, Pascal ; Del Rosal, Iker ; Maron, Laurent ; Agbossou-Niedercorn, Francine ; Michon, Christophe
CHEMICAL SCIENCE, Volume : 8, Issue : 8, Pages : 5319-5328, DOI : 10.1039/c7sc01111c

Incipient class II mixed valency in a plutonium solid-state compound
Cary, Samantha K. ; Galley, Shane S. ; Marsh, Matthew L. ; Hobart, David L. ; Baumbach, Ryan E. ; Cross, Justin N. ; Stritzinger, Jared T. ; Polinski, Matthew J. ; Maron, Laurent ; Albrecht-Schmitt, Thomas E.
NATURE CHEMISTRY, Volume : 9, Issue : 9, Pages : 856-861, DOI : 10.1038/NCHEM.2777

Substitution Effects in Highly Syndioselective Styrene Polymerization Catalysts Based on Single-Component Allyl ansa-Lanthanidocenes : An Experimental and Theoretical Study
Laur, Eva ; Louyriac, Elisa ; Dorcet, Vincent ; Welle, Alexandre ; Vantomme, Aurelien ; Miserque, Olivier ; Brusson, Jean-Michel ; Maron, Laurent ; Carpentier, Jean-Francois ; Kirillov, Evgueni
MACROMOLECULES, Volume : 50, Issue : 17, Pages : 6539-6551, DOI : 10.1021/acs.macromol.7b00853

Calcium Hydride Cation [CaH](+) Stabilized by an NNNN-type Macrocyclic Ligand : A Selective Catalyst for Olefin Hydrogenation
Schuhknecht, Danny ; Lhotzky, Carolin ; Spaniol, Thomas P. ; Maron, Laurent ; Okuda, Jun
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Volume : 56, Issue : 40, Pages : 12367-12371

Electronic Structure and Properties of Berkelium Iodates
Silver, Mark A. ; Cary, Samantha K. ; Garza, Alejandro J. ; Baumbach, Ryan E. ; Arico, Alexandra A. ; Galmin, Gregory A. ; Chen, Kuan-Wen ; Johnson, Jason A. ; Wang, Jamie C. ; Clark, Ronald J. ; Chemey, Alexander ; Eaton, Teresa M. ; Marsh, Matthew L. ; Seidler, Kevin ; Galley, Shane S. ; van de Burgt, Lambertus ; Gray, Ashley L. ; Hobart, David E. ; Hanson, Kenneth ; Van Cleve, Shelley M. ; Gendron, Frederic ; Autschbach, Jochen ; Scuseria, Gustavo E. ; Maron, Laurent ; Speldrich, Manfred ; Kogerler, Paul ; Celis-Barros, Cristian ; Paez-Hernandez, Dayan ; Arratia-Perez, Ramiro ; Ruf, Michael ; Albrecht-Schmitt, Thomas E.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Volume : 139, Issue : 38, Pages : 13361-13375

Formation of Methane versus Benzene in the Reactions of (C5Me5)(2)Th(CH3)(2) with [CH3PPh3]X (X=Cl, Br, I) Yielding Thorium-Carbene or Thorium-Ylide Complexes
Rungthanaphatsophon, Pokpong ; Bathelier, Adrien ; Castro, Ludovic ; Behrle, Andrew C. ; Barnes, Charles L. ; Maron, Laurent ; Walensky, Justin R
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Volume : 56, Issue : 42, Pages : 12925-12929, DOI : 10.1002/anie.201706496

Surface-engineering of ultrathin gold nanowires : tailored self-assembly and enhanced stability
El Said Nouh, Edwin Baquero, Lise-Marie Lacroix, Fabien Delpech, Romuald Poteau, Guillaume Viau
Langmuir, 2017, 33(22), 5456-5463.

Polymorphism of Two-Dimensional Halogen Bonded Supramolecular Networks on a Graphene/Iridium(111) Surface
Sicot, Muriel ; Tristant, Damien ; Gerber, Iann C. ; Kierren, Bertrand ; Cherioux, Frederic ; Fagot-Revurat, Yannick ; Moreau, Luc ; Granet, Julien ; Malterre, Daniel
JOURNAL OF PHYSICAL CHEMISTRY C, 121, 2201-2210 (2017)

Chemical tuning of Coulomb blockade at room-temperature in ultra-small platinum nanoparticle self-assemblies
Tricard, Simon ; Said-Aizpuru, Olivier ; Bouzouita, Donia ; Usmani, Suhail ; Gillet, Angelique ; Tasse, Marine ; Poteau, Romuald ; Viau, Guillaume ; Demont, Phillipe ; Carrey, Julian ; Chaudret, Bruno
MATERIALS HORIZONS, 4, 487-492 (2017)

Hydrodeoxygenation of isocyanates : snapshots of a magnesium-mediated C=O bond cleavage
Yang, Yan ; Anker, Mathew D. ; Fang, Jian ; Mahon, Mary F. ; Maron, Laurent ; Weetman, Catherine ; Hill, Michael S.
CHEMICAL SCIENCE, 8, 3529-3537 (2017)

Reactivity studies on [Cp ’ Fe(mu-I)](2) : nitrido-, sulfido- and diselenide iron complexes derived from pseudohalide activation
Reiners, Matthias ; Maekawa, Miyuki ; Daniliuc, Constantin G. ; Freytag, Matthias ; Jones, Peter G. ; White, Peter S. ; Hohenberger, Johannes ; Sutter, Joerg ; Meyer, Karsten ; Maron, Laurent ; Walter, Marc D.
CHEMICAL SCIENCE, 8, 4108-4122 (2017)

A Structurally Characterized Organometallic Plutonium(IV) Complex
Apostolidis, Christos ; Walter, Olaf ; Vogt, Jochen ; Liebing, Phil ; Maron, Laurent ; Edelmann, Frank T.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 56, 5066-5070 (2017)

Samarium-Catalyzed Diastereoselective Double Addition of Phenylphosphine to Imines and Mechanistic Studies by DFT Calculations
Li, Jianfeng ; Lamsfus, Carlos Alvarez ; Song, Changhong ; Liu, Jinxi ; Fan, Guilan ; Maron, Laurent ; Cui, Chunming
CHEMCATCHEM, 9, 1368-1372 (2017)

Reactions of Neutral Cobalt(II) Complexes of a Dianionic Tetrapodal Pentadentate Ligand : Cobalt(III) Amides from Imido Radicals
Nurdin, Lucie ; Spasyuk, Denis M. ; Piers, Warren E. ; Maron, Laurent
INORGANIC CHEMISTRY, 56, 4157-4168 (2017)

Valorization of CO2 : Preparation of 2-Oxazolidinones by Metal-Ligand Cooperative Catalysis with SCS lndenediide Pd Complexes
Brunel, Paul ; Monot, Julien ; Kefalidis, Christos E. ; Maron, Laurent ; Martin-Vaca, Blanca ; Bourissou, Didier
ACS CATALYSIS, 7, 2652-2660 (2017)

Aqueous Solvation of SmI2 : A Born-Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach
Ramirez-Solis, A. ; Amaro-Estrada, J. I. ; Hernandez-Cobos, J. ; Maron, L (Maron, L.
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 2293-2297 (2017)

Molecular and Electronic Structures of Eight-Coordinate Uranium Bipyridine Complexes : A Rare Example of a Bipy(2-) Ligand Coordinated to a U4+ Ion
Rosenzweig, Michael W. ; Heinemann, Frank W. ; Maron, Laurent ; Meyer, Karsten
INORGANIC CHEMISTRY, 56, 2792-2800 (2017)

Efficient Reduction of Carbon Dioxide to Methanol Equivalents Catalyzed by Two-Coordinate Amido-Germanium(II) and -Tin(II) Hydride Complexes
Hadlington, Terrance J. ; Kefalidis, Christos E. ; Maron, Laurent ; Jones, Cameron
ACS CATALYSIS, 7, 1853-1859 (2017)

Zwitterionic amidinates as effective ligands for platinum nanoparticle hydrogenation catalysts
Martinez-Prieto, L.-M. ; Cano, I. ; Marquez, A. ; Baquero, E. A. ; Tricard, S. ; Cusinato, L. ; del Rosal, I. ; Poteau, R. ; Coppel, Y. ; Philippot, K. ; Chaudret, B. ; Campora, J. ; van Leeuwen, P. W. N. M.
CHEMICAL SCIENCE, 8, 2931-2941 (2017)

Mechanistic Aspects of the Polymerization of Lactide Using a Highly Efficient Aluminum(III) Catalytic System
Robert, Carine ; Schmid, Thibault E. ; Richard, Vincent ; Haquette, Pierre ; Raman, Sumesh K. ; Rager, Marie-Noelle ; Gauvin, Regis M. ; Morin, Yohann ; Trivelli, Xavier ; Guerineau, Vincent ; del Rosal, Iker ; Maron, Laurent ; Thomas, Christophe M.
J. Am. Chem. Soc., 139, 6217-6225 (2017)

Shape, electronic structure and steric effects of organometallic nanocatalysts : relevant tools to improve the synergy between theory and experiment
Cusinato, Lucy ; del Rosal, Iker ; Poteau, Romuald
DALTON TRANSACTIONS, 2, 378 - 395 (2017)

Inner-sphere vs. outer-sphere reduction of uranyl supported by a redox-active, donor-expanded dipyrrin
Pankhurst, James R. ; Bell, Nicola L. ; Zegke, Markus ; Platts, Lucy N. ; Lamfsus, Carlos Alvarez ; Maron, Laurent ; Natrajan, Louise S. ; Sproules, Stephen ; Arnold, Polly L. ; Love, Jason B.
CHEMICAL SCIENCE, 1, 108 - 116 (2017)

Année / Year 2016

Acid Activation in Phenyliodine Dicarboxylates : Direct Observation, Structures, and Implications
Izquierdo, Susana ; Essafi, Stephanie ; del Rosal, Iker ; Vidossich, Pietro ; Pleixats, Roser ; Vallribera, Adelina ; Ujaque, Gregori ; Lledos, Agusti ; Shafir, Alexandr
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 39, 12747 - 12750 (2016)

Synthesis and structure of ruthenium-fullerides
Leng, F. ; Gerber, I. C. ; Lecante, P. ; Bacsa, W. ; Miller, J. ; Gallagher, J. R. ; Moldovan, S. ; Girleanu, M. ; Axet, M. R. ; Serp, P.
RSC ADVANCES, 73, 69135 - 69148 (2016)

Enlightening the ultrahigh electrical conductivities of doped double-wall carbon nanotube fibers by Raman spectroscopy and first-principles calculations
Tristant, Damien ; Zubair, Ahmed ; Puech, Pascal ; Neumayer, Frederic ; Moyano, Sebastien ; Headrick, Robert J. ; Tsentalovich, Dmitri E. ; Young, Colin C. ; Gerber, Iann C. ; Pasquali, Matteo ; Kono, Junichiro Leotin, Jean
NANOSCALE, 47, 19668 - 19676 (2016)

Controlled and Chemoselective Hydrogenation of Nitrobenzene over Ru@C-60 Catalysts
Leng, Faqiang ; Gerber, Iann C. ; Lecante, Pierre ; Moldovan, Simona ; Girleanu, Maria ; Axet, M. Rosa ; Serp, Philippe
ACS CATALYSIS, 9, 6018 - 6024 (2016)

Theoretical characterization of the surface composition of ruthenium nanoparticles in equilibrium with syngas
Cusinato, Lucy ; Martinez-Prieto, Luis M. ; Chaudret, Bruno ; del Rosal, Iker ; Poteau, Romuald
NANOSCALE, 21, 10974 - 10992 (2016)

Accessing Realistic Models for the WO3-SiO2 Industrial Catalyst through the Design of Organometallic Precursors
Bouhoute, Y. ; Grekov, D. ; Szeto, K. C. ; Merle, N. ; De Mallmann, A. ; Lefebvre, F. ; Raffa, G. ; Del Rosal, I. ; Maron, L. ; Gauvin, R. M. ; Delevoye, L. ; Taoufik, M.
ACS CATALYSIS, 1, 1 - 18 (2016)

A case study of proton shuttling in palladium catalysis
Monot, Julien ; Brunel, Paul ; Kefalidis, Christos E. ; Espinosa-Jalapa, Noel Angel ; Maron, Laurent ; Martin-Vaca, Blanca ; Bourissou, Didier
CHEMICAL SCIENCE, 3, 2179 - 2187 (2016)

The role of H2O in the electron transfer-activation of substrates using SmI2 : insights from DFT
Zhao, Xuefei ; Perrin, Lionel ; Procter, David J. ; Maron, Laurent
DALTON TRANSACTIONS, 9, 3706 - 3710 (2016)

New perspectives in organolanthanide chemistry from redox to bond metathesis : insights from theory
Kefalidis, Christos E. ; Castro, Ludovic ; Perrin, Lionel ; Del Rosal, Iker ; Maron, Laurent
CHEMICAL SOCIETY REVIEWS ; 9 ; 2516 - 2543 (2016)

Versatile coordination of a reactive P,N-ligand toward boron, aluminum and gallium and interconversion reactivity
Devillard, M. ; Lamsfus, C. Alvarez ; Vreeken, V. ; Maron, L. ; van der Vlugt, J. I.
DALTON TRANSACTIONS, 27, 10989 - 10998 (2016)

Facile hydrogen atom transfer to iron(III) imido radical complexes supported by a dianionic pentadentate ligand
Spasyuk, Denis M. ; Carpenter, Stephanie H. ; Kefalidis, Christos E. ; Piers, Warren E. ; Neidig, Michael L. ; Maron, Laurent
CHEMICAL SCIENCE, 9, 5939 - 5944 (2016)

