Hydrogenase enzymes efficiently process H2 and protons at organometallic FeFe, NiFe, or
Fe active sites. Synthetic modeling of the many H2ase states has provided insight into …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …

Oxophilicity and thiophilicity are widely used concepts with no quantitative definition. In this
paper, a simple, generic scale is developed that solves issues with reference states and …

This study utilizes the first-principles modelling approach based on the density functional
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …

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 …

A systematic study of the performance of several density functional methodologies to study
spin-crossover (SCO) on first row transition metal complexes is reported. All functionals have …

The chemical bonds between a transition metal (M) and oxygen (O) are of major importance
in catalysis, mineralogy, biology, and astrophysics, and an adequate theoretical description …

The bioinspired incorporation of pendant proton donors into transition metal catalysts is a
promising strategy for converting environmentally deleterious CO2 to higher energy …

Dioxygen binding and activation at metal centers are of major importance in a wide range of
catalytic and biological processes. Metal oxides and dioxygen complexes are potential …