Double-hybrid density functionals are currently the most accurate density functionals for
ground-state properties and electronic excitations. Nevertheless, the lack of a long-range …

We have investigated the suitability of Time-Dependent Density Functional Theory (TD-DFT)
to describe vertical low-energy excitations in naked and hydrated titanium dioxide …

The vertical excitation energies for a comprehensive test set of about 150 singlet excited
states of 28 medium-sized organic molecules computed using two variants of the completely …

The low energy structures of the (TiO2) n (H2O) m (n≤ 4, m≤ 2 n) and (TiO2) 8 (H2O) m
(m= 3, 7, 8) clusters were predicted using a global geometry optimization approach, with a …

We explore, from a theoretical perspective, the effect of particle size on the photocatalytic
water splitting activity of TiO2 rutile (nano) particles by a combination of explicit quantum …

The optical absorption spectra of magnesium oxide (MgO) nanoparticles, along with the
atomic centres responsible, are studied using a combination of time-dependent density …

We have investigated the description of excited state relaxation in naked and hydrated TiO2
nanoparticles using Time-Dependent Density Functional Theory (TD-DFT) with three …

We study the vertical and adiabatic ionization potentials and electron affinities of bare and
hydroxylated TiO2 nanoclusters, as well as their fundamental gap and exciton binding …

A series of acene-modified zinc-porphyrin dyes (benzene to pentacene, denoted as LAC-1
to LAC-5) were chosen to examine their performance as photosensitizers in dye-sensitized …

In this mini-review, we discuss what insight computational modelling can provide into the
working of photocatalysts for solar fuel synthesis and how calculations can be used to …