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

The rise and fall of artificial neural networks is well documented in the scientific literature of
both computer science and computational chemistry. Yet almost two decades later, we are …

The open-circuit voltage of organic solar cells is usually lower than the values achieved in
inorganic or perovskite photovoltaic devices with comparable bandgaps. Energy losses …

INTRODUCTION The development of new synthetic methods in organic chemistry is
traditionally accomplished through empirical optimization. Catalyst design, wherein …

The use of supervised machine learning to develop fast and accurate interatomic potential
models is transforming molecular and materials research by greatly accelerating atomic …

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

Aqueous rechargeable zinc batteries (ZBs) have received considerable attention recently for
large-scale energy storage systems in terms of rate performance, cost, and safety …

Recently, there has been an increasing use of the cyclopropyl ring in drug development to
transition drug candidates from the preclinical to clinical stage. Important features of the …

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 …

Coherent upconversion of terahertz and mid-infrared signals into visible light opens new
horizons for spectroscopy, imaging, and sensing but represents a challenge for conventional …