Uranium(IV) terminal hydrosulfido and sulfido complexes : insights into the nature of the uranium-sulfur bond
Rosenzweig, Michael W. ; Scheurer, Andreas ; Lamsfus, Carlos A. ; Heinemann, Frank W. ; Maron, Laurent ; Andrez, Julie ; Mazzanti, Marinella ; Meyer, Karsten
CHEMICAL SCIENCE, 9, 5857 - 5866 (2016)

Synthesis and reactivity of a terminal uranium(IV) sulfide supported by siloxide ligands
Andrez, Julie ; Pecaut, Jacques ; Scopelliti, Rosario ; Kefalidis, Christos E. ; Maron, Laurent ; Rosenzweig, Michael W. ; Meyere, Karsten ; Mazzanti, Marinella
CHEMICAL SCIENCE, 9, 5846 - 5856 (2016)

Reductive disproportionation of nitric oxide mediated by low-valent uranium
Hoerger, Christopher J. ; La Pierre, Henry S. ; Maron, Laurent ; Scheurer, Andreas ; Heinemann, Frank W. ; Meyer, Karsten
CHEMICAL COMMUNICATIONS, 72, 10854 - 10857 (2016)

Two-coordinate terminal zinc hydride complexes : synthesis, structure and preliminary reactivity studies
Dawkins, Michael J. C. ; Middleton, Ewart ; Kefalidis, Christos E. ; Dange, Deepak ; Juckel, Martin M. ; Maron, Laurent ; Jones, Cameron
CHEMICAL COMMUNICATIONS, 69, 10490 - 10492 (2016)

Mechanistic insights from theory on the reduction of CO2, N2O, and SO2 molecules using tripodal diimine-enolate substituted magnesium(I) dimers
Kefalidis, Christos E. ; Jones, Cameron ; Maron, Laurent
DALTON TRANSACTIONS, 37, 14789 - 14800 (2016)

Activation of SO2 by [Zn(Cp*)(2)] and [(Cp*)Zn-I-Zn-I(Cp*)]
Kelly, Rory P. ; Kazeminejad, Neda ; Lamsfus, Carlos A. ; Maron, Laurent ; Roesky, Peter W.
CHEMICAL COMMUNICATIONS, 89, 13090 - 13093 (2016)

Modification of silica-supported tungsten neosilyl oxo precatalysts : impact of substituted phenol on activity and stability in olefin metathesis
Bouhoute, Y. ; Del Rosal, I. ; Szeto, K. C. ; Merle, N. ; Grekov, D. ; De Mallmann, A. ; Le Roux, E. ; Delevoye, L. ; Gauvin, R. M. ; Maron, L. ; Taoufik, M.
CATALYSIS SCIENCE & TECHNOLOGY, 24, 8532 - 8539 (2016)

Non-Pincer-Type Mononuclear Scandium Alkylidene Complexes : Synthesis, Bonding, and Reactivity
Wang, Chen ; Zhou, Jiliang ; Zhao, Xuefei ; Maron, Laurent ; Leng, Xuebing ; Chen, Yaofeng
CHEMISTRY-A EUROPEAN JOURNAL, 4, 1258 - 1261 (2016)

Activation of Heteroallenes COxS2-x (x=0-2) : Experimental and Theoretical Evidence of the Synthetic Versatility of a Bulky Guanidinato Sm-II Complex
Castro, Ludovic ; Mills, David P. ; Jones, Cameron ; Maron, Laurent
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 6, 792 - 796 (2016)

Actinide-Catalyzed Intermolecular Addition of Alcohols to Carbodiimides
Batrice, Rami J. ; Kefalidis, Christos E. ; Maron, Laurent ; Eisen, Moris S.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 7, 2114 - 2117 (2016)

The Nature of Secondary Interactions at Electrophilic Metal Sites of Molecular and Silica-Supported Organolutetium Complexes from Solid-State NMR Spectroscopy
Conley, Matthew P. ; Lapadula, Giuseppe ; Sanders, Kevin ; Gajan, David ; Lesage, Anne ; del Rosal, Iker ; Maron, Laurent ; Lukens, Wayne W. ; Coperet, Christophe ; Andersen, Richard A.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 11, 3831 - 3843 (2016)

Insights into the Cascade Reaction of CO and Heteroallenes Mediated by Dinitrogen Hafnocene Complexes : The Indirect Effect of Nitride’s Nucleophilicity
Kefalidis, Christos E. ; Maron, Laurent
CHEMISTRY-A EUROPEAN JOURNAL, 14, 4743 - 4747 (2016)

Molecular Calcium Hydride : Dicalcium Trihydride Cation Stabilized by a Neutral NNNN-Type Macrocyclic Ligand
Leich, Valeri ; Spaniol, Thomas P. ; Maron, Laurent ; Okuda, Jun
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 15, 4794 - 4797 (2016)

Silica-Supported Tungsten Neosilyl Oxo Precatalysts : Impact of the Podality on Activity and Stability in Olefin Metathesis
Grekov, D. ; Bouhoute, Y. ; Szeto, K. C. ; Merle, N. ; De Mallmann, A. ; Lefebvre, F. ; Lucas, C. ; Del Rosa, I. ; Maron, L. ; Gauvin, R. M. ; Delevoye, L. ; Taoufik, M.
ORGANOMETALLICS, 13, 2188 - 2196 (2016)

Yb(II) Triple-Decker Complex with the mu-Bridging Naphthalene Dianion [(CpYb)-Yb-Bn5(DME)](2)(mu-eta(4):eta(4)-C10H8). Oxidative Substitution of [C10H8](2-) by 1,4-Diphenylbuta-1,3-diene and P-4 and Protonolysis of the Yb-C10H8 Bond by PhPH2
Selikhov, Alexander N. ; Mahrova, Tatyana V. ; Cherkasov, Anton V. ; Fukin, Georp K. ; Kirillov, Evgueni ; Lamsfus, Carlos Alvarez ; Maron, Laurent ; Trifonov, Alexander A.
ORGANOMETALLICS, 14, 2401 - 2409 (2016)

Two-Coordinate Magnesium(I) Dimers Stabilized by Super Bulky Amido Ligands
Boutland, Aaron J. ; Dange, Deepak ; Stasch, Andreas ; Maron, Laurent ; Jones, Cameron
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 32, 9239 - 9243 (2016)

Characterization of berkelium(III) dipicolinate and borate compounds in solution and the solid state
Silver, Mark A. ; Cary, Samantha K. ; Johnson, Jason A. ; Baumbach, Ryan E. ; Arico, Alexandra A. ; Luckey, Morgan ; Urban, Matthew ; Wang, Jamie C. ; Polinski, Matthew J. ; Chemey, Alexander ; Liu, Guokui ; Chen, Kuan-Wen ; Van Cleve, Shelley M. ; Marsh, Matthew L. ; Eaton, Teresa M. ; de Burgt, Lambertus J. van ; Gray, Ashley L. ; Hobart, David E. ; Hanson, Kenneth ; Maron, Laurent ; Gendron, Frederic ; Autschbach, Jochen ; Speldrich, Manfred ; Koegerler, Paul ; Yang, Ping ; Braley, Jenifer ; Albrecht-Schmitt, Thomas E.
SCIENCE, 6302, 888 (2016)

A New Supporting Ligand in Actinide Chemistry Leads to Reactive Bis(NHC)borate-Supported Thorium Complexes
Garner, Mary E. ; Hohloch, Stephan ; Maron, Laurent ; Arnold, John
ORGANOMETALLICS, 17, 2915 - 2922 (2016)

Facile CO Cleavage by a Multimetallic CsU2 Nitride Complex
Falcone, Marta ; Kefalidis, Christos E. ; Scopelliti, Rosario ; Maron, Laurent ; Mazzanti, Marinella
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 40, 12290 - 12294 (2016)

Carbon-Nitrogen Bond Cleavage by a Thorium-NHC-bpy Complex
Garner, Mary E. ; Hohloch, Stephan ; Maron, Laurent ; Arnold, John
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 44, 13789 - 13792 (2016)

Effects of the Grafting of Lanthanum Complexes on a Silica Surface on the Reactivity : Influence on Ethylene, Propylene, and 1,3-Butadiene Homopolymerization
Del Rosal, Iker ; Yahia, Ahmed ; Maron, Laurent
INORGANIC CHEMISTRY, 20, 10024 - 10033 (2016)

O-17 MAS NMR studies of oxo-based olefin metathesis catalysts : a critical assessment of signal enhancement methods
Grekov, D. ; Bouhoute, Y. ; Del Rosal, I. ; Maron, L. ; Taoufik, M. ; Gauvin, R. M. ; Delevoye, L.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 40, 28157 - 28163 (2016)

Concomitant Carboxylate and Oxalate Formation From the Activation of CO2 by a Thorium(III) Complex
Formanuik, Alasdair ; Ortu, Fabrizio ; Inman, Christopher J. ; Kerridge, Andrew ; Castro, Ludovic ; Maron, Laurent ; Mills, David P.
CHEMISTRY-A EUROPEAN JOURNAL, 50, 17976 - 17979 (2016)

Splitting between bright and dark excitons in transition metal dichalcogenide monolayers
J.P. Echeverry, B. Urbaszek, T. Amand, X. Marie, I.C. Gerber
Physical Review B 93, 121107 (R) (2016)

lien : http://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.121107



Excitonic properties of semiconducting monolayer and bilayer MoTe2
C. Robert, R. Picard, D. Lagarde, G. Wang, J. P. Echeverry, F. Cadiz, P. Renucci, A. Högele, T. Amand, X. Marie, I. C. Gerber, and B. Urbaszek
Physical Review B 94 (15), 155425 (2016)

lien : http://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.155425



Année / Year 2015

Formation of a Bridging Phosphinidene Thorium Complex
A. C. Behrle†, L. Castro, L. Maron and J. Walensky
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Article ASAP DOI : 10.1021/jacs.5b09826

Magnetic properties of bcc Iron surfaces and the influence of the chemical environment : electronic structure calculations
Fischer, G ; Gerber, IC
JOURNAL OF PHYSICS-CONDENSED MATTER, 27 : 015004

Giant Enhancement of the Optical Second-Harmonic Emission of WSe2 Monolayers by Laser Excitation at Exciton Resonances
Wang, G ; Marie, X ; Gerber, I ; Amand, T ; Lagarde, D ; Bouet, L ; Vidal, M ; Balocchi, A ; Urbaszek, B
PHYSICAL REVIEW LETTERS, 114 : 097403

Theoretical gas to liquid shift of N-15 isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations
Gerber, IC ; Jolibois, F
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17 : 12222-12227.

Theoretical Study of Graphene Doping Mechanism by Iodine Molecules
Tristant, D ; Puech, P ; Gerber, IC
JOURNAL OF PHYSICAL CHEMISTRY C, 119 : 12071-12078.

Optical signatures of bulk and solutions of KC8 and KC24
Tristant, D ; Wang, Y ; Gerber, I ; Monthioux, M ; Penicaud, A ; Puech, P
JOURNAL OF APPLIED PHYSICS, 118 : 044304

Theoretical study of polyiodide formation and stability on monolayer and bilayer graphene.
Tristant, D ; Puech, P ; Gerber, IC
Physical chemistry chemical physics, 17 :30045-51.

Are Solvent and Dispersion Effects Crucial in Olefin Polymerization DFT Calculations ? Some Insights from Propylene Coordination and Insertion Reactions with Group 3 and 4 Metallocenes
Castro, L ; Kirillov, E ; Miserque, O ; Welle, A ; Haspeslagh, L ; Carpentier, JF ; Maron, L
ACS CATALYSIS, 5 : 416-425.

DFT investigations on the ring-opening polymerization of substituted cyclic carbonates catalyzed by zinc-{beta-diketiminate} complexes
del Rosal, I ; Brignou, P ; Guillaume, SM ; Carpentier, JF ; Maron, L
Polymer Chemistry, 6 : 3336-3352.

Metallacyclic yttrium alkyl and hydrido complexes : synthesis, structures and catalytic activity in intermolecular olefin hydrophosphination and hydroamination
Kissel, AA ; Mahrova, TV ; Lyubov, DM ; Cherkasov, AV ; Fukin, GK ; Trifonov, AA ; Del Rosal, I ; Maron, L
DALTON TRANSACTIONS, 44 : 12137-12148.

Grafting of lanthanide complexes on silica surfaces dehydroxylated at 200 degrees C : a theoretical investigation
Del Rosal, I ; Gerber, IC ; Poteau, R ; Maron, L
NEW JOURNAL OF CHEMISTRY, 39 : 7703-7715.

Uranium and thorium complexes of the phosphaethynolate ion
Camp, C ; Settineri, N ; Lefevre, J ; Jupp, AR ; Goicoechea, JM ; Maron, L ; Arnold, J
CHEMICAL SCIENCE ; 6 : 6379-6384.

O2 conversion to isocyanate via multiple N-Si bond cleavage at a bulky uranium(III) complex
Camp, C ; Chatelain, L ; Kefalidis, CE ; Pecaut, J ; Maron, L ; Mazzanti, M
CHEMICAL COMMUNICATIONS, 51 : 15454-15457.

Early Main Group Metal Catalysis : How Important is the Metal ?
Penafiel, J ; Maron, L ; Harder, S
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54 : 201-206.

A Scandium Complex Bearing Both Methylidene and Phosphinidene Ligands : Synthesis, Structure, and Reactivity
Zhou, JL ; Li, TF ; Maron, L ; Leng, XB ; Chen, YF
ORGANOMETALLICS, 34 : 470-476.

