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

The world's energy consumption is predicted to grow by 56% by the year 2040, from 520
quadrillion Btu pa in 2010 to 820 quadrillion Btu/pa, as reported by the US Energy …

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 …

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 …

Perovskite solar cells (PSCs) have demonstrated rapid progress in their power conversion
efficiencies (PCEs)—from 3.8% in 2009 to 25.7% in 2022—and they have received …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

Thermoelectric (TE) materials with rattling model show ultralow lattice thermal conductivity
for high-efficient energy conversion between heat and electricity. In this work, by analysis of …

There has been increasing interest in rational, computationally driven design methods for
materials, including organic photovoltaics (OPVs). Our approach focuses on a screening …

A full understanding of the elementary processes taking place in dye-sensitised solar cells
requires an accurate description of the electronic structure of the dyes, the semiconductor …

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 …