Photocatalytic activity of TiO 2 nanoparticles: a theoretical aspect
TiO2 photocatalysts have been widely used in the field of renewable energy and
environmental clean-up. However, the large band gap of TiO2, along with the fast …
environmental clean-up. However, the large band gap of TiO2, along with the fast …
Big data in a nano world: a review on computational, data-driven design of nanomaterials structures, properties, and synthesis
The recent rise of computational, data-driven research has significant potential to accelerate
materials discovery. Automated workflows and materials databases are being rapidly …
materials discovery. Automated workflows and materials databases are being rapidly …
Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals
Bottom-up and top-down derived nanoparticle structures refined by accurate ab initio
calculations are used to investigate the size dependent emergence of crystallinity in titania …
calculations are used to investigate the size dependent emergence of crystallinity in titania …
Ni/V-MgnHm nanoclusters: Recent advances toward improving the dehydrogenation thermodynamics for efficient hydrogen storage
Understanding the properties of solid-state materials at the nanoscale is a crucial scientific
endeavor in the pursuit of a sustainable energy future. Since magnesium hydride is the most …
endeavor in the pursuit of a sustainable energy future. Since magnesium hydride is the most …
Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles
We investigated the influence of size and structure on the electronic structure of TiO2
nanoparticles 0.5–3.2 nm in diameter, in both vacuum and water, using density functional …
nanoparticles 0.5–3.2 nm in diameter, in both vacuum and water, using density functional …
Stability and Metastability of Clusters in a Reactive Atmosphere: <?format ?>Theoretical Evidence for Unexpected Stoichiometries of
By applying a genetic algorithm and ab initio atomistic thermodynamics, we identify the
stable and metastable compositions and structures of Mg MO x clusters at realistic …
stable and metastable compositions and structures of Mg MO x clusters at realistic …
Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description
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 …
to describe vertical low-energy excitations in naked and hydrated titanium dioxide …
MgH2 Dehydrogenation Thermodynamics: Nanostructuring and Transition Metal Doping
SA Shevlin, ZX Guo - The Journal of Physical Chemistry C, 2013 - ACS Publications
Controversy currently exists as to the true effects of nanostructuring and transition-metal
doping on the dehydrogenation of MgH2. Following extensive data mining of structurally …
doping on the dehydrogenation of MgH2. Following extensive data mining of structurally …
Oscillation in Excited State Lifetimes with Size of Sub-nanometer Neutral (TiO2)n Clusters Observed with Ultrafast Pump–Probe Spectroscopy
Neutral titanium oxide clusters of up to 1 nm in diameter (TiO2) n, with n< 10, are produced
in a laser vaporization source and subsequently ionized by a sequence of femtosecond …
in a laser vaporization source and subsequently ionized by a sequence of femtosecond …
Under what conditions does (SiO) N nucleation occur? A bottom-up kinetic modelling evaluation
Silicon monoxide (SiO) is a structurally complex compound exhibiting differentiated oxide-
rich and silicon-rich nano-phases at length scales covering nanoclusters to the bulk …
rich and silicon-rich nano-phases at length scales covering nanoclusters to the bulk …