Amido Analogues of Nonbent Lanthanide (II) and Calcium Metallocenes. Heterolytic Cleavage of pi-Bond Ln-Carbazolyl Ligand Promoted by Lewis Base Coordination
Selikhov, AN ; Cherkasov, AV ; Fukin, GK ; Trifonov, AA ; del Rosal, I ; Maron, L
ORGANOMETALLICS, 34 : 555-562.

Can a pentamethylcyclopentadienyl ligand act as a proton-relay in f-element chemistry ? Insights from a joint experimental/theoretical study
Kefalidis, CE ; Perrin, L ; Burns, CJ ; Berg, DJ ; Maron, L ; Andersen, RA
DALTON TRANSACTIONS, 44 : 2575-2587.

Ultrathin Gold Nanowires : Soft-Templating versus Liquid Phase Synthesis, a Quantitative Study
Loubat, A ; Lacroix, LM ; Robert, A ; Imperor-Clerc, M ; Poteau, R ; Maron, L ; Arenal, R ; Pansu, B ; Viau, G
JOURNAL OF PHYSICAL CHEMISTRY C, 119 : 4422-4430.

Discrete Magnesium Hydride Aggregates : A Cationic Mg13H18 Cluster Stabilized by NNNN-Type Macrocycles
Martin, D ; Beckerle, K ; Schnitzler, S ; Spaniol, TP ; Maron, L ; Okuda, J
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54 : 4115-4118.

Hydroboration of Carbon Dioxide Using Ambiphilic Phosphine-Borane Catalysts : On the Role of the Formaldehyde Adduct
Declercq, R ; Bouhadir, G ; Bourissou, D ; Legare, MA ; Courtemanche, MA ; Nahi, KS ; Bouchard, N ; Fontaine, FG ; Maron, L
ACS CATALYSIS, 5 : 2513-2520.

Control of Oxo-Group Functionalization and Reduction of the Uranyl Ion
Arnold, PL ; Pecharman, AF ; Lord, RM ; Jones, GM ; Hollis, E ; Nichol, GS ; Maron, L ; Fang, J ; Davin, T ; Love, JB
INORGANIC CHEMISTRY, 54 : 3702-3710.

Coordination of a Triphosphine-Silane to Gold : Formation of a Trigonal Pyramidal Complex Featuring Au+-> Si Interaction
Gualco, P ; Mallet-Ladeira, S ; Kameo, H ; Nakazawa, H ; Mercy, M ; Maron, L ; Amgoune, A ; Bourissou, D
ORGANOMETALLICS, 34 : 1449-1453.

Synthesis and Reactivity of Palladium Complexes Featuring a Diphosphinoborane Ligand
Schindler, T ; Lux, M ; Peters, M ; Scharf, LT ; Osseili, H ; Maron, L ; Tauchert, ME
ORGANOMETALLICS, 34 : 1978-1984.

Structure vs Sn-119 NMR Chemical Shift in Three-Coordinated Tin(II) Complexes : Experimental Data and Predictive DFT Computations
Wang, LF ; Kefalidis, CE ; Roisnel, T ; Sinbandhit, S ; Maron, L ; Carpentier, JF ; Sarazin, Y
ORGANOMETALLICS, 34 : 2139-2150.

Activation of CO by Hydrogenated Magnesium(I) Dimers : Sterically Controlled Formation of Ethenediolate and Cyclopropanetriolate Complexes
Lalrempuia, R ; Kefalidis, CE ; Bonyhady, SJ ; Schwarze, B ; Maron, L ; Stasch, A ; Jones, C
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137 : 8944-8947.

A Dimetalloxycarbene Bonding Mode and Reductive Coupling Mechanism for Oxalate Formation from CO2
Paparo, A ; Silvia, JS ; Kefalidis, CE ; Spaniol, TP ; Maron, L ; Okuda, J ; Cummins, CC
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54 : 9115-9119.

Calcium Hydride Catalyzed Highly 1,2-Selective Pyridine Hydrosilylation
Intemann, J ; Bauer, H ; Pahl, J ; Maron, L ; Harder, S
CHEMISTRY-A EUROPEAN JOURNAL, 21 : 11452-11461.

Formation and Reactivity of a Molecular Magnesium Hydride with a Terminal MgH Bond
Schnitzler, S ; Spaniol, TP ; Maron, L ; Okuda, J
CHEMISTRY-A EUROPEAN JOURNAL, 21 : 11330-11334.

Yttrium Dihydride Cation [YH2(THF)(2)](n)(+) : Aggregate Formation and Reaction with (NNNN)-Type Macrocycles
Arndt, S ; Kramer, MU ; Fegler, W ; Nakajima, Y ; Del Rosal, I ; Poteau, R ; Spaniol, TP ; Maron, L ; Okuda, J
ORGANOMETALLICS, 34 : 3739-3747.

A Mixed-Valence Tri-Zinc Complex, [LZnZnZnL] (L = Bulky Amide), Bearing a Linear Chain of Two-Coordinate Zinc Atoms
Hicks, J ; Underhill, EJ ; Kefalidis, CE ; Maron, L ; Jones, C
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54 : 10000-10004.

Thorium Mono- and Bis(imido) Complexes Made by Reprotonation of cyclo-Metalated Amides
Bell, NL ; Maron, L ; Arnold, PL
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137 : 10492-10495.

Enantiospecific CH Activation Using Ruthenium Nanocatalysts
Taglang, C ; Martinez-Prieto, LM ; del Rosal, I ; Maron, L ; Poteau, R ; Philippot, K ; Chaudret, B ; Perato, S ; Lone, AS ; Puente, C ; Dugave, C ; Rousseau, B ; Pieters, G
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54 : 10474-10477.

On the reaction mechanism of redox transmetallation of elemental Yb with Hg(C6F5)(2) and subsequent reactivity of Yb(C6F5)(2) with pyrazole : a DFT investigation
Lefevre, J ; Deacon, GB ; Junk, PC ; Maron, L
CHEMICAL COMMUNICATIONS, 51 : 15173-15175 .

Année / Year 2014

Resonant Raman scattering of graphite intercalation compounds KC8, KC24, and KC36
Wang, Y. ; Puech, P. ; Gerber, I. & Penicaud, A.
Journal Of Raman Spectroscopy 45 : 219-223.

Heteronuclear NMR Spectroscopy as a Surface-Selective Technique : A Unique Look at the Hydroxyl Groups of gamma-Alumina
Taoufik, M. ; Szeto, K. C. ; Merle, N. ; Del Rosal, I. ; Maron, L. ; Trebosc, J. ; Tricot, G. ; Gauvin, R. M. & Delevoye, L.
Chemistry-A European Journal 20 : 4038-4046.

Mixed Alkyl Hydrido Complexes of Zinc : Synthesis, Structure, and Reactivity
Rit, A. ; Spaniol, T. P. ; Maron, L. & Okuda, J.
Organometallics 33 : 2039-2047.

Understanding the surface chemistry of carbon nanotubes : Toward a rational design of Ru nanocatalysts
Machado, B. F. ; Oubenali, M. ; Axet, M. R. ; NGuyen, T. T. ; Tunckol, M. ; Girleanu, M. ; Ersen, O. ; Gerber, I. C. & Serp, P.
Journal Of Catalysis 309 : 185-198.

Hydrosilylation catalysis by an earth alkaline metal silyl : synthesis, characterization, and reactivity of bis(triphenylsilyl)calcium
Leich, V. ; Spaniol, T. P. ; Maron, L. & Okuda, J.
Chemical Communications 50 : 2311-2314.

Near-IR Two Photon Microscopy Imaging of Silica Nanoparticles Functionalized with Isolated Sensitized Yb(III) Centers
Lapadula, G. ; Bourdolle, A. ; Allouche, F. ; Conley, M. P. ; del Rosal, I. ; Maron, L. ; Lukens, W. W. ; Guyot, Y. ; Andraud, C. ; Brasselet, S. ; Coperet, C. ; Maury, O. & Andersen, R. A.
Chemistry Of Materials 26 : 1062-1073.

Computational insights into carbon-carbon homocoupling reactions mediated by organolanthanide(III) complexes
Kefalidis, C. E. ; Perrin, L. & Maron, L.
Dalton Transactions 43 : 4520-4529.

Qualitative Estimation of the Single-Electron Transfer Step Energetics Mediated by Samarium(II) Complexes : A ``SOMO-LUMO Gap’’ Approach
Kefalidis, C. E. ; Essafi, S. ; Perrin, L. & Maron, L.
Inorganic Chemistry 53 : 3427-3433.

Direct Evidence for Intermolecular Oxidative Addition of sigma(Si-Si) Bonds to Gold
Joost, M. ; Gualco, P. ; Coppel, Y. ; Miqueu, K. ; Kefalidis, C. E. ; Maron, L. ; Amgoune, A. & Bourissou, D.
Angewandte Chemie-International Edition 53 : 747-751.

The role of 5f-orbital participation in unexpected inversion of the sigma-bond metathesis reactivity trend of triamidoamine thorium(IV) and uranium(IV) alkyls
Gardner, B. M. ; Cleaves, P. A. ; Kefalidis, C. E. ; Fang, J. ; Maron, L. ; Lewis, W. ; Blake, A. J. & Liddle, S. T.
Chemical Science 5 : 2489-2497.

An ion pair scandium hydride supported by a dianionic (NNNN)-type macrocycle ligand
Cui, P. ; Spaniol, T. P. ; Maron, L. & Okuda, J.
Chemical Communications 50 : 424-426.

Hydroaminomethylation of Styrene Catalyzed by Rhodium Complexes Containing Chiral Diphosphine Ligands and Mechanistic Studies : Why Is There a Lack of Asymmetric Induction ?
Crozet, D. ; Kefalidis, C. E. ; Urrutigoity, M. ; Maron, L. & Kalck, P.
ACS Catalysis 4 : 435-447.

Multimetallic Cooperativity in Uranium-Mediated CO2 Activation
Cooper, O. ; Camp, C. ; Pecaut, J. ; Kefalidis, C. E. ; Maron, L. ; Gambarelli, S. & Mazzanti, M.
ournal Of The American Chemical Society 136 : 6716-6723.

Tin-decorated ruthenium nanoparticles : a way to tune selectivity in hydrogenation reaction
E. Bonnefille, F. Novio, T. Gutmann, R. Poteau, P. Lecante, J.-C. Jumas, K. Philippot, B. Chaudret
Nanoscale, 6, 9806 (2014).

Année / Year 2013

New Mechanism for the Ring-Opening Polymerization of Lactones ? Uranyl Aryloxide-Induced Intermolecular Catalysis
Walshe, A. ; Fang, J. ; Maron, L. & Baker, R. J.
Inorganic Chemistry 52 : 9077-9086.

igand-Field Theory-Based Analysis of the Adsorption Properties of Ruthenium Nanoparticles
del Rosal, I. ; Mercy, M. ; Gerber, I. C. & Poteau, R.
ACS Nano 7 : 9823-9835.

Influence of the Torsion Angle in 3,3 ’-Dimethyl-2,2 ’-bipyridine on the Intermediate Valence of Yb in (C5Me5)(2)Yb(3,3 ’-Me-2-bipy)
Nocton, G. ; Booth, C. H. ; Maron, L. & Andersen, R. A.
Organometallics 32 : 5305-5312

Activation of X-H Bonds (X = N, P, O, S) with SCS Pincer Palladium Complexes : A Theoretical Study
Nicolas, E. ; Martin-Vaca, B. ; Mezailles, N. ; Bourissou, D. & Maron, L.
European Journal of Inorganic Chemistry 2013 : 4068-4076.

On the Track to Silica-Supported Tungsten Oxo Metathesis Catalysts : Input from O-17 Solid-State NMR
Merle, N. ; Girard, G. ; Popoff, N. ; De Mallmann, A. ; Bouhoute, Y. ; Trebosc, J. ; Berrier, E. ; Paul, J.-F. ; Nicholas, C. P. ; del Rosal, I. ; Maron, L. ; Gauvin, R. M. ; Delevoye, L. & Taoufik, M.
Inorganic Chemistry 52 : 10119-10130

Hydrido and Allyl/Hydrido Complexes of Early Lanthanides Supported by an NNNN-Type Macrocyclic Ligand
Martin, D. ; Kleemann, J. ; Abinet, E. ; Spaniol, T. P. ; Maron, L. & Okuda, J.
European Journal of Inorganic Chemistry 2013 : 3987-3992

Organometallic calcium and strontium borohydrides as initiators for the polymerization of epsilon-caprolactone and L-lactide : combined experimental and computational investigations,
Kuzdrowska, M. ; Annunziata, L. ; Marks, S. ; Schmid, M. ; Jaffredo, C. G. ; Roesky, P. W. ; Guillaume, S. M. & Maron, L.
Dalton Transactions 42 : 9352-9360

Selective alpha-Metalation of THF by a Cationic Zirconium Complex Supported by an (NNNN)-Type Macrocyclic Ligand
Kulinna, H. ; Spaniol, T. P. ; Maron, L. & Okuda, J.
Chemistry-a European Journal 19 : 9468-9471

Dinuclear gold(I) and gold(III) complexes involving di(N-heterocyclic carbene) ligands - Synthesis, characterization and DFT studies
Hemmert, C. ; Poteau, R. ; Laurent, M. & Gornitzka, H.
Journal of Organometallic Chemistry 745 : 242-250

From Molecular Complexes to Complex Metallic Nanostructures-H-2 Solid-State NMR Studies of Ruthenium-Containing Hydrogenation Catalysts
Gutmann, T. ; del Rosal, I. ; Chaudret, B. ; Poteau, R. ; Limbach, H.-H. & Buntkowsky, G.
Chemphyschem 14 : 3026-3033

