In recent years, the field of catalysis has experienced an astonishing transformation, driven
in part by more demanding environmental standards and critical societal and industrial …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Nanostructured materials play an important role in today's chemical industry, acting as
catalysts in heterogeneous thermal and electrocatalytic processes for chemical energy …

Reactivity studies on catalytic transition metal clusters are usually performed on a single
global minimum structure. With the example of a Pt13 cluster under a pressure of hydrogen …

We studied catalytic performance, particularly tolerance against CO poisoning and particle
migration, of Pt nanoparticles dispersed on graphene using ab initio calculations. It was …

Transition metal (TM) atoms in porphyrin‐like complexes play important roles in many
protein and enzymetic systems, where crystal‐field effects are used to modify d‐orbital …

Density functional theory (DFT) calculations of energetic, geometric, vibrational, and
electrostatic properties of different arrangements of CO and NO at quarter and half …

We have employed ab initio calculations based on density functional theory in order to study
stability and oxygen adsorption energies of Pt nanoparticles. For particles with sizes up to …

Due to their unique electronic and mechanical properties, carbon nanotubes (CNTs) have
been attracting much attention as favourite catalyst supports for energy conversion and …

The effects of a liquid phase environment on the hydrodeoxygenation of guaiacol, a
prototypical lignin derived compound, have been investigated over a Ru catalyst from first …