We provide an overview of the IMPACT molecular mechanics program with an emphasis on
recent developments and a description of its current functionality. With respect to core …

Organocatalysis has captured the imagination of a significant group of synthetic chemists.
Much of the mechanistic understanding of these reactions has come from computational …

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 …

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

Single-atom catalysts have attracted great attention in recent years due to their high
efficiencies and cost savings. However, there is debate concerning the nature of the active …

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 …

A thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …

We present an extended and improved version of our recently published database for
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …

Chemical understanding is driven by the experimental discovery of new compounds and
reactivity, and is supported by theory and computation that provide detailed physical insight …

A new hybrid density functional for general chemistry applications is proposed. It is based on
a mixing of standard generalized gradient approximations (GGAs) for exchange by Becke …