Investigation of the surface chemistry of phosphine-stabilized ruthenium nanoparticles - an advanced solid-state NMR study
Gutmann, T. ; Bonnefille, E. ; Breitzke, H. ; Debouttiere, P.-J. ; Philippot, K. ; Poteau, R. ; Buntkowsky, G. & Chaudret, B.
Physical Chemistry Chemical Physics 15 : 17383-17394

Hydrogen Bonding of Cholesterol in the Lipidic Cubic Phase
Gater, D. L. ; Reat, V. ; Czaplicki, G. ; Saurel, O. ; Milon, A. ; Jolibois, F. & Cherezov, V.
Langmuir 29 : 8031-8038

Reversible Dihydrogen Activation in Cationic Rare-Earth-Metal Polyhydride Complexes
Fegler, W. ; Venugopal, A. ; Spaniol, T. P. ; Maron, L. & Okuda, J.
Angewandte Chemie-International Edition 52 : 7976-7980

Theoretical Investigation of Lactide Ring-Opening Polymerization Induced by a Dinuclear Indium Catalyst
Fang, J. ; Yu, I. ; Mehrkhodavandi, P. & Maron, L
Organometallics 32 : 6950-6956

Structure and Bonding of a Zwitterionic Iridium Complex Supported by a Phosphine with the Parent Carba-closo-dodecaborate CB11H11- Ligand Substituent
El-Hellani, A. ; Kefalidis, C. E. ; Tham, F. S. ; Maron, L. & Lavallo, V.
Organometallics 32 : 6887-6890

Dehydrogenation of Amine-Borane Me2NH center dot BH3 Catalyzed by a Lanthanum-Hydride Complex
Cui, P. ; Spaniol, T. P. ; Maron, L. & Okuda, J.
Chemistry-a European Journal 19 : 13437-13444

A Highly Active Phosphine-Borane Organocatalyst for the Reduction of CO2 to Methanol Using Hydroboranes
ourtemanche, M.-A. ; Legare, M.-A. ; Maron, L. & Fontaine, F.-G.
ournal of the American Chemical Society 135 : 9326-9329

From Molecular Complexes to Complex Metallic Nanostructures-2H Solid-State NMR Studies of Ruthenium-Containing Hydrogenation Catalysts
T. Gutmann, I. del Rosal, B. Chaudret, R. Poteau, H.-H. Limbach, G. Buntkowsky
ChemPhysChem, 42, 6495-6512 (2013)

Investigation of the surface chemistry of phosphine-stabilized ruthenium nanoparticles - an advanced solid-state NMR study.
Torsten Gutmann, Eric Bonnefille, Hergen Breitzke, Pierre-Jean Debouttière, Karine Philippot, Romuald Poteau, Gerd Buntkowsky, Bruno Chaudret
Physical Chemistry Chemical Physics, 15, 17383

Controlled thermolysis of uranium alkoxy(siloxy) complexes : a route to new polymetallic complexes of low-valent uranium.
C. Camp, C. E. Kefalidis, J. Pécaut, L. Maron, M. Mazzanti
Angewandte Chemie International Edition, 52 : 12646 - 12650

Isolation of a Carborane-Fused Triazole Radical Anion.
M. Asay, C. E. Kefalidis, J. Estrada, D. S. Weinberger, J. Wright, C. E. Moore, A. L. Rheingold, L. Maron, V. Lavallo
Angewandte Chemie International Edition, 52 : 11560 - 11563

Versatile Reactivity of a Four-coordinated Scandium Phosphinidene Complex : Reduction, Addition and CO Activation reactions.
Y. Lv, C. E. Kefalidis, L. Maron, X. Leng, Y. Chen
Journal of the American Chemical Society, 135, 14784 - 14796

Heteroleptic Tin(II) Initiators for the Ring-Opening (Co)Polymerization of Lactide and Trimethylene Carbonate : Mechanistic Insights from Experiments and Computations.
L. Wang, C. E. Kefalidis, S. Sinbandhit, V. Dorcet, J. -F. Carpentier, L. Maron, Y. Sarazin
Chemistry - A European Journal, 19, 13463

Preliminary Theoretical Insights into SmI2-Mediated Reactions : Activation of Ketones in THF.
Christos E. Kefalidis, Lionel Perrin, Laurent Maron
European Journal of Inorganic Chemistry, 2013, 4042

Chameleon Behavior of a Newly Synthesized Scandium Nitrilimine Derivative.
J. Chu, C. E. Kefalidis, L. Maron, X. Leng, Y. Chen
Journal of the American Chemical Society, 135, 8165

Click-Like Reactions with the Inert HCB11Cl11− Anion Lead to Carborane-Fused Heterocycles with Unusual Aromatic Character.
J. H. Wright, II, C. E. Kefalidis, F. S. Tham, L. Maron, V. Lavallo
Inorganic Chemistry, 52, 62231

Cleaving bonds in CH3OSO2CF3 with [1,2,4-(Me3C)(3)C5H2](2)CeH ; an experimental and computational study
E. L. Werkema, L. Castro, L. Maron, O. Eisenstein, R. A. Andersen
NEW JOURNAL OF CHEMISTRY, VL 37, IS 1, 132 – 142

Novel phospholyl(diphenylphosphino)methane-ruthenium complexes : unexpected non-assisted cis to trans isomerization of [RuCl2(kappa(2)-P-P ’)(2)]
N. Duc Hanh, J.-C. Daran, S. Mallet-Ladeira, T. Davin, L. Maron, M. Urrutigoity, P. Kalck, M. Gouygou
DALTON TRANSACTIONS, VL 42, IS 1, 75 – 81

Is the bipyridyl thorium metallocene a low-valent thorium complex ? A combined experimental and computational study
W. Ren, W. W. Lukens, G. Zi, L. Maron, D. Walter
CHEMICAL SCIENCE, VL 4, IS 3, 1168 – 1174

A joint experimental/theoretical investigation of the MMA polymerization initiated by yttrium phenoxyamine complexes
J. Fang, M. J.-L. Tschan, E. Brule, C. Robert, C. M. Thomas, L. Maron
Dalton Transactions 42 : 9226-9232

Polymerization of cyclic esters using N-heterocyclic carbene carboxylate catalysts
E. Brule, V. Guerineau, P. Vermaut, F. Prima, B. Balogh, L. Maron, A. M. Z. Slawin, S. P. Nolan, C. M. Thomas
POLYMER CHEMISTRY, VL 4, IS 8, 2414 – 2423

Decamethylscandocinium-hydrido-(perfluorophenyl)-borate : fixation and tandem tris(perfluorophenyl)-borane catalysed deoxygenative hydrosilation of carbon dioxide
A. Berkefeld, W. E. Piers, M. Parvez, L. Castro, L. Maron, O. Eisenstein
CHEMICAL SCIENCE, VL 4, IS 5, 2152 – 2162

Molecular Zinc Dihydride Stabilized by N-Heterocyclic Carbenes
A. Rit, T. P. Spaniol, L. Maron, J. Okuda
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, VL 52, IS 17, 4664 – 4667

Reduction of Carbon Dioxide Promoted by a Dinuclear Tantalum Tetrahydride Complex
J. Ballmann, F. Pick, L. Castro, M. D. Fryzuk, L. Maron
INORGANIC CHEMISTRY, VL 52, IS 4, 1685 – 1687

Discrete Divalent Rare-Earth Cationic ROP Catalysts : Ligand-Dependent Redox Behavior and Discrepancies with Alkaline-Earth Analogues in a Ligand-Assisted Activated Monomer Mechanism
B. Liu, T. Roisnel, L. Maron, J.-F. Carpentier, Y. Sarazin
CHEMISTRY-A EUROPEAN JOURNAL, VL 19, IS 12, 3986 – 3994

Thermal Dihydrogen Elimination from Cp-2*Yb(4,5-diazafluorene)
G. Nocton, C. H. Booth, L. Maron, R. A. Andersen
ORGANOMETALLICS, VL 32, IS 5, 1150 – 1158

Oxo-Functionalization and Reduction of the Uranyl Ion through Lanthanide-Element Bond Homolysis : Synthetic, Structural, and Bonding Analysis of a Series of Singly Reduced Uranyl-Rare Earth 5f(1)-4f(n)Complexes
P. L. Arnold, E. Hollis, G. S. Nichol, J. B. Love, J.-C. Griveau, R. Caciuffo, N. Magnani, L. Maron, L. Castro, A. Yahia, S. O. Odoh, G. Schreckenbach
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VL 135, IS 10, 3841 – 3854

Small Changes Have Consequences : Lessons from Tetrabenzyltitanium and -zirconium Surface Organometallic Chemistry
N. Popoff, J. Espinas, J. Pelletier, B. Macqueron, K. C. Szeto, O. Boyron, C. Boisson, I. Del Rosal, L. Maron, A. De Mallmann, R. M. Gauvin, M. Taoufik
CHEMISTRY-A EUROPEAN JOURNAL, VL 19, IS 3, 964 – 973

Ring-opening polymerization of racemic beta-butyrolactone promoted by rare earth trisborohydride complexes towards a PHB-diol : an experimental and DFT study
S. M. Guillaume, L. Annunziata, I. del Rosal, C. Iftner, L. Maron, P. W. Roesky, M. Schmid
POLYMER CHEMISTRY, VL 4, IS 10, 3077 – 3087

Speciation of [Cp*2M2O5] in Polar and Donor Solvents
P. Soezen-Aktas, I. Del Rosal, E. Manoury, F. Demirhan, A. Lledos, R. Poli
CHEMISTRY-A EUROPEAN JOURNAL, VL 19, IS 12, 3969 – 3985

Theoretical Study of the Interaction of Electron Donor and Acceptor Molecules with Graphene
T. Hu, I. C. Gerber
JOURNAL OF PHYSICAL CHEMISTRY C, VL 117, IS 5, 2411 – 2420

Année / Year 2012

Bis(phosphinimino)methanide borohydride complexes of the rare-earth elements as initiators for the ring-opening polymerization of trimethylene carbonate : combined experimental and computational investigations
S. M. Guillaume, P. Brignou, N. Susperregui, L. Maron, M. Kuzdrowska, J. Kratsch, P. W. Roesky
POLYMER CHEMISTRY, VL 3, IS 2, 429 – 435

Mechanistic insights into beta-oxygen atom transfer in olefin epoxidation mediated by W(VI) complexes and H2O2
C. Dinoi, R. Poli, L. Perrin, L. Maron
DALTON TRANSACTIONS, VL 41, IS 4, 1131 – 1133

Interception of a Rh-(I)-Rh-(III) dinuclear trihydride complex revealing the dihydrogen activation by [Rh(CO)(2){(R,R)-Ph-BPE}]
D. Crozet, D. McKay, C. Bijani, A. Gual, C. Godard, C. Claver, L. Maron, M. Urrutigoity, P. Kalck
DALTON TRANSACTIONS, VL 41, IS 12, 3369 – 3373

Computational insight into the reductive oligomerisation of CO at uranium(III) mixed-sandwich complexes
D. McKay, A. S. P. Frey, J. C. Green, F. G. N. Cloke, L. Maron
CHEMICAL COMMUNICATIONS, VL 48, IS 34, 4118 – 4120

A Cationic Calcium Hydride Cluster Stabilized by Cyclen-Derived Macrocyclic N,N,N,N Ligands
P. Jochmann, J. P. Davin, T. P. Spaniol, L. Maron, J. Okuda
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, VL 51, IS 18, 4452 – 4455

Siloxides as Supporting Ligands in Uranium(III)-Mediated Small-Molecule Activation
V. Mougel, C. Clement, J. Pecaut, C. Coperet, L. Maron, C. E. Kefalidis, M. Mazzanti
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, VL 51, IS 49, 12280 – 12284

Direct Involvement of the Acetato Ligand in the Reductive Elimination Step of Rhodium-Catalyzed Methanol Carbonylation
N. Lassauque, T. Davin, N. Duc Hanh, R. J. Adcock, Y. Coppel, C. Le Berre, P. Serp, L. Maron, P. Kalck
INORGANIC CHEMISTRY, VL 51, IS 1, 4 – 6

Theoretical study of the aqueous solvation of HgCl2 : Monte Carlo simulations using second-order Moller-Plesset-derived flexible polarizable interaction potentials
J. Hernandez-Cobos, A. Ramirez-Solis, L. Maron, I. Ortega-Blake
JOURNAL OF CHEMICAL PHYSICS, VL 136, IS 1, 014502

Formation of a Uranium Trithiocarbonate Complex via the Nucleophilic Addition of a Sulfide-Bridged Uranium Complex to CS2
O. P. Lam, L. Castro, B. Kosog, F. W. Heinemann, L. Maron, K. Meyer
INORGANIC CHEMISTRY, VL 51, IS 2, 781 – 783

Selectivity in the C-H Activation Reaction of CH3OSO2CH3 with [1,2,4-(Me3C)(3)C5H2](2)CeH or [1,2,4-(Me3C)(3)C5H2][1,2-(Me3C)(2)-4-(Me2CCH2)C5H2]Ce : To Choose or Not To Choose
E. L. Werkema, L. Castro, L. Maron, O. Eisenstein, R. A. Andersen
ORGANOMETALLICS, VL 31, IS 3, 870 – 881

Insight into the Reaction Mechanisms of (MeC5H4)3U with Isoelectronic Heteroallenes CS2, COS, PhN3, and PhNCO by DFT Studies : A Unique Pathway that Involves Bimetallic Complexes
L. Castro, L. Maron
CHEMISTRY-A EUROPEAN JOURNAL, VL 18, IS 21, 6610 – 6615

Reversible 1,4-Insertion of Pyridine Into a Highly Polar Metal-Carbon Bond : Effect of the Second Metal
C. Lichtenberg, T. P. Spaniol, L. Perrin, L. Maron, J. Okuda
CHEMISTRY-A EUROPEAN JOURNAL, VL 18, IS 21, 6448 – 6452

