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 …

Titanium dioxide (TiO2), white color, with a high brightness and refractive index, has been
widely used as a white pigment since its commercial production in the 1920s. 1 Its low cost …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

Titanium oxide nanoparticles (TiO 2) were produced by pulsed Nd: YAG laser ablation in
water under the effect of an external magnetic field. Various techniques such as X-ray …

Real‐time time‐dependent electronic structure theory is one of the most promising methods
for investigating time‐dependent molecular responses and electronic dynamics. Since its …

Real‐time time‐dependent functional theory (RT‐TDDFT) directly propagates the electron
density in the time domain by integrating the time‐dependent Kohn–Sham equations. This is …

An evolutionary algorithm was employed to locate the global minimum of Ti O 2 n
nanoparticles with n= 2–20. More than 61,000 structures were calculated with a …

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 …

Context. Recent observations suggest the presence of clouds in exoplanet atmospheres, but
they have also shown that certain chemical species in the upper atmosphere might not be in …

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 …