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 …

Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

Machine learning (ML) methods are being used in almost every conceivable area of
electronic structure theory and molecular simulation. In particular, ML has become firmly …

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 …

Modern functional materials consist of large molecular building blocks with significant
chemical complexity which limits spectroscopic property prediction with accurate first …

Dynamics simulations of high-energy O2–O collisions play an important role in simulating
thermal energy content and heat flux in flows around hypersonic vehicles. To carry out such …

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

A permutation invariant polynomial-neural network (PIP-NN) approach for constructing the
global diabatic potential energy matrices (PEMs) of the coupled states of molecules is …

A simple effective screening parameter for the screened range-separated exchange-
correlation hybrid functional is constructed from the compressibility sum rule, in the context …