Organometallic Strontium Borohydrides : Synthesis, X-ray Structures, Catalytic Polymerization of e-Caprolactone, and Density Functional Calculations
S. Marks, M. Kuzdrowska, P. W. Roesky, L. Annunziata, S. M. Guillaume, L. Maron
CHEMPLUSCHEM, VL 77, IS 5, 350 – 353

Interplay between Cationic and Neutral Species in the Rhodium-Catalyzed Hydroaminomethylation Reaction
D. Crozet, A. Gual, D. McKay, C. Dinoi, C. Godard, M. Urrutigoity, J.-C. Daran, L. Maron, C. Claver, P. Kalck
CHEMISTRY-A EUROPEAN JOURNAL, VL 18, IS 23, 7128 – 7140

beta-Diketiminato-Alkaline Earth Cationic Complexes : Synthesis, Structures, Lactide Polymerization and Unusual Oxidative Reactivity of the Ancillary Ligand
B. Liu, V. Dorcet, L. Maron, J.-F. Carpentier, Y. Sarazin
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, IS 18, 3023 – 3031

Insights into the Mechanism of Reaction of [(C5Me5)2SmII(thf)2] with CO2 and COS by DFT Studies
L. Castro, S. Labouille, D. R. Kindra, J. W. Ziller, F. Nief, W. J. Evans, L. Maron
CHEMISTRY-A EUROPEAN JOURNAL, VL 18, IS 25, 7886 – 7895

Walking Metals in d8 center dot center dot center dot d8 Hetero-bimetallic Complexes : An Original Dynamic Phenomenon
N. Nebra, S. Ladeira, L. Maron, B. Martin-Vaca, D. Bourissou
CHEMISTRY-A EUROPEAN JOURNAL, VL 18, IS 27, 8474 – 8481

Carbon Monoxide Activation via O-Bound CO Using Decamethylscandocinium-Hydridoborate Ion Pairs
A. Berkefeld, W. E. Piers, M. Parvez, L. Castro, L. Maron, O. Eisenstein
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VL 134, IS 26, 10843 – 10851

Ligand Influence on the Redox Chemistry of Organosamarium Complexes : Experimental and Theoretical Studies of the Reactions of (C5Me5)(2)Sm(THF)(2) and (C4Me4P)(2)Sm with Pyridine and Acridine
S. Labouille, F. Nief, X.-F. Le Goff, L. Maron, D. R. Kindra, H. L. Houghton, J. W. Ziler, W. J. Evans
ORGANOMETALLICS, VL 31, IS 14, 5196 – 5203

Spontaneous reduction and C-H borylation of arenes mediated by uranium(III) disproportionation
P. L. Arnold, S. M. Mansell, L. Maron, D. McKay
NATURE CHEMISTRY, L 4, IS 8, 668 – 674

Uranium(III)-Mediated C-C-Coupling of Terminal Alkynes : Formation of Dinuclear Uranium(IV) Vinyl Complexes
B .Kosog, C. E. Kefalidis, F. W. Heinemann, L. Maron, K. Meyer
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VL 134, IS 30, 12792 – 12797

Ring-Opening Polymerization of Epoxides Catalyzed by Uranyl Complexes : An Experimental and Theoretical Study of the Reaction Mechanism
J. Fang, A. Walshe, L. Maron, R. J. Baker
INORGANIC CHEMISTRY, VL 51, IS 16, 9132 – 9140

Coordination of a Di-tert-butylphosphidoboratabenzene Ligand to Electronically Unsaturated Group 10 Transition Metals
B. B. Macha, J. Boudreau, L. Maron, T. Maris, F.-G. Fontaine
ORGANOMETALLICS, VL 31, IS 17, 6428 – 6437

The Big Impact of a Small Detail : Cobalt Nanocrystal Polymorphism as a Result of Precursor Addition Rate during Stock Solution Preparation
N. Liakakos, B. Cormary, X. Li, P. Lecante, M. Respaud, L. Maron, A. Falqui, A. Genovese, L. Vendier, A. Koinis, B. Chaudret, K. Soulantica
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VL 134, IS 43, 17922 – 17931

Nonharmonic vibrational effects in HgClOH : An MP2 Born-Oppenheimer molecular dynamics study
A. Ramirez-Solis, L. Maron
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VL 112, IS 21, 3484 – 3489

Cationic Zirconium Hydrides Supported by an NNNN-Type Macrocyclic Ligand : Synthesis, Structure, and Reactivity
H. Kulinna, T. P. Spaniol, L. Maron, J. Okuda
INORGANIC CHEMISTRY, VL 51, IS 22, 12462 – 12472

Cleavage of Carbon Monoxide Promoted by a Dinuclear Tantalum Tetrahydride Complex
J. Ballmann, F. Pick, L. Castro, M. D. Fryzuk, L. Maron
ORGANOMETALLICS, VL 31, IS 24, 8516 – 8524

Supported neodymium catalysts for MMA polymerization : on the origin of surface-induced stereoselectivity
I. Del Rosal, M. J.-L. Tschan, R. M. Gauvin, L. Maron, C. M. Thomas
POLYMER CHEMISTRY, VL 3, IS 7, 1730 – 1739

O-17 NMR Gives Unprecedented Insights into the Structure of Supported Catalysts and Their Interaction with the Silica Carrier
N. Merle, J. Trebosc, A. Baudouin, I. Del Rosal, L. Maron, K. Szeto, M. Genelot, A. Mortreux, M. Taoufik, L. Delevoye, R. M. Gauvin
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VL 134, IS 22, 9263 – 9275

On the Interaction of Phosphines with High Surface Area Mesoporous Silica
H. Staub, I. Del Rosal, L. Maron, F. Kleitz, F.-G. Fontaine
JOURNAL OF PHYSICAL CHEMISTRY C, VL 116, IS 49, 25919 – 25927

Amide-Functionalized Bis(NHC) Systems : Anion Effect on Gold-Gold Interactions
C. Hemmert, R. Poteau, F. J. B. D. Dominique, P. Ceroni, G. Bergamini, H. Gornitzka
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, C-7201 2012 DOI 10.1002/ejic.201200323

Dimeric Gold Bis(carbene) Complexes by Transmetalation in Water
J. Cure, R. Poteau, I. C. Gerber, H. Gornitzka, C. Hemmert
ORGANOMETALLICS, VL 31, IS 2, 619 – 626

Charge transfer between carbon nanotubes and sulfuric acid as determined by Raman spectroscopy
P. Puech, T. Hu, A. Sapelkin, I. C. Gerber, V. Tishkova, E. Pavlenko, B. Levine, E. Flahaut, W. Bacsa
PHYSICAL REVIEW B, VL 85, IS 20, 205412

Année / Year 2011

Metabolism of N-methyl-amide by cytochrome P450s
L. Perrin, N. Loiseau, F. Andre, M. Delaforge
FEBS JOURNAL, VL 278, IS 12, 2167 – 2178

Structural Role of Counterions Adsorbed on Self-Assembled Peptide Nanotubes
F. Gobeaux, N. Fay, C. Tarabout, C. Meriadec, F. Meneau, M. Ligeti, D.A. Buisson, J. C. Cintrat, M. H. N. Khac, L. Perrin, C. Valery, F. Artzner, M. Paternostre
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VL 134, IS 1, 723 – 733

Bis(phosphinimino)methanide borohydride complexes of the rare-earth elements as initiators for the polymerization of methyl methacrylate : combined experimental and computational investigations
S. M. Guillaume, P. Brignou, N. Susperregui, L. Maron, M. Kuzdrowska, P. W. Roesky
POLYMER CHEMISTRY, VL 2, IS 8, 1728 – 1736

Reactivity of a Cl-boratabenzene Pt(II) complex with Lewis bases : generation of the kinetically favoured Cl-boratabenzene anion
S. S. Barnes, M.-A. Legare, L. Maron, F.-G. Fontaine
DALTON TRANSACTIONS, VL 40, IS 46, 12439 – 12442

Synthesis and structures of the [benzamidinato](3-) complexes Li-3(tmeda)(L-1)](2) and [Li(thf)(4)][Li-5(L-2)(OEt2)(2)] [L-1 = N(SiMe3)C(Ph)N(SiMe3) and L-2 = N(SiMe3) C(C6H4-4) NPh]
M. P. Coles, P. B. Hitchcock, A. V. Khvostov, M. F. Lappert, L. Maron
DALTON TRANSACTIONS, VL 40, IS 12, 3047 – 3052

Synthesis and structure of divalent thulium borohydrides, and their application in epsilon-caprolactone polymerisation
A. Momin, F. Bonnet, M. Visseaux, L. Maron, J. Takats, M. J. Ferguson, X.-F. Le Goff, F. Nief
CHEMICAL COMMUNICATIONS, VL 47, IS 44, 12203 – 12205

Facile Conversion of CO/H-2 into Methoxide at a Uranium(III) Center
A. S. P. Frey, F. G. N. Cloke, M. P. Coles, L. Maron, T. Davin
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, VL 50, IS 30, 6881 – 6883

Phosphoric and phosphoramidic acids as bifunctional catalysts for the ring-opening polymerization of epsilon-caprolactone : a combined experimental and theoretical study
D. Delcroix, A. Couffin, N. Susperregui, C. Navarro, L. Maron, B. Martin-Vaca, D. Bourissou
POLYMER CHEMISTRY, VL 2, IS 10, 2249 – 2256

Original Transition Metal -> Indium Interactions upon Coordination of a Triphosphine-Indane
E. J. Derrah, M. Sircoglou, M. Mercy, S. Ladeira, G. Bouhadir, K. Miqueu, L. Maron, D. Bourissou
ORGANOMETALLICS, VL 30, IS 4, 657 – 660

Theoretical Study on the Ring-Opening Polymerization of epsilon-Caprolactone by [YMeX(THF)(5)](+) with X = BH4, NMe2
N. Susperregui, M. U. Kramer, J. Okuda, L. Maron
ORGANOMETALLICS, VL 30, IS 6, 1326 – 1333

Isoselective Styrene Polymerization Catalyzed by ansa-Bis(indenyl) Allyl Rare Earth Complexes. Stereochemical and Mechanistic Aspects
L. Annunziata, A.-S. Rodrigues, E. Kirillov, Y. Sarazin, J. Okuda, L. Perrin, L. Maron, J.-F. Carpentier
MACROMOLECULES, VL 44, IS 9, 3312 – 3322

A Theoretical Study of Abiotic Methylation Reactions of Gaseous Elemental Mercury by Halogen-Containing Molecules
L. Castro, A. Dommergue, C. Larose, C. Ferrari, L. Maron
JOURNAL OF PHYSICAL CHEMISTRY A, VL 115, IS 22, 5602 – 5608

Discrete, Solvent-Free Alkaline-Earth Metal Cations : Metal center dot center dot center dot Fluorine Interactions and ROP Catalytic Activity
Y. Sarazin, B. Liu, T. Roisnel, L. Maron, J.-F. Carpentier
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VL 133, IS 23, 9069 – 9087

1,3-Bis(thiophosphinoyl)indene : A Unique and Versatile Scaffold for Original Polymetallic Complexes
N. Nebra, N. Saffon, L. Maron, B. Martin-Vaca, D. Bourissou
INORGANIC CHEMISTRY, VL 50, IS 13, 6378 – 6383

Theoretical Treatment of Redox Processes Involving Lanthanide(II) Compounds : Reactivity of Organosamarium(II) and Organothulium(II) Complexes with CO2 and Pyridine
S. Labouille, F. Nief, L. Maron
JOURNAL OF PHYSICAL CHEMISTRY A, VL 115, IS 29, 8295 – 8301

Theoretical study of the solvation of HgCl2, HgClOH, Hg(OH)(2) and HgCl3- : a density functional theory cluster approach
L. Castro, A. Dommergue, A. Renard, C. Ferrari, A. Ramirez-Solis, L. Maron
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VL 13, IS 37, 16772 – 16779

Original palladium pincer complexes deriving from 1,3-bis(thiophosphinoyl)indene proligands : C-sp3-H versus C-sp2-H bond activation
N. Nebra, J. Lisena, N. Saffon, L. Maron, B. Martin-Vaca, D. Bourissou
DALTON TRANSACTIONS, VL 40, IS 35, 8912 – 8921

Mechanistic Insights of the Initiation Process of the Ring-Opening polymerization of epsilon-Caprolactone by Divalent Sm(BH4)(2)(THF)(2) with DFT : Concerted or Oxidative Reaction ?
C. Iftner, F. Bonnet, F. Nief, M. Visseaux, L. Maron
ORGANOMETALLICS, VL 30, IS 17, 4482 – 4485

Dihydrogen Addition in a Dinuclear Rare-Earth Metal Hydride Complex Supported by a Metalated TREN Ligand
A. Venugopal, W. Fegler, T. P. Spaniol, L. Maron, J. Okuda
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VL 133, IS 44, 17574 – 17577

DFT investigations on the ring-opening polymerization of cyclic carbonates catalyzed by zinc-{beta-diiminate} complexes
I. del Rosal, P. Brignou, S. M. Guillaume, J.-F. Carpentier, L. Maron
POLYMER CHEMISTRY, VL 2, IS 11, 2564 – 2573

Born-Oppenheimer DFT molecular dynamics studies of S2O2 : Non-harmonic effects on the lowest energy isomers
A. Ramirez-Solis, F. Jolibois, L. Maron
CHEMICAL PHYSICS LETTERS, VL 510, 21 – 26

DFT calculations of Si-29-NMR chemical shifts in Ru(II) silyl complexes : Searching for trends and accurate values
A. I. Poblador-Bahamonde, R. Poteau, C. Raynaud, O. Eisenstein
DALTON TRANSACTIONS, VL 40, IS 42, 11321 – 11326

