Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …

Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

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

Charged and polar groups, through forming ion pairs, hydrogen bonds, and other less
specific electrostatic interactions, impart important properties to proteins. Modulation of the …

In view of the potential importance of 3-hydroxychromone derivatives, in this work, we mainly
focused on exploring the solvent-polarity-dependent photoinduced behaviors of 2 …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

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 ab initio computational treatment of electrochemical systems requires an appropriate
treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface …

This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a
challenge to many materials simulation methods. A realistic first-principles computational …