In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …

The quantum mechanical treatment of both electrons and nuclei is crucial in nonadiabatic
dynamical processes such as proton-coupled electron transfer. The nuclear− electronic …

Proton transfer and hydrogen tunneling play pivotal roles in many chemical and biological
processes. The nuclear-electronic orbital multistate density functional theory (NEO-MSDFT) …

The recently developed real-time nuclear–electronic orbital (RT-NEO) approach provides an
elegant framework for treating electrons and selected nuclei, typically protons, quantum …

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

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 …

The effect of proton tunneling on many-body correlated proton transfer in hexagonal ice is
investigated by quantum simulation. Classical single-particle hopping along individual …

We present the methodology and applications of multicomponent molecular orbital
(MC_MO) method, which can take into account of the quantum effect of light particles, such …

Proton transfer and hydrogen tunneling play key roles in many processes of chemical and
biological importance. The generalized nuclear-electronic orbital multistate density …

A method that includes explicit electron− proton correlation directly into the nuclear−
electronic orbital self-consistent-field framework is presented. This nuclear− electronic …