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

Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

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 …

Numerous linear and non-linear spectroscopic techniques have been developed to
elucidate structural and functional information of complex systems ranging from natural …

Time-resolved spectroscopy is an important tool for unraveling the minute details of
structural changes in molecules of biological and technological significance. The nonlinear …

Molecular‐level understanding of photoinduced processes is critically important for
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …

We present an accurate and efficient approach to computing the linear and nonlinear optical
spectroscopy of a closed quantum system subject to impulsive interactions with an incident …

An on-the-fly surface-hop** simulation protocol is developed for the evaluation of transient
absorption (TA) pump–probe (PP) signals of molecular systems exhibiting internal …

Multireference methods are known for their ability to accurately treat states of very different
nature in many molecular systems, facilitating high-quality simulations of a large variety of …

Here, we present a new analysis program, AIM, that allows extracting the vibrational amide-I
Hamiltonian using molecular dynamics trajectories for protein infrared spectroscopy …