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 …

Plasmonic particles and nanostructures are widely used in photovoltaic and photonics.
Surface plasmons were found to enhance different types of solar cells including plasmonic …

Optical properties of metal nanostructures are the basis of several scientific and
technological applications. When the nanostructure characteristic size is of the order of few …

Given the constraints on typical bond energies and the commonality of final products
produced from combustion of Csingle bondHsingle bondNsingle bond O based energetic …

Metal nanoparticles usually show different oxidation dynamics from bulk metals, which
results in various oxide nanostructures because of their size-related surface effects. In this …

A lack of clarity in the reaction mechanism of the aluminum nanoparticle (ANP) severely
restricts its effective applications. By describing the physicochemical evolution of ANP …

Here, we perform theoretical investigation using time-dependent density functional theory
(TD-DFT) and time-dependent density functional tight binding (TD-DFTB) for the electronic …

The fluorescence response of a chromophore in the proximity of a plasmonic nanostructure
can be enhanced by several orders of magnitude, yielding the so-called surface-enhanced …

Prediction of the lowest energy structure for transition metal clusters and related systems is
fundamental in cluster science. Advances in the structure search methods have reduced the …

Using real-time quantum dynamics calculations, we perform theoretical investigations of
light-induced interactions and electronic excitation transfer in a silver nanoparticle dimer …