Photochemistry and photophysics
Photophysics of UVA Filters Based on Meldrum Derivatives
Meldruns photophysics follows a two-step logistic decay through a charge-transfer state.
Methods and Software
Surface Hopping with Baeck-An Couplings
New method enables nonadiabatic dynamics based on energy-gaps’ time-derivatives.
Methods and Software
Does Velocity Adjustment Direction Affect Surface Hopping Dynamics?
For a small trajectory number, errors are not significant.
Organic photodevices
How Do Excitons’ Size and Density Depend on Heterojunction’s Architecture?
Simulations show how to control charge separation from hot or cold excitons.
Organic photodevices
Excitons and Charge Transfer in Tetracene Dimers
Stacked-excimer double excitation is the door for singlet fission.
Methods and Software
Nonadiabatic Dynamics with Complex Potential Energies
New dynamics method for dissipative processes.
Methods and Software
Machine Learning for Nuclear Ensembles
Machine learning enables high-precision spectrum simulations.
Methods and Software
Multireference calculations with COLUMBUS
COLUMBUS is one of the most flexible programs for MRCI and MCSCF.
Methods and Software
Photoelectron Spectrum Simulations
Methods based on nuclear ensembles allow to simulate steady and time-resolved photoelectron spectra with absolute intensities.