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Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
The discovery that the band structure of electronic insulators may be topologically non-trivial has unveiled distinct phases of electronic matter with novel properties. Recently, mechanical lattices have been found to have similarly rich…
In this study, novel achiral mesogens containing 4,4'-biphenyl central core connected on both sides through an ester function to 1-(4-(alkyloxy)phenyl)-1H-[1,2,3]-triazolyl group have been synthesized and characterized. Different mesophases…
We have investigated the structure of cyclohexene-2-ethanamine molecule both theoretically and experimantally. Theoretical investigation is based on a first principle technique Density Functional Theory (DFT) using plane wave basis sets and…
We propose a design concept for tailoring the local density of optical states (LDOS) in dielectric nanostructures, based on the phase distribution of the scattered optical fields induced by point-like emitters. First we demonstrate that the…
The electronic structure of interstitial hydrogen in a compound semiconductor FeS$_2$ (naturally $n$-type) is inferred from a muon study. An implanted muon (Mu, a pseudo-hydrogen) forms electronically different defect centers discerned by…
Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can…
We have studied laser pulse channeling in underdense plasma by means of analytical theory and 3D PIC simulations. The most significant result of this paper is the demonstration of the single fully evacuated stationary channel solution can…
The theory of nucleation of nanoscale structures of the adsorbed atoms (adatoms), which occurs as a result of the self-consistent interaction of adatoms with the surface acoustic wave and electronic subsystem is developed. Temperature…
In this work, we demonstrate trapping of microparticles using a plasmonic tweezers based on arrays of annular apertures. The transmission spectra and the E- field distribution are simulated to calibrate the arrays. Theoretically, we observe…
Tunneling between two parallel, two-dimensional electron gases (2DEGs) in a complex oxide heterostructure containing a large, mobile electron density of ~ 3x10^14 cm^-2 is used to probe the subband structure of the 2DEGs.…
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
We develop a fully quantum mechanical methodology to describe the static properties and the dynamics of a single anharmonic vibrational mode interacting with a quantized infrared cavity field in the strong and ultrastrong coupling regimes.…
Molecular self-assembly is a well-known technique to create highly functional nanostructures on surfaces. Self-assembly on two-dimensional materials is a developing field and has already resulted in the discovery of several rich and…
Topological insulators represent a new state of matter where the topological nature of the bulk bands dictates the existence of a surface state with unique properties. These materials are predicted to host exotic states such as Majorana…
One of the central appealing properties of magnetic gels and elastomers is that their elastic moduli can reversibly be adjusted from outside by applying magnetic fields. The impact of the internal magnetic particle distribution on this…
The emergence of local moments in graphene zigzag edges, grain boundaries, vacancies and sp3 defects has been widely studied theoretically. However, conclusive experimental evidence is scarce. Recent progress in on-surface synthesis has…
We investigate atomic and electronic structures of the intriguing low temperature phase of IrTe2 using high-resolution scanning tunneling microscopy and spectroscopy. We confirm various stripe superstructures such as $\times$3, $\times$5,…
Stereoisomers have the same molecular formula and the same atom connectivity and their existence can be related to the presence of different three-dimensional arrangements. Stereoisomerism is of great importance in many different fields…