Probing the Optical Property and Electronic Structure of TiO2 Nanomaterials for Renewable Energy Applications
M Kapilashrami, Y Zhang, YS Liu, A Hagfeldt… - Chemical …, 2014 - ACS Publications
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 …
quadrillion Btu pa in 2010 to 820 quadrillion Btu/pa, as reported by the US Energy …
Density-functional tight-binding: basic concepts and applications to molecules and clusters
F Spiegelman, N Tarrat, J Cuny, L Dontot… - … in physics: X, 2020 - Taylor & Francis
The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
A non-thermal plasma route to plasmonic TiN nanoparticles
In this contribution, we present a high-throughput method for the synthesis of titanium nitride
nanoparticles. The technique, based on a continuous-flow nonthermal plasma process …
nanoparticles. The technique, based on a continuous-flow nonthermal plasma process …
A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron–nuclear dynamics and pump–probe spectroscopy …
The increasing need to simulate the dynamics of photoexcited molecular systems and
nanosystems in the subpicosecond regime demands new efficient tools able to describe the …
nanosystems in the subpicosecond regime demands new efficient tools able to describe the …
Atomistic insights into chemical interface damping of surface plasmon excitations in silver nanoclusters
OA Douglas-Gallardo, M Berdakin… - The Journal of Physical …, 2016 - ACS Publications
A detailed description of the mechanism underlying chemical interface damping (CID) in
silver nanoclusters is presented. The effect of adsorbates on the surface plasmon excitation …
silver nanoclusters is presented. The effect of adsorbates on the surface plasmon excitation …
Titanium-based photocatalytic coatings for bacterial disinfection: The shift from suspended powders to catalytic interfaces
Accessibility to a clean indoor environment is still an important problem in the world.
Photocatalysis based on semiconductor materials was proposed as a green solution for …
Photocatalysis based on semiconductor materials was proposed as a green solution for …
Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT
D Selli, G Fazio, C Di Valentin - The Journal of Chemical Physics, 2017 - pubs.aip.org
TiO 2 nanoparticles (NPs) are nowadays considered fundamental building blocks for many
technological applications. Morphology is found to play a key role with spherical NPs …
technological applications. Morphology is found to play a key role with spherical NPs …
Photoelectrochemical hole injection revealed in polyoxotitanate nanocrystals functionalized with organic adsorbates
We find that crystallographically resolved Ti17O24 (OPr i) 20 nanoparticles, functionalized
by covalent attachment of 4-nitrophenyl-acetylacetonate or coumarin 343 adsorbates …
by covalent attachment of 4-nitrophenyl-acetylacetonate or coumarin 343 adsorbates …
Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects
G Fazio, D Selli, L Ferraro, G Seifert… - ACS applied materials …, 2018 - ACS Publications
In most technological applications, nanoparticles are immersed in a liquid environment.
Understanding nanoparticles/liquid interfacial effects is extremely relevant. This work …
Understanding nanoparticles/liquid interfacial effects is extremely relevant. This work …
Optical properties of graphene nanoflakes: Shape matters
In recent years there has been significant debate on whether the edge type of graphene
nanoflakes (GNFs) or graphene quantum dots (GQDs) are relevant for their electronic …
nanoflakes (GNFs) or graphene quantum dots (GQDs) are relevant for their electronic …