DFT study of the Ring Opening Polymerization of epsilon-caprolactone by grafted lanthanide complexes : 2-Effect of the initiator ligand
I. Del Rosal, R. Poteau, L. Maron
DALTON TRANSACTIONS, VL 40, IS 42, 11228 – 11240

DFT study of the Ring Opening Polymerization of epsilon-caprolactone by grafted lanthanide complexes : 1-Effect of the grafting mode on the reactivity of borohydride complexes
I. Del Rosal, R. Poteau, L. Maron
DALTON TRANSACTIONS, VL 40, IS 42, 11211 – 11227

Ruthenium Nanoparticles Stabilized by N-Heterocyclic Carbenes : Ligand Location and Influence on Reactivity
P. Lara, O. Rivada-Wheelaghan, S. Conejero, R. Poteau, K. Philippot, B. Chaudret
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, VL 50, IS 50, 12080 – 12084

H-2 NMR calculations on polynuclear transition metal complexes : on the influence of local symmetry and other factors
I. del Rosal, T. Gutmann, B. Walaszek, I. C. Gerber, B. Chaudret, H. H. Limbach, Hans-Heinrich, G. Buntkowsky, R. Poteau
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VL 13, IS 45, 20199 – 20207

A Density Functional Theory Study of Spectroscopic and Thermodynamic Properties of Surfacic Hydrides on Ru (0001) Model Surface : The Influence of the Coordination Modes and the Coverage
I. del Rosal, L. Truflandier, R. Poteau, I. C. Gerber
JOURNAL OF PHYSICAL CHEMISTRY C, VL 115, IS 5, 2169 – 2178

Influence of particles alloying on the performances of Pt-Ru/CNT catalysts for selective hydrogenation
J. Teddy, A. Falqui, A. Corrias, D. Carta, P. Lecante, I. C. Gerber, P. Serp
JOURNAL OF CATALYSIS, VL 278, IS 1, 59 – 70

Theoretical and Experimental Studies on the Carbon-Nanotube Surface Oxidation by Nitric Acid : Interplay between Functionalization and Vacancy Enlargement
I. C. Gerber, M. Oubenali, R. Bacsa, J. Durand, A. Goncalves, M. F. R. Pereira, F. Jolibois, L. Perrin, R. Poteau, P. Serp
CHEMISTRY-A EUROPEAN JOURNAL, VL 17, IS 41, 11467 – 11477

Année / Year 2010

Elucidation of the Self-Assembly Pathway of Lanreotide Octapeptide into beta-Sheet Nanotubes : Role of Two Stable Intermediates
E. Pouget, N. Fay, E. Dujardin, N. Jamin, P. Berthault, L. Perrin, A. Pandit, T. Rose, C. Valery, D. Thomas, M. Paternostre, F. Artzner
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VL 132, IS 12, 4230 – 4241

The Effect of the Equatorial Environment on Oxo-Group Silylation of the Uranyl Dication : A Computational Study
A. Yahia, P. L. Arnold, J. B. Love and L. Maron
Chem. A Eur. J. 16, 4881 – 4888

Bis(phosphinimino)methanide Borohydride Complexes of the Rare-Earth Elements as Initiators for the Ring-Opening Polymerization of epsilon-Caprolactone : Combined Experimental and Computational Investigations
J. Jenter, P. W. Roesky, N. Ajellal, S. M. Guillaume, N. Susperregui, and L. Maron
Chem. A Eur. J. 16, 4629 – 4638

Splitting a C-O bond in dialkylethers with bis(1,2,4-tri-tert-butylcyclopentadienyl)cerium hydride does not occur by a sigma-bond metathesis pathway : a combined experimental and DFT computational study
E. L. Werkema, A. Yahia, L. Maron, O. Eisenstein and R. A. Andersen
New J. Chem. 34, 2189 – 2196

A DFT study of conjugated dienes polymerisation catalyzed by [Cp*ScR](+) : insights into the propensity for cis-1,4 insertion
L. Perrin, F. Bonnet, M. Visseaux and L. Maron
Chem. Com. 46, 2965 – 2967

Facile Interconversion of [Cp(4)(Cl)Hf(SnH(3))] and [Cp(2)(Cl)Hf(mu-H)SnH(2)] : DFT Investigations of Hafnocene Stannyl Complexes as Masked Stannylenes
J. Guihaume, C. Raynaud, O. Eisenstein, L. Perrin, L. Maron and T. Don Tilley
Angew. Che. Int. Ed. 49, 1816 – 1819

Oxidation of a stable 1,3-diborata-2,4-diphosphonio-cyclobutane-1,3-diyl
G. Fuks, B. Donnadieu, A. Sacquet, L. Maron, D. Bourissou and G. Bertrand
Main Group Chem. 9, 101 – 119

Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O(4)
A. Ramirez-Solis, F. Jolibois and L. Maron
Chem. Phys. Letter, 485, 16 – 20

Are 5f Electrons Really Active in Organoactinide Reactivity ? Some Insights from DFT Studies
L. Castro, A. Yahia and L. Maron
ChemPhysChem, 11, 990 – 994

Copper(I) Complexes derived from Mono- and Diphosphino-Boranes : Cu -> B Interactions Supported by Arene Coordination
M. Sircoglou, S. Bontemps, M. Mercy, K. Miqueu, S. Ladeira, N. Saffon, L. Maron, G. Bouhadir and D. Bourissou
Inorg. Chem. 49, 3983 – 3990

Olefin Epoxidation by H(2)O(2)/MeCN Catalysed by Cyclopentadienyloxidotungsten(VI) and Molybdenum(VI) Complexes : Experiments and Computations
C. Dinoi, M. Ciclosi, E. Manoury, L. Maron, L. Perrin and R. Poli
Chem. A Eur. J. 16, 9572 – 9584

A Theoretical Study of Uranium(IV) Bis-Methyl Complexes : Towards the Predictive Formation of a Transient Uranium(IV) Carbene Complex
A. Yahia, L. Castro and L. Maron
Chem. A Eur. J. 16, 5564 – 5567

A Joint Experimental/Theoretical Investigation of the Statistical Olefin/Conjugated Diene Copolymerization Catalyzed by a Hemi-Lanthanidocene [(Cp*)(BH(4))LnR]
L. Perrin, F. Bonnet, T. Chenal, M. Visseaux and L. Maron
Chem. A Eur. J. 16, 11376 – 11385

Hypervalent Silicon Compounds by Coordination of Diphosphine-Silanes to Gold
P. Gualco, M. Mercy, S. Ladeira, Y. Coppel, L. Maron, A. Amgoune, D. Bourissou
Chem. A Eur. J. 16, 10808 – 10817

A DFT study of the reactivity of actinidocenes (U, Np and Pu) with pyridine and pyridine N-oxide derivatives
L. Castro, A. Yahia and L. Maron
Dalton. Trans. 39, 6682 – 6692

The reaction of bis(1,2,4-tri-t-butylcyclopentadienyl)ceriumbenzyl, Cp’(2)CeCH(2)Ph, with methylhalides : a metathesis reaction that does not proceed by a metathesis transition state
E. L. Werkema, R. A. Andersen, L. Maron and O. Eisenstein
Dalton. Trans. 39, 6648 – 6660

Hydrogen fluoride adduct of an ambiphilic phosphine-borane : NMR characterization and theoretical analysis of the bonding situation
S. Moebs-Sanchez, N. Saffon, G. Bouhadir, L. Maron and D. Bourissou
Dalton. Trans. 39, 4417 – 4420

Catalytic hydrosilylation of olefins with organolanthanide complexes : A DFT study. Part II : Influence of the substitution on olefin and silane
N. Barros, O. Eisenstein and L. Maron
Dalton. Trans. 39, 10757 – 10767

Catalytic hydrosilylation of olefins with organolanthanides : a DFT study. Part I : Hydrosilylation of propene by SiH(4)
N. Barros, O. Eisenstein and L. Maron
Dalton . Trans. 39, 10749 – 10756

Synthesis of a 1-boratabenzene-(2,3,4,5-tetramethylphosphole) : towards a planar monophosphole
G. Belanger-Chabot, P. Rioux, L. Maron, F.-G. Fontaine
Chem. Com. 49, 6816 – 6818

Insertion of Pyridine into the Calcium Allyl Bond : Regioselective 1,4-Dihydropyridine Formation and C-H Bond Activation
P. Jochmann, T. S. Dols, T. P. Spaniol, L. Perrin, L. Maron and J. Okuda
Angew. Chem. Int. Ed., 49, 7795 – 7798

Reaction of Singlet Dioxygen with Phosphine Borane Derivatives : From Transient Phosphine Peroxides to Crystalline Peroxoboronates
S. Porcel, G. Bouhadir, N. Saffon, L. Maron and D. Bourissou
Angew. Chem. Int. Ed., 49, 6186 – 6189

A DFT study of the reactivity of Cp(2)AnMe(2) with pyridine N-oxide : Towards a predicted different reactivity of U/Pu and Np
L. Castro, A. Yahia and L. Maron
Comptes Rendus Chimie, 13, 870 – 875

Ortho-metalation of pyridines by cationic yttrium methyl complexes
M. U. Kramer, A. Yahia, L. Maron and J. Okuda
Comptes Rendus Chimie, 13, 626 – 632

DFT Investigation of the Tacticity Control during Styrene Polymerization Catalyzed by Single-Component Allyl ansa-Lanthanidocenes {(C(5)H(4)CMe(2)(9-C(13)H(8))}Ln(C(3)H(5))
L. Perrin, E. Kirillov, J.-F. Carpentier and L. Maron
Macromol., 43, 6330 – 6336

Ring-Opening Polymerization of rac-Lactide by Bis(phenolate)amine-Supported Samarium Borohydride Complexes : An Experimental and DFT Study
H. Dyer, S. Huijser, N. Susperregui, F. Bonnet, A. D. Schwarz, R. Duchateau, L. Maron and P. Mountford
Organometallics, 29, 3602 – 3621

Ring-Opening Polymerization of epsilon-Caprolactone Catalyzed by Sulfonic Acids : Computational Evidence for Bifunctional Activation
N. Susperregui, D. Delcroix, B. Martin-Vaca, D. Bourissou and L. Maron
J. Org. Chem. 75, 6581 – 6587

Tricarbonyl Re(I) Complexes from Functionalised Pyridine-Triazole Derivatives : From Mononuclear to Unexpected Dimeric Complexes
A. Boulay, A. Seridi, C. Zedde, S. Ladeira, C. Picard, L. Maron, and E. Benoist
Eur. J. Inorg. Chem. 32, 5058 – 5062

Probing the stereo-electronic properties of cationic rhodium complexes bearing chiral diphosphine ligands by (103)Rh NMR
A. Fabrello, C. Dinoi, L. Perrin, P. Kalck, L. Maron, M. Urrutigoity and O. Dechy-Cabaret
Magnetic Resonance in Chemistry, 48, 848 – 856

Carbonate Formation from CO(2) via Oxo versus Oxalate Pathway : Theoretical Investigations into the Mechanism of Uranium-Mediated Carbonate Formation
L. Castro, O. Lam, S. C. Bart, K. Meyer and L. Maron
Organometallics, 29, 5504 – 5510

Bridging Silyl Groups in sigma-Bond Metathesis and [1,2]-Shifts. Experimental and Computational Study of the Reaction between Cerium Metallocenes and MeOSiMe(3)
E. L. Werkema, A. Yahia, L. Maron, O. Eisenstein and R. A. Andersen
Organometallics, 29, 5103 – 5110

C-C coupling reaction of pyridine derivatives at the dimethyl rare-earth metal cation [YMe(2)(THF)(5)](+) : A DFT investigation
A. Yahia, M. U. Kramer, J. Okuda and L. Maron
J. Org, Chem. 695, 2789 – 2793

Uranyl oxo activation and functionalization by metal cation coordination
P. L. Arnold, A.-F. Pecharman, E. Hollis, A. Yahia, L. Maron, S. Parsons and J. B. Simon
Nature Chemistry, 2, 1056 – 1061

Bis(dimethylsilyl)amide Complexes of the Alkaline-Earth Metals Stabilized by beta-Si-H Agostic Interactions : Synthesis, Characterization, and Catalytic Activity
Y. Sarazin, D. Rosca, V. Poirier, T. Roisnel, A. Silvestru, L. Maron, J.-F. Carpentier
Organometallics, 29, 6569 – 6577

Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of MethylSubstituted Bipyridines
C. H. Booth, D. Kazhdan, E. L. Werkema, M. D. Walter, W. W. Lukens, E. D. Bauer,Y. J. Hu, L. Maron, O. Eisenstein, M. Head-Gordon and R. A. Andersen
J. Am. Che. Soc. 132, 17537 – 17549

Nickel Complexes with Bis(8-quinolyl)silyl Ligands. An Unusual Ni3Si2 Cluster Containing Six-Coordinate Silicon
J. Yang, I. Del Rosal, M. Fasulo, P. Sangtrirutnugul, L. Maron, T. Don Tilley
ORGANOMETALLICS, VL 29, IS 21, 5544 – 5550

Modelling the influence of hydrogen bond network on chemical shielding tensors description. GIAO-DFT study of WALP23 transmembrane alpha-helix as a test case
L. Rougier, A. Milon, V. Reat, F. Jolibois,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, V 12, IS 26, 6999-7008

Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule
A. Ramirez-Solis, F. Jolibois, L. Maron
CHEMICAL PHYSICS LETTERS, VL 485, IS 1-3, 16-20

