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

The structure and function of biomolecules are strongly influenced by their hydration shells.
Structural fluctuations and molecular excitations of hydrating water molecules cover a broad …

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 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 …

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

Many photoinduced processes including photosynthesis and human vision happen in
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …

Elucidating the photophysical mechanisms in sulfur-substituted nucleobases (thiobases) is
essential for designing prospective drugs for photo-and chemotherapeutic applications …

DNA owes its remarkable photostability to its building blocks—the nucleosides—that
efficiently dissipate the energy acquired upon ultraviolet light absorption. The mechanism …

Radiationless deactivation pathways of excited gas phase nucleobases were investigated
using mass-selected femtosecond resolved pump-probe resonant ionization. By comparison …

The density functional theory (DFT) and linear response (LR) time-dependent (TD)-DFT are
of the utmost importance for routine computations. However, the single reference formulation …