Chemisorption of carbon monoxide on monocoordinated and tricoordinated sites of Pt (111)
is studied using various computational methods based on density functional theory and a …

The adsorption of uranyl on two types of neutral (001) surfaces of kaolinite, tetrahedral Si (t)
and octahedral Al (o), was studied by means of density functional periodic slab model …

Relevant parameters for the leaching of palladium atoms from small Pd clusters during Heck
reactions of bromobenzene and styrene have been explored computationally and …

We deal with usage of plane-wave density functional calculations of crystallites formed of
100− 200 transition metal atoms to mimic larger experimentally treated particles. A series of …

With quantum chemical calculations at the density functional theory level, we examined the
structure and the stability of diactinyl monohydroxo complexes [(AnO2) 2 (OH)] 3+/+ in …

With density functional calculations, we explored the successive adsorption of hydrogen on
tetrahedrally shaped zeolite-supported M4 clusters (M= Rh, Ir, and Pt). Similarly to our …

The performance of eight generalized gradient approximation exchange-correlation (xc)
functionals is assessed by a series of scalar relativistic all-electron calculations on …

Adsorption of small metal particles Pd3 and Pt3 on an Al-terminated surface α-Al2O3 (0001)
was studied by means of all-electron scalar relativistic density functional calculations. We …

We studied the hydration and the first hydrolysis reaction of U (IV) and Np (IV) ions in an
aqueous environment, applying a relativistic density functional method together with a …

We discuss the impact of density functional electronic structure calculations for
understanding the organometallic chemistry of transition metal (TM) surface complexes and …