Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …

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 incorporation of nuclear quantum effects and non-Born–Oppenheimer behavior into
quantum chemistry calculations and molecular dynamics simulations is a longstanding …

The use of multicomponent methods has become increasingly popular over the last years.
Under this framework, nuclei (commonly protons) are treated quantum mechanically on the …

The variational quantum eigensolver (VQE) algorithm combined with the unitary coupled
cluster (UCC) ansatz has been developed for the quantum computation of molecular …

Conspectus Direct dynamics simulations of chemical reactions typically require the selection
of a method for generating the potential energy surfaces and a method for the dynamical …

Silicate grains comprise a large fraction of cosmic dust, motivating a need to understand
how they form. The current body of work on silicates generally reflects the abundance of …

Proton transfer reactions play a critical role in many chemical and biological processes. The
development of computationally efficient approaches to describe the quantum dynamics of …

Nuclear quantum effects are important in a variety of chemical and biological processes. The
constrained nuclear–electronic orbital density functional theory (cNEO-DFT) has been …

The computational investigation of photochemical processes often entails the calculation of
excited-state geometries, energies, and energy gradients. The nuclear–electronic orbital …