Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

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

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

A fast and multipurpose energy decomposition analysis (EDA) program, called XEDA, is
introduced for quantitative analysis of intermolecular interactions. This program contains a …

Carbon is a primary element to constitute organic molecules, while metal catalysis is a basic
tool in organic synthesis. The establishment of a link between the ubiquitous carbon …

Transition-metal-catalyzed transformation reactions of epoxides can provide practical C2
synthons in synthetic chemistry. These reactions offer a feasible strategy for catalyst …

Accurate potential energy models of proteins must describe the many different types of
noncovalent interactions that contribute to a protein's stability and structure. Pi–pi contacts …

The discovery that the commercial rubber antidegradant 6PPD reacts with ozone (O3) to
produce a highly toxic quinone (6PPDQ) spurred a significant research effort into nontoxic …

Energy decomposition analysis (EDA) is a useful method to unravel intermolecular
interaction energy into chemically meaningful components such as geometric distortion …

Oxidation states represent the ionic distribution of charge in a molecule and are significant in
tracking redox reactions and understanding chemical bonding. While effective algorithms …