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 …

When Schrödinger1 derived the now-famous equation bearing his name in 1925, new
possibilities emerged for the theoretical and computational prediction of energies and …

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 vibronic couplings for the phenoxyl/phenol and the benzyl/toluene self-exchange
reactions are calculated with a semiclassical approach, in which all electrons and the …

Using the method of self-consistent field metadynamics, we locate some of the low-energy
solutions to the Hartree–Fock (HF) equations on LiF and O 3⁠. The located solutions …

The accurate determination of chemical properties is known to have a critical impact on
multiple fundamental chemical problems but is deeply hindered by the steep algebraic …

The simulation of nuclear quantum effects (NQEs) is crucial for an accurate description of
systems and processes involving light nuclei, such as hydrogen atoms. Within the last years …

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 …