TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

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 …

The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …

The trajectory surface hop** (TSH) method is a general methodology for dynamics
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …

A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …

A comprehensive effort in photodynamical ab initio simulations of the ultrafast deactivation
pathways for all five nucleobases adenine, guanine, cytosine, thymine, and uracil is …

In this paper we set up a method called overlap decoherence correction (ODC) to take into
account the quantum decoherence effect in a surface hop** framework. While kee** the …

Nonadiabatic events, in which the Born-Oppenheimer approximation breaks down, are
ubiquitous in chemistry and biology. It is now widely accepted that they are facilitated by …