Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

The utilization of CO2 via electrochemical reduction constitutes a promising approach
toward production of value-added chemicals or fuels using intermittent renewable energy …

The electrocatalytic activity of transition-metal-based compounds is strongly related to the
spin states. However, the underlying relationship connecting spin to catalytic activity remains …

Electrochemical and photoelectrochemical CO2 reduction technologies offer the promise of
zero-carbon-emission renewable fuels needed for heavy-duty transportation. However, the …

We discuss some of the challenges facing density functional theory (DFT) and recent
progress in DFT for both ground and excited electronic states. We discuss key aspects of the …

A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …

The field of chiral inorganic nanostructures is rapidly expanding. It started from the
observation of strong circular dichroism during the synthesis of individual nanoparticles …

It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …

With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …

In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …