Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …

Crossings of electronic potential energy surfaces in nuclear configuration space, known as
conical intersections, determine the rates and outcomes of a large class of photochemical …

We combine sub-20 fs transient absorption spectroscopy with state-of-the-art computations
to study the ultrafast photoinduced dynamics of trans-azobenzene (AB). We are able to …

Computational spectroscopy is becoming a mandatory tool for the interpretation of the
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …

Two-dimensional (2D) spectroscopy, originally developed for nuclear magnetic resonance,
has been recently extended to the infrared and visible regimes. In this technique sequences …

We present a new version of the simulation software COBRAMM, a program package
interfacing widely known commercial and academic software for molecular modeling. It …

For the first time, ultrafast deactivations of photoexcited water-solvated pyrimidine
nucleosides are mapped employing hybrid QM (CASPT2)/MM (AMBER) optimizations that …

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 …