Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …

Decoherence is the tendency of a time-evolved reduced density matrix for a subsystem to
assume a form corresponding to a statistical ensemble of states rather than a coherent …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

Trajectory surface hopping (TSH) is a widely used mixed quantum-classical dynamics
method that is used to simulate molecular dynamics with multiple electronic states. In TSH …

Light-driven phenomena in organic molecular aggregates underpin several mechanisms
relevant to optoelectronic applications. Modeling these processes is essential for aiding the …

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 …

The optimization of conical intersection structures is complicated by the nondifferentiability of
the adiabatic potential energy surfaces. In this work, we build a pseudodiabatic surrogate …

On-the-fly non-adiabatic dynamics methods are becoming more important as tools to
characterise the time evolution of a system after absorbing light. These methods, which …