We present a review of the field of high-throughput virtual screening for organic electronics
materials focusing on the sequence of methodological choices that determine each virtual …

We computed the optical properties of a large set of molecular crystals (∼ 2200 structures)
composed of molecules whose lowest excited states are strongly coupled and generate …

Transparent conducting materials are an essential component of optoelectronic devices. It is
proven difficult, however, to develop high-performance materials that combine the often …

This work presents a novel theoretical description of the nonequilibrium thermodynamics of
charge separation in organic solar cells (OSCs). Using stochastic thermodynamics, we take …

We display that the process of charge carriers' separation at molecular photocells is a
complex phenomenon that is controlled by the cumulative action of Coulomb interaction for …

The molecular photocell, ie, a single-molecule donor–acceptor complex placed between two
external leads, besides being technologically important, is a paradigmatic example of a …

A fully analytical model is presented for ballistic conduction in a multi-lead device that is
based on a π-conjugated carbon framework attached to a single source lead and several …

Exciton diffusion in organic solar cells constitutes a major issue for the next generation of
photovoltaic devices, where the competition between driving force and Coulomb attraction …

Electron-hole separation is a crucial process for the photocurrent generation in organic solar
cells, where the interaction of molecular photocells and its influence on the energy …

Understanding the exciton dissociation process in organic solar cells is a fundamental issue
for the design of high-performance photovoltaic devices. In this article, a parameterized …