Département de chimie moléculaire

Water versus Acetonitrile Coordination to Uranyl. Effect of Chloride Ligands., Buhl, Michael, Sieffert Nicolas, Chaumont Alain, and Wipff Georges , Inorg. Chem., Volume 51, Number 3, p.1943–1952, (2012)

Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution., Buhl, Michael, Sieffert Nicolas, Chaumont Alain, and Wipff Georges , Inorg. Chem., Volume 50, Number 1, p.299–308, (2011)

Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations., Sieffert, Nicolas, and Wipff Georges , Dalt. Trans., Volume 44, Number 6, p.2623–2638, (2015)

Trans-cis C-Pd-C rearrangement in hemichelates., Werle, Christophe, Dohm Sebastian, Bailly Corinne, Karmazin Lydia, Ricard Louis, Sieffert Nicolas, Pfeffer Michel, Hansen Andreas, Grimme Stefan, and Djukic Jean-Pierre. , Dalt. Trans., Volume 46, Number 25, p.8125–8137, (2017)

Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations., Buhl, Michael, Sieffert Nicolas, and Wipff Georges , Dalt. Trans., Volume 43, Number 29, p.11129–11137, (2014)

Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species., Brites, Vincent, Cimas Alvaro, Spezia Riccardo, Sieffert Nicolas, Lisy James M., and Gaigeot Marie-Pierre. , J. Chem. Theory Comput., Volume 11, Number 3, p.871–883, (2015)

Speciation of La(III) Chloride Complexes in Water and Acetonitrile: A Density Functional Study., Buhl, Michael, Sieffert Nicolas, Partouche Aurelie, Chaumont Alain, and Wipff Georges , Inorg. Chem., Volume 51, Number 24, p.13396–13407, (2012)

Solvation of Sodium Chloride in the 1-Butyl-3-methyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid: A Molecular Dynamics Study., Sieffert, Nicolas, and Wipff Georges , J. Phys. Chem. B, Volume 111, Number 25, p.7253–7266, (2007)

Rhodium-Catalyzed Hydroformylation of 1-Hexene in an Ionic Liquid: A Molecular Dynamics Study of the Hexene/[BMI][PF6] Interface., Sieffert, Nicolas, and Wipff Georges , J. Phys. Chem. B, Volume 111, Number 18, p.4951–4962, (2007)

QSPR modeling of the AmIII/EuIII separation factor: how far can we predict?., Varnek, A, Fourches D, Sieffert Nicolas, Solov'ev V P., Hill C, and Lecomte M , Solvent Extr. Ion Exch., Volume 25, Number 1, p.1–26, (2007)

The Preparation and Structure of [Pt(S2N2)\P(OR)nR'3-n\}2] and [Pt(SeSN2)-\P(OMe)nPh3-n\}2] (n = 0-3).}, Waddell, Paul G., Slawin Alexandra M. Z., Sieffert Nicolas, Buehl Michael, and J Woollins Derek. , Eur. J. Inorg. Chem., Number 20, p.3185–3194, (2010)

Ordering of Imidazolium-Based Ionic Liquids at the $\alpha$-Quartz(001) Surface: A Molecular Dynamics Study., Sieffert, Nicolas, and Wipff Georges , J. Phys. Chem. C, Volume 112, Number 49, p.19590–19603, (2008)

Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study., Sieffert, Nicolas, and Buhl Michael. , Inorg. Chem., Volume 48, Number 11, p.4622–4624, (2009)

Molecular motions in a fluxional (η6-indenyl)tricarbonylchromium hemichelate: a density functional theory molecular dynamics study, Sieffert, Nicolas , Dalt. Trans., Volume 47, p.8906-8920, (2018)

Modelling uranyl chemistry in liquid ammonia from density functional theory, Sieffert, Nicolas, Thakkar Amol, and Buhl Michael , Chem. Commun., Volume 54, p.10431-10434, (2018)

Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations., Sieffert, Nicolas, Buhl Michael, Gaigeot Marie-Pierre, and Morrison Carole A. , J. Chem. Theory Comput., Volume 9, Number 1, p.106–118, (2013)

Importance of the Liquid-Liquid Interface in Assisted Ion Extraction: New Molecular Dynamics Studies of Cesium Picrate Extraction by a Calix[4]arene., Sieffert, Nicolas, Chaumont Alain, and Wipff Georges , J. Phys. Chem. C, Volume 113, Number 24, p.10610–10622, (2009)

On the Importance of the Aqueous Interface in the Multiphasic Rhodium Catalyzed Hydroformylation of Propene: a Molecular Dynamics Study., Sieffert, Nicolas, and Wipff Georges , J. Phys. Chem. C, Volume 112, Number 38, p.14891–14901, (2008)

Importance of interfacial adsorption in the biphasic hydroformylation of higher olefins promoted by cyclodextrins: a molecular dynamics study at the decene/water interface., Sieffert, Nicolas, and Wipff Georges , Chem. - A Eur. J., Volume 13, Number 7, p.1978–1990, S1978/1–S1978/23, (2007)

