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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,
, 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.,
, Inorg. Chem., Volume 48, Number 21, p.9977–9979, (2009)
Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations.,
, J. Chem. Theory Comput., Volume 9, Number 1, p.106–118, (2013)
Modelling uranyl chemistry in liquid ammonia from density functional theory,
, Chem. Commun., Volume 54, p.10431-10434, (2018)
Speciation of La(III) Chloride Complexes in Water and Acetonitrile: A Density Functional Study.,
, 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.,
, 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.,
, Inorg. Chem., Volume 50, Number 1, p.299–308, (2011)
Water versus Acetonitrile Coordination to Uranyl. Effect of Chloride Ligands.,
, Inorg. Chem., Volume 51, Number 3, p.1943–1952, (2012)