Département de chimie moléculaire

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)