On the Importance of Decarbonylation as a Side-Reaction in the Ruthenium-Catalysed Dehydrogenation of Alcohols: A Combined Experimental and Density Functional Study., Sieffert, Nicolas, Reocreux Romain, Lorusso Patrizia, Cole-Hamilton David J., and Buehl Michael. , Chem. - A Eur. J., Volume 20, Number 14, p.4141–4155, (2014)

Hydrogen Generation from Alcohols Catalyzed by Ruthenium-Triphenylphosphine Complexes: Multiple Reaction Pathways., Sieffert, Nicolas, and Buehl Michael. , J. Am. Chem. Soc., Volume 132, Number 23, p.8056–8070, (2010)

High energy conformers of M+(APE)(H2O)0-1Ar0-1 clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopy., Brites, V, Nicely A L., Sieffert Nicolas, Gaigeot M.-P., and Lisy J M. , Phys. Chem. Chem. Phys., Volume 16, Number 26, p.13086–13095, (2014)

First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3)., Sieffert, Nicolas, Kendrick Thomas, Tiana Davide, and Morrison Carole A. , Dalt. Trans., Volume 44, Number 9, p.4259–4270, (2015)

Evidence of a Donor-Acceptor (Ir-H)→SiR3 Interaction in a Trapped Ir(III) Silane Catalytic Intermediate., Hamdaoui, Mustapha, Ney Marjolaine, Sarda Vivien, Karmazin Lydia, Bailly Corinne, Sieffert Nicolas, Dohm Sebastian, Hansen Andreas, Grimme Stefan, and Djukic Jean-Pierre. , Organometallics, Volume 35, Number 13, p.2207–2223, (2016)

Enantioselective Arylation of N-Tosylimines by Phenylboronic Acid Catalysed by a Rhodium/Diene Complex: Reaction Mechanism from Density Functional Theory., Sieffert, Nicolas, Boisson Julien, and Py Sandrine , Chem. Eur. J., Volume 21, Number 27, p.9753–9768, (2015)

Effect of Counterions on the Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study., Buhl, Michael, Schreckenbach Georg, Sieffert Nicolas, and Wipff Georges , Inorg. Chem., Volume 48, Number 21, p.9977–9979, (2009)

The effect of a solvent modifier in the cesium extraction by a calix[4]arene: a molecular dynamics study of the oil phase and the oil-water interface., Sieffert, Nicolas, and Wipff Georges , Phys. Chem. Chem. Phys., Volume 9, Number 28, p.3763–3775, (2007)

Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution., Buehl, Michael, Sieffert Nicolas, Golubnychiy Volodymyr, and Wipff Georges , J. Phys. Chem. A, Volume 112, Number 11, p.2428–2436, (2008)

Density functional study of aqueous uranyl(VI) fluoride complexes., Buehl, Michael, Sieffert Nicolas, and Wipff Georges , Chem. Phys. Lett., Volume 467, Number 4-6, p.287–293, (2009)

Comparing an Ionic Liquid to a Molecular Solvent in the Cesium Cation Extraction by a Calixarene: A Molecular Dynamics Study of the Aqueous Interfaces., Sieffert, Nicolas, and Wipff Georges , J. Phys. Chem. B, Volume 110, Number 39, p.19497–19506, (2006)

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, Lorusso, Patrizia, Ahmad Shahbaz, Brill(née Schmid) Karin, Cole-Hamilton David J., Sieffert Nicolas, and Buhl Michael , ChemCatChem, Volume 12, p.2995-3009, (2020)

The [BMI][Tf2N] Ionic Liquid/Water Binary System: A Molecular Dynamics Study of Phase Separation and of the Liquid-Liquid Interface., Sieffert, Nicolas, and Wipff Georges , J. Phys. Chem. B, Volume 110, Number 26, p.13076–13085, (2006)

Alkali Cation Extraction by Calix[4]crown-6 to Room-Temperature Ionic Liquids. The Effect of Solvent Anion and Humidity Investigated by Molecular Dynamics Simulations., Sieffert, Nicolas, and Wipff Georges , J. Phys. Chem. A, Volume 110, Number 3, p.1106–1117, (2006)

Adsorption at the Liquid-Liquid Interface in the Biphasic Rhodium-Catalyzed Hydroformylation of 1-Hexene in Ionic Liquids: A Molecular Dynamics Study., Sieffert, Nicolas, and Wipff Georges , J. Phys. Chem. C, Volume 112, Number 16, p.6450–6461, (2008)

Adsorption at the Liquid-Liquid Interface in the Biphasic Rhodium Catalyzed Hydroformylation of Olefins Promoted by Cyclodextrins: A Molecular Dynamics Study., Sieffert, Nicolas, and Wipff Georges , J. Phys. Chem. B, Volume 110, Number 9, p.4125–4134, (2006)