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

Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

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

Solar hydrogen generation via photocatalytic water splitting represents an attractive strategy
to address the global energy crisis and environmental pollution issues. CdS-based …

Clean water is a vital element for survival of any living creature and, thus, crucially important
to achieve largely and economically for any nation worldwide. However, the astonishingly …

As one of the most important photocatalysts, TiO2 has triggered broad interest and intensive
studies for decades. Observation of the interfacial reactions between water and TiO2 at …

The sufficient supply of energy remains one of the most important challenges for a
sustainable development of our society. In this respect, capturing sunlight energy by …

The influence of bromide ions on systems containing highly reactive radical species is of
great interest for environmental remediation, atmospheric chemistry, and the synthesis of …

In the field of photocatalysis, fabrication of a heterojunction structure with effective charge
separation at the interface and charge shift to enhance the photocatalytic activity has …

Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …