Search Results - "Sieffert, Nicolas"

Hydrogen Generation from Alcohols Catalyzed by Ruthenium−Triphenylphosphine Complexes: Multiple Reaction Pathways by Sieffert, Nicolas, Bühl, Michael

“…We report a comprehensive density functional theory (DFT) study of the mechanism of the methanol dehydrogenation reaction catalyzed by [RuH2(H2)(PPh3)3]. Using…”
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Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations by Sieffert, Nicolas, Bühl, Michael, Gaigeot, Marie-Pierre, Morrison, Carole A

“…We present a comparative study of computational protocols for the description of liquid methanol from ab initio molecular dynamics simulations, in view of…”
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Comparing an Ionic Liquid to a Molecular Solvent in the Cesium Cation Extraction by a Calixarene:  A Molecular Dynamics Study of the Aqueous Interfaces by Sieffert, Nicolas, Wipff, Georges

“…We report a molecular dynamics (MD) study of the interfacial behavior of key partners involved in the Cs+ cation extraction by a calix[4]arene-crown-6 host…”
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Solvation of Sodium Chloride in the 1-Butyl-3-methyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid:  A Molecular Dynamics Study by Sieffert, Nicolas, Wipff, Georges

“…We report molecular dynamics studies on the solvation of sodium chloride in the 1-butyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide ionic liquid…”
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Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species by Brites, Vincent, Cimas, Alvaro, Spezia, Riccardo, Sieffert, Nicolas, Lisy, James M, Gaigeot, Marie-Pierre

“…Combined theoretical DFT-MD and RRKM methodologies and experimental spectroscopic infrared predissociation (IRPD) strategies to map potential energy surfaces…”
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Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations by Sieffert, Nicolas, Wipff, Georges

“…We report DFT static and dynamic studies on uranyl complexes [UO(2)(NO(3))x(H(2)O)(y)L(z)](2-x) involved in the uranyl extraction from water to an "oil" phase…”
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Ordering of Imidazolium-Based Ionic Liquids at the α-Quartz(001) Surface: A Molecular Dynamics Study by Sieffert, Nicolas, Wipff, Georges

“…We report a molecular dynamics study of ionic liquids (ILs) at the α-quartz(001) surface. The studied ILs are based on the 1-butyl-3-methylimidazolium (BMI+)…”
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Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study by Sieffert, Nicolas, Bühl, Michael

“…The binding enthalpy of a triphenylphosphine ligand in Ru(CO)Cl(PPh3)3(CHCHPh) is studied with “standard” (BP86 and B3LYP), dispersion-corrected (B3LYP-D and…”
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Enantioselective Arylation of N-Tosylimines by Phenylboronic Acid Catalysed by a Rhodium/Diene Complex: Reaction Mechanism from Density Functional Theory by Sieffert, Nicolas, Boisson, Julien, Py, Sandrine

“…A DFT study of the reaction mechanism of the rhodium‐catalysed enantioselective arylation of (E)‐N‐propylidene‐4‐methyl‐benzenesulfonamide by phenylboronic…”
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Importance of Interfacial Adsorption in the Biphasic Hydroformylation of Higher Olefins Promoted by Cyclodextrins: A Molecular Dynamics Study at the Decene/Water Interface by Sieffert, Nicolas, Wipff, Georges

“…We report herein a molecular dynamics study of the main species involved in the hydroformylation of higher olefins promoted by cyclodextrins in 1‐decene/water…”
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Adsorption at the Liquid−Liquid Interface in the Biphasic Rhodium-Catalyzed Hydroformylation of 1-Hexene in Ionic Liquids: A Molecular Dynamics Study by Sieffert, Nicolas, Wipff, Georges

“…We report a molecular dynamics study of the phase separation of binary 1-hexene/[BMI][PF6] ionic liquid (IL) random mixtures containing four widely used…”
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Rhodium-Catalyzed Hydroformylation of 1-Hexene in an Ionic Liquid:  A Molecular Dynamics Study of the Hexene/[BMI][PF6] Interface by Sieffert, Nicolas, Wipff, Georges

