Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

A comprehensive understanding of the structure–property relationships in
multichromophoric architectures has pushed the limits for developing robust photosynthetic …

Exciton fission is a process that occurs in certain organic materials whereby one singlet
exciton splits into two independent triplets. In photovoltaic devices these two triplet excitons …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

Among the diverse and ever-expanding array of approaches to the electronic structure
problem, the rise of approximate density functional theory (DFT) as the method of choice for …

Common approximate exchange-correlation functionals suffer from self-interaction error,
and as a result, their corresponding potentials have incorrect asymptotic behavior. The exact …

Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …