This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

The electrocatalytic transformation of carbon dioxide has been a topic of interest in the field
of CO2 utilization for a long time. Recently, the area has seen increasing dynamics as an …

Proton transfer reactions involving transition metal hydride complexes are prevalent in a
number of catalytic fuel-forming reactions, where the proton transfer kinetics to or from the …

We report herein the in situ electrochemical scanning tunneling microscopy (ECSTM) study
on the synergistic effect of Mg2+ in CO2 reduction reaction (CO2RR) catalyzed by cobalt …

Both [CoII (qpy)(H2O) 2] 2+ and [FeII (qpy)(H2O) 2] 2+(with qpy= 2, 2′: 6′, 2 ″: 6′′, 2‴-
quaterpyridine) are efficient homogeneous electrocatalysts and photoelectrocatalysts for the …

In this work, we provide a nuanced view of electron correlation in the context of transition
metal complexes, reconciling computational characterization via spin and spatial symmetry …

Electrocatalytic CO2 reduction is a possible solution to the increasing CO2 concentration in
the earth's atmosphere, because it enables storage of energy while using the harmful CO2 …

To facilitate computational investigation of intermolecular interactions in the solution phase,
we report the development of ALMO-EDA (solv), a scheme that allows the application of …

The premise of most studies on the homogeneous electrocatalytic CO2 reduction reaction
(CO2RR) is a good understanding of the reaction mechanisms. Yet, analyzing the reaction …

We present a supramolecular approach to catalyzing photochemical CO2 reduction through
second‐sphere porosity and charge effects. An iron porphyrin box (PB) bearing 24 cationic …