Related papers: Atomistic QM/Classical Modeling of Surface-Enhance…
We have calculated the absorption characteristics of different hybrid systems consisting of Ag, Ag2 or Ag3 atomic clusters and poly(methacrylic acid) (PMAA) using the time-dependent density-functional theory. The polymer is found to have an…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
Surface enhanced Raman scattering (SERS) exploits surface plasmons induced by the incident field in metallic nanostructures to significantly increase the Raman intensity. Graphene provides the ideal prototype two dimensional (2d) test…
A new modeling way of describing the continuous absorption of electromagnetic (EM) radiation in dense partially ionized hydrogen plasma is tested in this work. It is shown that the obtained results give a possibility of calculating spectral…
A simple molecular thermodynamic approach is applied to the study of the adsorption of gases of chain molecules on solid surfaces. We use a model based on the Statistical Associating Fluid Theory for Variable Range (SAFT-VR) potentials [A.…
Analyzing the kinetics of biological processes plays a significant role in understanding fundamental cellular functions. Many physics-based technologies used to study such processes are limited by the shot noise inherent to the coherent…
Integrated ultra-massive multiple-input multiple-output (UM-MIMO) and intelligent reflecting surface (IRS) systems are promising for 6G and beyond Terahertz (0.1-10 THz) communications, to effectively bypass the barriers of limited coverage…
Absorption of surface acoustic waves by a two-dimensional electron gas in a perpendicular magnetic field is considered. The structure of such system at the filling factor $\nu$ close to 1/2 can be understood as a gas of {\em composite…
The acoustic properties of a porous sheet of medium resistivity backed by a rigid plate in which are embedded a periodic set of circular inclusions is investigated. Such a structure behaves like a multi-component diffraction gratings.…
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing…
We construct the complete structural phase diagram of polymer adsorption at substrates with attractive stripe-like patterns in the parameter space spanned by the adsorption affinity of the stripes and temperature. Results were obtained by…
We present a new class of sequential adsorption models in which the adsorbing particles reach the surface following an inclined direction (shadow models). Capillary electrophoresis, adsorption in the presence of a shear or on an inclined…
Strong light-matter interaction and high-efficiency optical collection of fluorescence from quantum emitters are crucial topics in quantum and nanophotonic fields. High-quality cavities, dispersive photonic crystal waveguides and even…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
The semi-airborne transient electromagnetic method (SATEM) is capable of conducting rapid surveys over large-scale and hard-to-reach areas. However, the acquired signals are often contaminated by complex noise, which can compromise the…
In many molecular systems one encounters the situation where electronic excitations couple to a quasi-continuum of phonon modes. That continuum may be highly structured e.g. due to some weakly damped high frequency modes. To handle such a…
We study the potential of graphene plasmons for spectrometer-free sensing based on surface-enhanced infrared absorption and Raman scattering. The large electrical tunability of these excitations enables an accurate identification of…
A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach involves an algorithm to obtain localized Wannier orbitals of…
This study introduces a graphene-assisted terahertz metamaterial absorber operating at a resonance frequency of 8.436 THz. The unit cell incorporates a graphene-based split-ring resonator (SRR) configuration with additional auxiliary splits…
In this work we present an application of the lambda-phi^4 field theoretical model to the adsorption of atoms and molecules on metallic surfaces - the electrochemical deposition. The usual approach to this system consists in the…