Dye-sensitized solar cells (DSCs) are celebrating their 30th birthday and they are attracting
a wealth of research efforts aimed at unleashing their full potential. In recent years, DSCs …

Phthalocyanines (Pcs) are robust and intensely colored macrocycles (blue pigments) with
high chemical, thermal and light stability, properties that are of paramount importance for …

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 …

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

In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID
program, developed for the purpose of performing nonadiabatic molecular dynamics …

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 …

Light scattering is a method that has been employed in dye-sensitized solar cells for optical
absorption enhancement. In conventional dye-sensitized solar cells, large TiO2 particles …

Since dye-sensitized solar cells (DSSCs) appeared as a promising inexpensive alternative
to the traditional silicon-based solar cells, DSSCs have attracted a considerable amount of …

We developed a computational procedure to screen many different anchoring groups used
or usable to connect a dye to the semiconducting surface in a dye-sensitized solar cell. The …