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

As we begin to reach the limits of classical computing, quantum computing has emerged as
a technology that has captured the imagination of the scientific world. While for many years …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

The van der Waals (vdW) interfaces of two-dimensional (2D) semiconductor are central to
new device concepts and emerging technologies in light-electricity transduction where the …

The mechanism behind reverse intersystem crossing (rISC) in metal‐based TADF emitters is
still under debate. Thermal rISC necessitates small singlet/triplet energy gaps as realized in …

Photoinduced nonequilibrium processes in nanoscale materials play key roles in
photovoltaic and photocatalytic applications. This review summarizes recent theoretical …

In this work, we present and implement the theory for calculating fluorescence rates and
absorption and emission spectra from first principles, using the path integral approach. We …

Evolution has ensured that plants and animals have developed effective protection
mechanisms against the potentially harmful effects of incident ultraviolet radiation (UVR) …

Van der Waals heterojunctions of two-dimensional transition-metal dichalcogenides are
intensely investigated for multiple optoelectronics applications. Strong and adjustable …

Semiclassical simulations of spectrum and dynamics of complex molecules require
statistical sampling of coordinates and momenta. The effects of using thermal and quantum …