The coupling between electron and proton transfers has a long experimental and theoretical
history in chemistry and biochemistry. To take just one example, the fact that acceptance of …

Hydrogen bonds are of outstanding importance for many processes in Chemistry, Biology,
and Physics. From the theoretical perspective the small mass of the proton in a hydrogen …

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

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 …

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 …

We review a recent development in a rigorous non‐Born–Oppenheimer method, ie, nuclear
orbital plus molecular orbital (NOMO) method, which determines the nuclear and electronic …

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 …

This paper presents the nuclear− electronic orbital density functional theory [NEO-DFT (ee)]
method for including electron− electron correlation and nuclear quantum effects self …