Related papers: Can we predict interface dipoles based on molecula…
We consider phase separation on the strip for the two-dimensional Ising model in the near-critical region. Within the framework of field theory, we find exact analytic results for certain two- and three-point correlation functions of the…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
In this article, we investigate the role of the self-interaction error in the simulation of collisions using time-dependent density functional theory (TDDFT) and Ehrenfest dynamics. We compare many different approximations of the exchange…
We investigate to what extent two trapped ions can be manipulated coherently when their coupling is mediated by a dipole-dipole interaction. We will show how the resulting level shift induced by this interaction can be used to create…
Optical microscopy and multi-particle tracking are used to investigate the cross-correlated diffusion of quasi two-dimensional (2D) colloidal particles near an oil-water interface. It is shown that the effect of the interface on correlated…
We combine first principles density functional calculations with empirical relationships for the Coulomb interactions in the `monomer' model of $\kappa$-(BEDT-TTF)$_2X$. This enables us to calculate the parameters for the model of coupled…
Recently, a circuits-based approach for modeling the mutual coupling of reconfigurable surfaces, which comprise sub-wavelength spaced passive scattering elements coupled with electronic circuits for enabling the reconfiguration of the…
The development of high-performance multifunctional polymer-based electronic circuits is a major step towards future flexible electronics. Here, we demonstrate a tunable approach to fabricate such devices based on rationally designed…
Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…
DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes even qualitative failures of local and semilocal…
Adsorption of organic molecules on well-oriented single crystal coinage metal surfaces fundamentally affects the energy distribution curve of ultra-violet photoelectron spectroscopy spectra. New features not present in the spectrum of the…
In this work, we demonstrate the tunability of electronic properties of Si/SiO2 substrate by molecular and ionic surface modifications. The change in the electronic properties such as the work function (WF) and electron affinity (EA), were…
The physics of doping a Mott insulator is investigated in the presence of a solid-vacuum interface. Using the embedding approach for dynamical mean field theory we show that the change in surface spectral evolution in a doped Mott insulator…
In this chapter, criteria for existence of propagating optical modes which are transversely bound at the interface of two materials are studied. In particular, quite general cases are considered, where the materials involved are assumed to…
The interaction within a hybrid system consisting of a spherical metal nanoparticle and a nearby organic dye molecule is formulated in a combined quantum-classical approach. Whereas the nanoparticle's polarization field is treated in…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
Experimental results on the metal-insulator transition and related phenomena in strongly interacting two-dimensional electron systems are discussed. Special attention is given to recent results for the strongly enhanced spin susceptibility,…
Optimizing energy and charge transport is key in design and implementation of efficient two-dimensional (2D) conductive metal-organic frameworks (MOFs) for practical applications. In this work, for the first time, we investigate the role of…
In this work, the time evolution of the free induction decay caused by the local dipole field of a spherical magnetic perturber is analyzed. The complicated treatment of the diffusion process is considered by the strong-collision…