Water photolysis is a fundamental concept in which solar-driven water splitting is utilized to
generate renewable hydrogen fuel using semiconductor-based electrochemical systems …

Catechols are found in nature taking part in a remarkably broad scope of biochemical
processes and functions. Though not exclusively, such versatility may be traced back to …

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

A simple surface hop** method for nonadiabatic molecular dynamics is developed. The
method derives from a stochastic modeling of the time-dependent Schrödinger and master …

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 …

Titanium dioxide (TiO2) is one of the most widely investigated metal oxides due to its
extraordinary surface, electronic and catalytic properties. However, the large band gap of …

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 …

Heterostructures are not expected to form in a single homogeneous material. Here, we show
that planar pseudo-heterostructures could emerge in a twisted bilayer of phosphorene (tbP) …