Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Intersystem crossing (ISC), formally forbidden within nonrelativistic quantum theory, is the
mechanism by which a molecule changes its spin state. It plays an important role in the …

Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …

Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …

Crossings of electronic potential energy surfaces in nuclear configuration space, known as
conical intersections, determine the rates and outcomes of a large class of photochemical …

Nonadiabatic dynamics, which goes beyond the Born–Oppenheimer approximation, has
increasingly been shown to play an important role in chemical processes, particularly those …

This Perspective addresses the use of coupled diabatic potential energy surfaces (PESs)
together with rigorous quantum dynamics in full or reduced dimensional coordinate spaces …

Abstract Machine learning is employed at an increasing rate in the research field of quantum
chemistry. While the majority of approaches target the investigation of chemical systems in …

The outcomes of nonadiabatic molecular dynamics (NA-MD) calculations are modulated by
the parameters entering the time-dependent Schrödinger equation (TD-SE). The adiabatic …

Recent advances in constructing accurate potential energy surfaces and nonadiabatic
couplings from high-level ab initio data have revealed detailed potential landscapes in not …