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 …

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …

In this communication, an improved perturbative triples correction (T) algorithm for domain
based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory …

Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

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 …

The thermal stability and decomposition products of formamidinium, a widely used organic
cation in perovskite solar cell formulation, were investigated. The thermal degradation …

The development of van der Waals density functional approximations (vdW-DFAs) has
gained considerable interest over the past decade. While in a strictest sense, energy …

Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are
reviewed. The focus is on computationally efficient methods for large systems that do not …