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

Endogenous photosensitizers play a critical role in both beneficial and harmful light-induced
transformations in biological systems. Understanding their mode of action is essential for …

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

Advances in attosecond science have led to a wealth of important discoveries in atomic,
molecular, and solid-state physics and are progressively directing their footsteps toward …

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 …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

The N ewton‐X program is a general‐purpose program package for excited‐state molecular
dynamics, including nonadiabatic methods. Its modular design allows N ewton‐X to be …

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 …

We present a semiclassical surface-hopping method which is able to treat arbitrary
couplings in molecular systems including all degrees of freedom. A reformulation of the …

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