“…We report a molecular dynamics study of biphasic systems involved in the rhodium-catalyzed hydroformylation of 1-hexene in the 1-butyl-3-methyl-imidazolium…”
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Evidence of a Donor–Acceptor (Ir–H)→SiR3 Interaction in a Trapped Ir(III) Silane Catalytic Intermediate by Hamdaoui, Mustapha, Ney, Marjolaine, Sarda, Vivien, Karmazin, Lydia, Bailly, Corinne, Sieffert, Nicolas, Dohm, Sebastian, Hansen, Andreas, Grimme, Stefan, Djukic, Jean-Pierre

“…The ionic iridacycle [(2-phenylenepyridine-κN,κC)­IrCp*­(NCMe)]­[BArF24] ([2]­[BArF24]) displays a remarkable capability to catalyze the O-dehydrosilylation of…”
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Importance of the Liquid−Liquid Interface in Assisted Ion Extraction: New Molecular Dynamics Studies of Cesium Picrate Extraction by a Calix[4]arene by Sieffert, Nicolas, Chaumont, Alain, Wipff, Georges

“…We report a molecular dynamics study of key species involved in the liquid−liquid extraction of the cesium picrate salt by an important extractant molecule L…”
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On the Importance of Decarbonylation as a Side-Reaction in the Ruthenium-Catalysed Dehydrogenation of Alcohols: A Combined Experimental and Density Functional Study by Sieffert, Nicolas, Réocreux, Romain, Lorusso, Patrizia, Cole-Hamilton, David J., Bühl, Michael

“…We report a density functional study (B97‐D2 level) of the mechanism(s) operating in the alcohol decarbonylation that occurs as an important side‐reaction…”
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Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution by Bühl, Michael, Sieffert, Nicolas, Chaumont, Alain, Wipff, Georges

“…Optimizations at the BLYP and B3LYP levels are reported for mixed uranyl-water/acetonitrile complexes [UO2(H2O)5−n (MeCN) n ]2+ (n = 0−5), in both the gas…”
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Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution by Bühl, Michael, Sieffert, Nicolas, Golubnychiy, Volodymyr, Wipff, Georges

“…Mixed uranyl aquo chloro complexes of the type [UO2(H2O) x Cl y ]2- y (y = 1, 2, 3, 4; x + y = 4, 5) have been optimized at the BLYP, BP86, and B3LYP levels of…”
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On the Importance of the Aqueous Interface in the Multiphasic Rhodium Catalyzed Hydroformylation of Propene: a Molecular Dynamics Study by Sieffert, Nicolas, Wipff, Georges

“…We report a molecular dynamics study of propene/water biphasic systems involved in the hydroformylation of propene catalyzed by water soluble rhodium complexes…”
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On the Catalytic Activity of [RuH2(PPh3)3(CO)] (PPh3=triphenylphosphine) in Ruthenium‐Catalysed Generation of Hydrogen from Alcohols: a Combined Experimental and DFT study by Lorusso, Patrizia, Ahmad, Shahbaz, Brill (née Schmid), Karin, Cole‐Hamilton, David J., Sieffert, Nicolas, Bühl, Michael

“…Using density functional theory calculations (at the B97‐D2//BP86 level) and measurements of kinetic isotope effects, we explored the mechanism of…”
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Water versus Acetonitrile Coordination to Uranyl. Effect of Chloride Ligands by Bühl, Michael, Sieffert, Nicolas, Chaumont, Alain, Wipff, Georges

“…Optimizations at the BLYP and B3LYP levels are reported for the mixed uranyl chloro/water/acetonitrile complexes [UO2Cl n (H2O) x (MeCN)5–n−x ]2–n (n = 1–3)…”
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