An active environment is any atomic or molecular system changing a chromophore's
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …

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 …

Simulating the nuclear–electronic quantum dynamics of large-scale molecular systems in
the condensed phase is key for studying biologically and chemically important processes …

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods allow simulations of
chemical reactions in atomistic solvent and heterogeneous environments such as proteins …

Solvent effects are crucial for simulating chemical and biological processes in solutions. The
continuum solvation model is widely used for incorporating solvent effects with different …

Accurate modeling of important nuclear quantum effects, such as nuclear delocalization,
zero-point energy, and tunneling, as well as non-Born–Oppenheimer effects, requires …

Accurate simulations of many chemical processes require the inclusion of both nuclear
quantum effects and a solvent environment. The nuclear–electronic orbital (NEO) approach …

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 …

To explicitly account for nuclear quantum effects and solvent environments in simulations of
chemical processes, the nuclear-electronic orbital approach is coupled with a polarizable …

We present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear–
electronic orbital (NEO) theory and real-time time-dependent density functional theory for …