Order Parameters of a Transmembrane Helix in a Fluid Bilayer : Case Study of a WALP Peptide
A. Holt, L. Rougier, V. Reat, F. Jolibois, O. Saurel, J. Czaplicki, J. A. Killian, A. Milon
BIOPHYSICAL JOURNAL, VL 98, IS 9, 1864-1872

Hydrido-Ruthenium Cluster Complexes as Models for Reactive Surface Hydrogen Species of Ruthenium Nanoparticles. Solid-State H-2 NMR and Quantum Chemical Calculations
T. Gutmann, B. Walaszek, Y. P. Xu, M. Wachtler, I. del Rosal, A. Grunberg, R. Poteau, R. Axet, G. Lavigne, B. Chaudret, H. H. Limbach, G. Buntkowsky
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VL 132, IS 33, 11759 – 11767

Grafting of lanthanide complexes on silica surfaces : a theoretical investigation
I. Del Rosal, I. C. Gerber, R. Poteau, L. Maron
The journal of physical chemistry. A, VL 114, IS 21, 6322

A first-principles study on magnetic coupling between carbon adatoms on graphene
I. C. Gerber, A. V. Krasheninnikov, A. S. Foster, R. M. Nieminen
NEW JOURNAL OF PHYSICS, VL 12, 113021

Année / Year 2009

Gold-Silane and Gold-Stannane Complexes : Saturated Molecules as sigma-Acceptor Ligands
P. Gualco, T.-P. Lin, M. Sircoglou, M. Mercy, S. Ladeira, G. Bouhadir, L. M. Perez, A. Amgoune, L. Maron, F. P. Gabbai, D. Bourissou
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, VL 48, IS 52, 9892 – 9895

[(IMes)(2)Pt(H)(ClBC5H4SiMe3)] : a Borabenzene-Platinum Adduct with an Unusual Pt-Cl-B Interaction
A. Languerand, S. S. Barnes, G. Belanger-Chabot, L. Maron, P. Berrouard, P. Audet, F.-G. Fontaine
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, VL 48, IS 36, 6695 – 6698, 2009

Bis(allyl)calcium
P. Jochmann, T. S. Dols, T. R. Spaniol, L. Perrin, L. Maron, J. Okuda
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, VL 48, IS 31, 5715 – 5719

Bond Activations of PhSiH3 by CP2SmH : A Mechanistic Investigation by the DFT Method
L. Perrin, L. Maron, O. Eisenstein, T. Don Tilley
ORGANOMETALLICS, VL 28, IS 13, 3767 – 3775

2,6-Bis(imidazol-2-ylidene)pyridine Complexes of Lanthanoides : A Theoretical Study of the Bonding Situation and Selective Complexation
L. Maron, D. Bourissou
ORGANOMETALLICS, VL 28, IS 13, 3686 – 3690

The Bond between CO and Cp ’ U-3 in Cp ’ U-3(CO) Involves Back-bonding from the Cp ’ U-3 Ligand-Based Orbitals of pi-Symmetry, where Cp ’ Represents a Substituted Cyclopentadienyl Ligand
L. Maron, O. Eisenstein, R. A. Andersen
ORGANOMETALLICS, VL 28, IS 13, 3629 – 3635

Ionic-Type Reactivity of 1,3-Dibora-2,4-diphosphoniocyclobutane-1,3-diyls : Regio- and Stereoselective Addition of Hydracids
G. Fuks, N. Saffon, L. Maron, G. Bertrand, D. Bourissou
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VL 131, IS 38, 13681 – 13689

A DFT study of the reactions of O-3 with Hg degrees or Br-
L. Castro, A. Dommergue, C. Ferrari, L. Maron, Laurent
ATMOSPHERIC ENVIRONMENT, VL 43, IS 35, 5708 – 5711

Theoretical proposal for an organometallic route to cis-peptides
R. Chaudret, G. Trinquier, R. Poteau, L. Maron
NEW JOURNAL OF CHEMISTRY, VL 33, IS 9, 1833 – 1836

Effect of doping on the radial breathing mode in carbon nanotubes
I. A. Gerber, P. Puech, A. Gannouni, W. S. Bacsa
NANOTECH CONFERENCE & EXPO 2009, VOL 1, TECHNICAL PROCEEDINGS, BP 621, EP 624

Where does Hydrogen Adsorb on Ru Nanoparticles ? A Powerful Joint H-2 MAS-NMR/DFT Approach
L. A. Truflandier, I. Del Rosal, B. Chaudret, R. Poteau, I. C. Gerber
CHEMPHYSCHEM, VL 10, IS 17, 2939 – 2942

Multicentered Effective Group Potentials : ligand-field effects in organometallic clusters and dynamical study of chemical reactivity
Ch. Raynaud, I. del Rosal, L. Maron, F. Jolibois, and R. Poteau
Theo. Chem. Acc., to be published, DOI : 10.1007/s00214-009-0615-z

DFT 2H quadrupolar coupling constants of ruthenium complexes : a good probe of the coordination of hydrides in conjuction with experiments
I. del Rosal, T. Gutmann, L. Maron, F. Jolibois, B. Chaudret, B. Walaszek, H.-H. Limbach, R. Poteau, and G. Buntkowsky
Phys. Chem. Chem. Phys. 11, 5657–5663 (2009)

Hydrogen for x-group exchange in CH3X (X = Cl, Br, I, OMe, and NMe2) by monomeric [1,2,4-(Me3C)(3)C5H2](2)CeH : Experimental and computational support for a carbenoid mechanism
E. L. Werkema, R. A. Andersen, A. Yahia, L. Maron, and O. Eisenstein
Organometallics 28, 3173–3185 (2009).

Gold(i) complexes of phosphanyl gallanes : From interconverting to separable coordination isomers
M. Sircoglou, M. Mercy, N. Saffon, Y. Coppel, G. Bouhadir, L. Maron, and D. Bourissou
Angew. Chem., Int. ed. Eng. 48, 3454–3457 (2009)

Decamethylytterbocene complexes of bipyridines and diazabutadienes : Multiconfigurational ground states and open-shell singlet formation
C. H. Booth, M. D. Walter, D. Kazhdan, Y.-J. Hu, W. W. Lukens, E. D. Bauer, L. Maron, O. Eisenstein, and R. A. Andersen
J. Am. Chem. Soc. 131, 6480–6491 (2009).

Influence of nitrogen doping on the radial breathing mode in carbon nanotubes
I. C. Gerber, P. Puech, A. Gannouni, and W. Bacsa
Phys. Rev. B 79, 075423 (2009).

Ab initio molecular dynamics studies on the lowest triplet and singlet potential surfaces of the azide cation : Anharmonic effects on the vibrational spectra of linear and cyclic N-3(+)
F. Jolibois, L. Maron, and A. Ramirez-Solis
J. Mol. Struct. Theochem 899, 9–17 (2009).

Can 1,3-butadiene be catalytically hydrophosphinated in the presence of Cp2EuH ? A DFT investigation
M. Mercy and L. Maron
Dalton Trans. pages 3014–3025 (2009).

2-Indenylidene Pincer Complexes of Zirconium and Palladium
P. Oulie, N. Nebra, N. Saffon, L. Maron, B. Martin-Vaca, and D. Bourissou
J. Am. Chem. Soc. 131, 3493–3498 (2009).

On the Initiation Mechanism of Syndiospecific Styrene Polymerization Catalyzed by Single-Component ansa-Lanthanidocenes
L. Perrin, Y. Sarazin, E. Kirillov, J.-F. Carpentier, and L. Maron
Chem. Eur. J. 15, 3773–3783 (2009).

Evaluation of new thiadiazoles and benzothiazoles as potential radioprotectors : Free radical scavenging activity in vitro and theoretical studies (QSAR, DFT)
C. Prouillac, P. Vicendo, J.-C. Garrigues, R. Poteau, and G. Rima
Free Radical Biol. Med. 46, 1139–1148 (2009).

Ligand effect on the NMR, vibrational and structural properties of tetra- and hexanuclear ruthenium hydrido clusters : a theoretical investigation
I. del Rosal, F. Jolibois, L. Maron, K. Philippot, B. Chaudret, and R. Poteau
Dalton Trans. pages 2142–2156 (2009).

Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation
J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, and J. G. Angyan
Phys. Rev. Lett. 102, 096404 (2009).

A DFT study of the single electron reduction and silylation of the U-O bond of the uranyl dication in a macrocyclic environment
A. Yahia, P. L. Arnold, J. B. Love, and L. Maron
Chem. Comm. pages 2402–2404 (2009).

Is Thorium a d Transition Metal or an Actinide ? An Answer from a DFT Study of the Reaction between Pyridine N-Oxide and Cp2M(CH3)(2) with M = Zr, Th, and U
A. Yahia and L. Maron
Organometallics 28, 672–679 (2009).

Année / Year 2008

DFT investigation of the catalytic hydromethylation of olefins by scandocenes. 2. Influence of the ansa ligand on propene and isobutene hydromethylation
N. Barros, O. Eisenstein, L. Maron, and T. D. Tilley
Organometallics 27, 2252–2257 (2008).

A DFT study of the mechanism of polymerization of epsilon-caprolactone initiated by organolanthanide borohydride complexes
N. Barros, P. Mountford, S. M. Guillaume, and L. Maron
Chem. Eur. J. 14, 5507–5518 (2008).

New insights into the polymerization of methyl methacrylate initiated by rare-earth borohydride complexes : A combined experimental and computational approach
N. Barros, M. Schappacher, P. Dessuge, L. Maron, and S. M. Gullaume
Chem. Eur. J. 14, 1881–1890 (2008).

Metallaboratranes derived from a triphosphanyl-borane : Intrinsic C-3 symmetry supported by a Z-type ligand
S. Bontemps, G. Bouhadir, W. Gu, M. Mercy, C.-H. Chen, B. M. Foxman, L. Maron, O. V. Ozerov, and D. Bourissou
Angew. Chem., Int. ed. Eng. 47, 1481–1484 (2008).

Synthesis and Reactivity of [Penta(4-halogenophenyl)cyclopentadienyl]-[hydrotris(indazolyl)borat o]ruthenium(II) Complexes : Rotation-Induced Fosbury Flop in an Organometallic Molecular Turnstile
A. Carella, J.-P. Launay, R. Poteau, and G. Rapenne
Chem. Eur. J. 14, 8147–8156 (2008).

Propensity for local folding induced by the urea fragment in short-chain oligomers
L. Fischer, C. Didierjean, F. Jolibois, V. Semetey, J. M. Lozano, J.-P. Briand, M. Marraud, R. Poteau, and G. Guichard
Org. Biomol. Chem. 6, 2596–2610 (2008).

The effect of ketoconazole on the pharmacokinetics and pharmacodynamics of ixabepilone : A first in class epothilone B analogue in late-phase clinical development
S. Goel, M. Cohen, S. N. Coemezoglu, L. Perrin, F. Andre, D. Jayabalan, L. Lacono, A. Comprelli, V. T. Ly, D. Zhang, C. Xu, W. G. Humphreys, H. McDaid, G. Goldberg, S. B. Horwitz, and S. Mani
Clin. Cancer Res. 14, 2701–2709 (2008).

Linear uranium complexes X2UL5 with L=cyanide, isocyanate : DFT evidence for similarities between uranyl (X = O) and uranocene (X = Cp) derivatives
N. Iche-Tarrat, N. Barros, C. J. Marsden, and L. Maron
Chem. Eur. J. 14, 2093–2099 (2008).

Cationic Methyl Complexes of the Rare-Earth Metals : An Experimental and Computational Study on Synthesis, Structure, and Reactivity
M. U. Kramer, D. Robert, S. Arndt, P. M. Zeimentz, T. P. Spaniol, A. Yahia, L. Maron, O. Eisenstein, and J. Okuda
Inorg. Chem. 47, 9265–9278 (2008).

How Elementary Mercury Reacts in the Presence of Halogen Radicals and/or Halogen Anions : A DFT Investigation
L. Maron, A. Dommergue, C. Ferrari, M. Delacour-Larose, and X. Fain
Chem. Eur. J. 14, 8322–8329 (2008).

Estimating the “Steric clash” at cis peptide bonds
S. Mathieu, R. Poteau, and G. Trinquier
J. Phys. Chem. B 112, 7894–7902 (2008).

Tracking reactive intermediates in phosphine-promoted reactions with ambiphilic phosphino-boranes
S. Moebs-Sanchez, G. Bouhadir, N. Saffon, L. Maron, and D. Bourissou
Chem. Comm. pages 3435–3437 (2008).

Rare-earth metal alkyl and hydride complexes stabilized by a cyclen-derived [NNNN] macrocyclic ancillary ligand
M. Ohashi, M. Konkol, I. del Rosal, R. Poteau, L. Maron, and J. Okuda
J. Am. Chem. Soc. 130, 6920+ (2008).

Metabolism of Phenylahistin Enantiomers by Cytochromes P450 : A Possible Explanation for Their Different Cytotoxicity Metabolism of Phenylahistin Enantiomers by Cytochromes P450 : A Possible Explanation for Their Different Cytotoxicity
L. Perrin, C. Aninat, V. Hamon, Y. Hayashi, C. Abadie, B. Heyd, F. Andre, and M. Delaforge
Drug Metab. Disp. 36, 2381–2392 (2008).

DFT calculations of H-1 and C-13 NMR chemical shifts in transition metal hydrides
I. del Rosal, L. Maron, R. Poteau, and F. Jolibois
Dalton Trans. pages 3959–3970 (2008).

Group 10 and 11 Metal Boratranes (Ni, Pd, Pt, CuCl, AgCl, AuCl, and Au+) Derived from a Triphosphine-Borane
M. Sircoglou, S. Bontemps, G. Bouhadir, N. Saffon, K. Miqueu, W. Gu, M. Mercy, C.-H. Chen, B. M. Foxman, L. Maron, O. V. Ozerov, and D. Bourissou
J. Am. Chem. Soc. 130, 16729–16738 (2008).

