Dye-sensitized solar cells (DSSCs) belong to the group of thin-film solar cells which have
been under extensive research for more than two decades due to their low cost, simple …

At the end of last century, the possibility to use devices based on molecular components for
the construction of a robust large-scale solar electricity production facility seemed utopic. But …

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …

The Sun is source of abundant energy. We are getting large amount of energy from the Sun
out of which only a small portion is utilized. Sunlight reaching to Earth's surface has potential …

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 …

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

We present a Density Functional Theory investigation aimed to model the possible
adsorption modes to the TiO2 surface of two representative TPA-based dyes, termed L0 and …

First-principles computer simulations can contribute to a deeper understanding of the
dye/semiconductor interface lying at the heart of Dye-sensitized Solar Cells (DSCs). Here …

Theoretical and computational modeling is a powerful tool to investigate and characterize
the structural, electronic, and optical properties of the main components of dye-sensitized …

We introduce turboTDDFT, an implementation of the Liouville–Lanczos approach to
linearized time-dependent density-functional theory, designed to simulate the optical spectra …