TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

In this Perspective, we discuss recent advances made to evaluate from first-principles the
excited-state decay rate constants of organic fluorophores, focusing on the so-called static …

Newton-X is an open-source computational platform to perform nonadiabatic molecular
dynamics based on surface hopping and spectrum simulations using the nuclear ensemble …

This study investigates velocity adjustment directions after hopping in surface hopping
dynamics. Using fulvene and a protonated Schiff base (PSB4) as case studies, we …

Nonadiabatic dynamics simulations have become a standard approach to explore
photochemical reactions. Such simulations require underlying potential energy surfaces and …

Nonadiabatic dynamics methods are an essential tool for investigating photochemical
processes. In the context of employing first-principles electronic structure techniques, such …

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 …

ESIPT-capable pyrimidine-based compounds featuring short O–H⋯ N intramolecular
hydrogen bonds, 2-(2-hydroxyphenyl)-4-(3, 5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidine …

Nonadiabatic couplings between several electronic excited states are ubiquitous in many
organic chromophores and can significantly influence optical properties. A recent …

The alternant polycyclic aromatic hydrocarbon pyrene has photophysical properties that can
be tuned with different donor and acceptor substituents. Recently, a D (donor)‐Pyrene …