Over the past decades, an important number of methods have been developed to simulate
the nonadiabatic dynamics of molecules, that is, the dynamics of molecules beyond the Born …

We present a series of new implementations that we recently introduced in COBRAMM, the
open‐source academic software developed in our group. The goal of these implementations …

Modeling linear absorption spectra of solvated chromophores is highly challenging as
contributions are present both from coupling of the electronic states to nuclear vibrations and …

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

The compound 4-(N, N-dimethylamino) benzonitrile (DMABN) represents the archetypal
system for dual fluorescence, a rare photophysical phenomenon in which a given …

We compare two recently developed strategies, implemented in open source software
packages, for computing linear optical spectra in condensed phase environments in the …

The photoinduced charge separation in a symmetric donor–acceptor–donor (D–A–D) triad is
studied quantum mechanically using a realistic diabatic vibronic coupling model. The model …

In this work, we report a complete analysis by theoretical and spectroscopic methods of the
short-time behaviour of 4-(dimethylamino) benzonitrile (DMABN) in the gas phase as well as …

A highly efficient scheme is proposed and benchmarked to compute 2D optical spectra. This
scheme is ideally designed for electronic spectroscopy; however, the method can be applied …

Simulating the dynamics of a molecule initiated in an excited electronic state constitutes a
rather challenging task for theoretical and computational chemistry, as such dynamics leads …