Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

Dye-sensitized solar cells (DSCs) are a next-generation photovoltaic technology, whose
natural transparency and good photovoltaic output under ambient light conditions afford …

Electrons are the workhorses of solar energy conversion. Conversion of the energy of light to
electricity in photovoltaics, or to energy-rich molecules (solar fuel) through photocatalytic …

The continuous increase of the world's population, together with the substantial
development of industry has brought about imperious demand for larger energy …

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

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 …

We review the standard model for de novo computational design of enzymes, which
primarily focuses on the development of an active-site geometry, composed of protein …

Dye‐sensitized solar cells (DSSCs) based on organic dyes adsorbed on oxide
semiconductor electrodes, such as TiO2, ZnO, or NiO, which have emerged as a new …

Methylammonium lead iodide perovskite, CH3NH3PbI3 (MAPbI3), has made great progress
in its efficiency as used in solid-state solar cells during recent years. Meanwhile, the …