Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …

The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an
important role in optoelectronics and solar energy conversion. Yet it is challenging to …

TiO2 photocatalysts have been widely used in the field of renewable energy and
environmental clean-up. However, the large band gap of TiO2, along with the fast …

This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics
simulations in condensed matter systems. By applying the classical path approximation to …

The field of surface science provides a unique approach to understanding bulk, surface and
interfacial phenomena occurring during TiO 2 photocatalysis. This review highlights, from a …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Driven by growing concerns for environmental and energy issues, interest in semiconductor-
based heterogeneous photocatalysis has increased considerably over the last decades …

As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …

During the process and operation of the dyes, the wastes produced were commonly found to
contain organic and inorganic impurities leading to risks in the ecosystem and biodiversity …

Azo dyes in industrial textile and dye effluent (5–30%) have become irresistibly recalcitrant
and toxic to both treatments and the environment respectively. Global concerns about the …