Département de chimie moléculaire

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)

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)

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)

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)

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)

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)

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)

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)