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 …

The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical
processes involving light-matter interaction, such as solar energy conversion in chemical …

Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum
eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron …

The excited-state proton transfer (ESIPT) behavior of organic fluorophores has attracted
much attention due to their unique photophysical properties. So far, ESIPT studies have …

In this work, we provide a realistic description of the tautomers of [2, 2′-bipyridyl]-3, 3′-diol
(BPOH2) and their relative populations in water solution, eventually validating the …

Abstract Post‐Kohn‐Sham methods are used to evaluate the ground‐state correlation
energy and the orbital self‐energy of systems consisting of multiple flavors of different …

The nuclear–electronic orbital (NEO) method is a well-established approach for treating
nuclei quantum mechanically in molecular systems beyond the usual Born–Oppenheimer …

Ab initio molecular dynamics combines a classical description of nuclear motion with a
density-functional description of the electronic cloud. This approach nicely describes …

The optimum exponent α (α opt) value in 1 s Gaussian type function (GTF) was analyzed to
develop nuclear basis function for multicomponent quantum mechanics (MC_QM) …

Hydrogen tunneling plays a critical role in many biologically and chemically important
processes. The nuclear–electronic orbital multistate density functional theory (NEO-MSDFT) …