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 …

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

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

Dynamics of bimolecular reactions in the gas phase are of foundational importance in
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …

We wish to describe a potential energy surface by using a basis of permutationally invariant
polynomials whose coefficients will be determined by numerical regression so as to …

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 …

Understanding nonadiabatic dynamics is important for chemical and physical processes
involving multiple electronic states. Direct nonadiabatic dynamics simulations are often …

Abstract The Born–Oppenheimer approximation, assuming separable nuclear and
electronic motion, is widely adopted for characterizing chemical reactions in a single …

Fitting coupled adiabatic potential energy surfaces using coupled diabatic states enables,
for accessible systems, nonadiabatic dynamics to be performed with unprecedented …

A method for fitting ab initio determined spin–orbit coupling interactions, in the Breit–Pauli
approximation, based on quasidiabatic representations using neural network fits is reported …