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

During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …

Biomolecular radiation damage is largely mediated by radicals and low-energy electrons
formed by water ionization rather than by direct ionization of biomolecules. It was speculated …

The ultrafast light-activated electrocyclic ring-opening reaction of 1, 3-cyclohexadiene is a
fundamental prototype of photochemical pericyclic reactions. Generally, these reactions are …

The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–
Fock and density‐functional theory to configuration interaction and coupled cluster. The …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

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 …

DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …

This Perspective introduces the Harvard Clean Energy Project (CEP), a theory-driven search
for the next generation of organic solar cell materials. We give a broad overview of its setup …

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 …