Année / Year 2007

Single but stronger UO, double but weaker UNMe bonds : The tale told by Cp2UO and Cp2UNR
N. Barros, D. Maynau, L. Maron, O. Eisenstein, G. Zi, and R. A. Andersen
Organometallics 26, 5059–5065 (2007).

London dispersion forces by range-separated hybrid density functional with second order perturbational corrections : The case of rare gas complexes
I. C. Gerber and J. G. Angyan
J. Chem. Phys. 126, 044103 (2007).

Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids
I. C. Gerber, J. G. Angyan, M. Marsman, and G. Kresse
J. Chem. Phys. 127, 054101 (2007).

Ab initio molecular dynamics evidence of a new stable symmetric C-s structure for N(OH)(3)
F. Jolibois, L. Maron, and A. Ramirez-Solis
Chem. Phys. Lett. 435, 34–38 (2007).

Lanthanide complexes of amino-carbenes : On the samarium-carbene bond from DFT calculations
L. Maron and D. Bourissou
Organometallics 26, 1100–1103 (2007).

New nonsymmetric P(OH)(3) species. Comparison with the C-3 isomer and themochemistry at the DFT, MP2, and CCSD(T) levels of theory
L. Maron and A. Ramirez-Solis
J. Phys. Chem. A 111, 3173–3177 (2007).

A new non-symmetric N(OH)(3) species : Comparison with the C-3 species and thermochemistry at the HF, DFT, MP2, MP4 and CCSD(T) levels of theory
L. Maron and A. Ramirez-Solis
J. Mol. Struct. Theochem 802, 111–115 (2007).

The crucial role of the f electrons in the bent or linear configuration of uranium cyanido metallocenes
J. Maynadie, N. Barros, J.-C. Berthet, P. Thuery, L. Maron, and M. Ephritikhine
Angew. Chem., Int. ed. Eng. 46, 2010–2012 (2007).

Enforced eta(1)-fluorenyl and indenyl coordination to zirconium : Geometrically constrained and sterically expanded complexes derived from the bifunctional (FluPPh(2)NAr)(-) and (IndPPh(2)NAr)(-) ligands
P. Oulie, C. Freund, N. Saffon, B. Martin-Vaca, L. Maron, and D. Bourissou
Organometallics 26, 6793–6804 (2007).

Chemoselectivity in sigma bond activation by lanthanocene complexes from a DFT perspective : reactions of Cp(2)LnR (R = CH3, H, SiH3) with SiH4 and CH3-SiH3
L. Perrin, O. Eisenstein, and L. Maron
New. J. Chem. 31, 549–555 (2007).

All-cis helical polypeptides
R. Poteau and G. Trinquier
J. Org. Chem. 72, 8251–8258 (2007).

Amphiphilic organic ion pairs in solution : A theoretical study
V. Pradines, R. Poteau, and V. Pimienta
ChemPhysChem 8, 1524–1533 (2007).

Transition-metal complexes featuring z-type ligands : Agreement or discrepancy between geometry and d(n) configuration ?
M. Sircoglou, S. Bontemps, M. Mercy, N. Saffon, M. Takahashi, G. Bouhadir, L. Maron, and D. Bourissou
Angew. Chem., Int. ed. Eng. 46, 8583–8586 (2007).

Transient palladadiphosphanylcarbenes : Singlet carbenes with an “inverse” electronic configuration (p(pi)(2) instead of sigma(2)) and unusual transannular metal-carbene interactions (pi(C -> Pd) donation and sigma(Pd -> C) back-donation)
J. Vignolle, H. Gornitzka, L. Maron, W. W. Schoeller, D. Bourissou, and G. Bertrand
J. Am. Chem. Soc. 129, 978–985 (2007).

Reactions of monomeric [1,2,4-(Me3C)(3)C5H2](2)CeH and CO with or without H-2 : An experimental and computational study
E. L. Werkema, L. Maron, O. Eisenstein, and R. A. Andersen
J. Am. Chem. Soc. 129, 2529–2541 (2007).

Année / Year 2006

High-resolution C-13 NMR of sterols in model membrane
O. Soubias, F. Jolibois, A. Milon, and V. Reat
C. R. Chim. 9, 393–400, 19th GERM Congress, FRANCE, APR 04-08, 2005 (2006)

U(SMes*)(n), (n=3, 4) and Ln(SMes*)(3) (Ln = La, Ce, Pr, Nd) : Lanthanide(III)/actinide(III) differentiation in agostic interactions and an unprecedented eta(3) Ligation mode of the arylthiolate ligand, from x-ray diffraction and DFT analysis
M. Roger, N. Barros, T. Arliguie, P. Thuery, L. Maron, and M. Ephritikhine
J. Am. Chem. Soc. 128, 8790–8802 (2006)

Ab initio molecular dynamics simulation of the UV absorption spectrum of beta-ionone
C. Raynaud, R. Poteau, L. Maron, and F. Jolibois
J. Mol. Struct. Theochem 771, 43–50, 7th Triennial Conference of the World-Association-of-Theoretical-and-Computational-Chemists, Cape Town, SOUTH AFRICA, 2005 (2006).

A DFT study of stannane dehydrocoupling catalyzed by Cp2LaH
C. Raynaud, L. Perrin, and L. Maron
Organometallics 25, 3143–3151 (2006)

Berry pseudorotation mechanism for the interpretation of the F-19 NMR spectrum in PF5 by ab initio molecular dynamics simulations
C. Raynaud, L. Maron, J. P. Daudey, and F. Jolibois
ChemPhysChem 7, 407–413 (2006)

Ab initio dynamic study of the reaction of Cl2LaR (R = H, CH3) with H-2
C. Raynaud, J. P. Daudey, F. Jolibois, and L. Maron
J. Phys. Chem. A 110, 101–105 (2006)

The electronic spectrum of AgCl2 : Ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects
A. Ramirez-Solis, R. Poteau, and J. P. Daudey
J. Chem. Phys. 124, 034307 (2006)

Screened hybrid density functionals applied to solids
J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. Angyan
J. Chem. Phys. 124, 154709 (2006)

An electrochemical and DFT study on selected beta-diketiminato metal complexes
S. Ibrahim, A. Khvostov, M. Lappert, L. Maron, L. Perrin, C. Pickett, and A. Protchenko
Dalton Trans. pages 2591–2596 (2006)

Extraction of shape-consistent spin-orbit pseudo-potential from an effective spin-orbit parameter and application to the tellurium atom
E. Fromager, C. Teichteil, and L. Maron
Int. J. Quant. Chem. 106, 764–771, 5th European Conference on Computational Chemistry, La Londes les Maures, FRANCE, JUN 15-20, 2004 (2006)

Enforced eta(1)-fluorenyl coordination to rhodium(I) with the [FluPPh(2)NPh](-) ligand
C. Freund, N. Barros, H. Gornitzka, B. Martin-Vaca, L. Maron, and D. Bourissou
Organometallics 25, 4927–4930 (2006)

What can we do with an effective group potential ?
Y. Carissan, F. Bessac, F. Alary, J. Heully, and R. Poteau
Int. J. Quant. Chem. 106, 727–733, 5th European Conference on Computational Chemistry, La Londes les Maures, FRANCE, JUN 15-20, 2004 (2006)

DFT investigation of the catalytic hydromethylation of alpha-olefins by metallocenes. 1. Differences between scandium and lutetium in propene hydromethylation
N. Barros, O. Eisenstein, L. Maron, and T. D. Tilley
Organometallics 25, 5699–5708 (2006)

DFT studies of the methyl exchange reaction between Cp2M-CH3 or Cp* M-2-CH3 (Cp = C5H5, Cp*=C5Me5, M = Y, Sc, Ln) and CH4. Does M ionic radius control the reaction ?
N. Barros, O. Eisenstein, and L. Maron
Dalton Trans. pages 3052–3057 (2006)

Nanocrystalline lanthanide nitride materials synthesised by thermal treatment of amido and ammine metallocenes : X-ray studies and DFT calculations
U. Baisch, M. Zeuner, N. Barros, L. Maron, and W. Schnick
Chem. Eur. J. 12, 4785–4798 (2006)

Spherical harmonic expansion of short-range screened Coulomb interactions
J. Angyan, I. C. Gerber, and M. Marsman
J. Phys. A : Math. Gen. 39, 8613–8630 (2006)

Année / Year 2005

Determination of the orientation and dynamics of ergosterol in model membranes using uniform C-13 labeling and dynamically averaged C-13 chemical shift anisotropies as experimental restraints
O. Soubias, F. Jolibois, S. Massou, A. Milon, and V. Reat
Biophys. J. 89, 1120–1131 (2005).

Ab initio molecular dynamics : Plane waves vs. local basis - The role of energy cutoff on the convergence of molecular properties
C. Raynaud, L. Maron, F. Jolibois, J. P. Daudey, P. Esteves, and A. Ramirez-Solis
Chem. Phys. Lett. 414, 161–165 (2005)

1,4-vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface
C. Raynaud, J. P. Daudey, L. Maron, and F. Jolibois
J. Phys. Chem. A 109, 9646–9652 (2005).

Comparative studies of the spectroscopy of CUCl2 : DFT versus standard ab initio approaches
A. Ramirez-Solis, R. Poteau, A. Vela, and J. P. Daudey
J. Chem. Phys. 122, 164306 (2005)

Hydrogen for fluorine exchange in C6F6 and C6F5H by monomeric [1,3,4-(Me3C)(3)C5H2](2)CeH : Experimental and computational studies
L. Maron, E. Werkema, L. Perrin, O. Eisenstein, and R. Andersen
J. Am. Chem. Soc. 127, 279–292 (2005)

Absorption and solvatochromic properties of 2-methylisoindolin-1-one and related compounds : interplay between theory and experiments
F. Gutierrez, J. Trzcionka, R. Deloncle, R. Poteau, and N. Chouini-Lalanne
New. J. Chem. 29, 570–578 (2005)

Quantum chemistry-based interpretations on the lowest triplet state of luminescent lanthanides complexes. Part 2. Influence of the electrostatic interactions on the triplet state energy of terbium complexes
F. Gutierrez, C. Tedeschi, L. Maron, J. P. Daudey, J. Azema, P. Tisnes, C. Picard, and R. Poteau
J. Mol. Struct. Theochem 756, 151–162 (2005)

Theoretical study of Ln(III) complexes with polyaza-aromatic ligands : Geometries of [LnL(H2O)(n)](3+) complexes and successes and failures of TD-DFT
F. Gutierrez, C. Rabbe, R. Poteau, and J. P. Daudey
J. Phys. Chem. A 109, 4325–4330 (2005)

Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections
I. C. Gerber and J. Angyan
Chem. Phys. Lett. 416, 370–375 (2005)

Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections
I. C. Gerber and J. Angyan
Chem. Phys. Lett. 416, 370–375 (2005)

On the accuracy of one-component pseudopotential spin-orbit calculations
E. Fromager, L. Visscher, L. Maron, and C. Teichteil
J. Chem. Phys. 123, 164105 (2005).

Atomic spin-orbit pseudopotential definition and its relation to the different relativistic approximations
E. Fromager, C. Teichteil, and L. Maron
J. Chem. Phys. 123, 034106 (2005)

Cytochrome P450-mediated oxidation of glucuronide derivatives : Example of estradiol-17 beta-glucuronide oxidation to 2-hydroxyestradiol-17 beta-glucuronide by CYP2C8
M. Delaforge, A. Pruvost, L. Perrin, and F. Andre
Drug Metab. Disp. 33, 466–473 (2005)

van der Waals forces in density functional theory : Perturbational long-range electron-interaction corrections
J. Angyan, I. C. Gerber, A. Savin, and J. Toulouse
Phys. Rev. A 72, 012510 (2005)

Hydrogen for fluorine exchange in CH4-xFx by monomeric [1,2,4-(Me3C)(3)C5H2](2)CeH : Experimental and computational studies
E. Werkema, E. Messines, L. Perrin, L. Maron, O. Eisenstein, and R. Andersen
J. Am. Chem. Soc. 127, 7781–7795 (2005).

All-cis cyclic peptide
R.Poteau, G. Trinquier
Journal of the American Chemical Society, 127:13875-13889 (2005)

Thèses / Thesis

Année / Year 2013

Fonctionnalisation non covalente de structures nano-carbonées : une étude DFT
Tao Hu
Institut National des Sciences Appliquées de Toulouse

Année / Year 2012

Etude théorique de la structure et de la réactivité de complexes organométalliques de lanthanides et d’actinides : activation de petites molécule
Ludovic Castro
Université Toulouse III Paul Sabatier

Année / Year 2010

Etude théorique de la réactivité comparée de complexes d’organoactinides
Ahmed Yahia
Université Toulouse III

Coordination et Réactivité des ligands Bifonctionnels, une étude théorique
Maxime Mercy
Université Toulouse III

Dynamique et orientation de peptides transmembranaires : étude couplant calculs quantiques et rmn du solide
Léa Rougier
Université Toulouse III

Etude théorique de la polymérisation d’esters par voie organométallique et organique
Nicolas Susperregui
Université Toulouse III

Année / Year 2009

Modélisation de Nanoparticules produites par voie organométallique et de catalyseurs greffés : Structure, Spectroscopie, Réactivité
Iker Del Rosal
Université Toulouse III

Année / Year 2007

Etude théorique de la structure et de la réactivité de complexes organométalliques de lanthanides et d’actinides
Noémie Barros
Université Montpellier II

lien : http://www.irsamc.ups-tlse.fr/fichi...



Liste des brevets / Patents List