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

Density functional theory (DFT) has become ubiquitous for chemical applications in research
and in education. The exact functional at the foundation of DFT is unfortunately unknown …

Organic electrochemistry is concerned with the reduction and oxidation of organic molecules
at electrodes. Although it is now more than 200 years ago that the so-called Volta pile was …

The catalytic properties of the metal–organic framework Fe2 (dobdc), containing open Fe (II)
sites, include hydroxylation of phenol by pure Fe2 (dobdc) and hydroxylation of ethane by its …

The performance of 23 density functionals, including one LDA, four GGAs, three meta‐
GGAs, three hybrid GGAs, eight hybrid meta‐GGAs, and ten double‐hybrid functionals, was …

The open-shell electronic structure of iron–sulfur clusters presents considerable challenges
to quantum chemistry, with the complex iron–molybdenum cofactor (FeMoco) of nitrogenase …

Coupled-cluster (CC) methods have been extensively used as the high-level approach in
quantum electronic structure theory to predict various properties of molecules when …

The. reduction. potential. is. a. direct. measure. of. the. thermodynamic. feasibility. of. an.
oxidation–. reduction. half. reaction;. and. it. is. fundamentally. important. in. many. aspects …

The performance of 13 density functionals, including hybrid-GGA, hybrid-meta-GGA, and
double-hybrid functionals, in combination with the correlation consistent basis sets, has …

The replacement of an acetate ligand for carbonate leads to a reversal in site-selectivity in
the Pd-mediated C–H oxidative coupling of benzo [h] quinoline with 1, 3-dimethoxybenzene …