Related papers: Host-Guest Interactions in ExBox4+
We use different semi-empirical dispersion correction schemes to assess the role of long-range van der Waals interactions in the adsorption of the prototypical molecular switch azobenzene (C6H5-N2-C6H5) at the coinage metal surfaces…
We present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene…
We present large-scale density-functional theory (DFT) calculations and temperature programmed desorption measurements to characterize the structural, energetic and vibrational properties of the functionalized molecular switch…
Weak hydrogen bonds, such as O-H$\cdots\pi$ and C-H$\cdots$O, are pivotal in a wide range of important natural and industrial processes including biochemical assembly, molecular recognition, and chemical selectivity. In this study we use…
Fluorobenzene, or 1,4-difluorobenzene or hexafluorobenzene + alkane mixtures and hexafluorobenzene + benzene, or + toluene, or + 1,4-dimethylbenzene systems have been studied using thermodynamic properties from the literature and through…
The thermodynamics of the interacting system of relativistic particles and antiparticles in the presence of a Bose-Einstein condensate was investigated within the framework of the mean-field model. It is assumed that the total isospin…
We present a detailed first-principles investigation of the structural and polar properties of 3D hybrid perovskite, methylhydrazinium lead chloride, MHyPbCl3, as it transitions from a highly polar Phase-I (high temperature, HT) to less…
Many-body interactions can produce novel ground states in a condensed-matter system. For example, interacting electrons and holes can spontaneously form excitons, a neutral bound state, provided that the exciton binding energy exceeds the…
We employ effective mass theory for degenerate hole-bands to calculate the acceptor binding energies for Be, Mg, Zn, Ca, C and Si substitutional acceptors in GaN and AlN. The calculations are performed through the 6$\times $6…
We present an investigation of the microscopic interplay between excitons and charge carriers by means of combined photoluminescence (PL) and charge carrier transport measurements on organic thin film transistors (OTFT). For this purpose,…
Adsorption of benzoic acid on the (110) surface of rutile, both unreconstructed and (1x2)- reconstructed ones, at saturation coverage of one benzoate per two adjacent five-coordinated Ti5c sites has been studied using DFT simulations, as…
The adsorption of benzene and C60 on graphene and boron nitride (BN) is studied using density functional theory with the non-local correlation functional vdW-DF. By comparing these systems we can systematically investigate their adsorption…
The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between the molecule and the surface, the binding is typically…
The nonbonding interaction between benzene and methane, called CH-{\pi} interaction, plays an important role in physical, chemical, and biological fields. CH-{\pi} interaction can decrease the system total energy and promote the formation…
Exciton-exciton interactions are key to understanding non-linear optical and transport phenomena in van der Waals heterobilayers, which emerged as versatile platforms to study correlated electronic states. We present a combined…
Understanding the luminescence of GaN doped with erbium (Er) requires a detailed knowledge of the interaction between the rare-earth dopant and the nitride host, including intrinsic defects and other impurities that may be present in the…
Simulations to evaluate the feasibility of $\bar{n}$ identification and kinematic characterization via the hadronic charge exchange (CEX) interaction $n+\bar{n}\rightarrow p+\bar{p}$ are reported. The target neutrons are those composing the…
Due to a strong Coulomb interaction, excitons dominate the excitation kinetics in 2D materials. While Coulomb-scattering between electrons has been well studied, the interaction of excitons is more challenging and remains to be explored. As…
We examine layered metamaterial structures consisting of alternating films of epsilon-near-zero (ENZ) and dielectric material, and show that for such a stack it is possible to enhance the refractive, reflective or absorptive properties of…
Flavour-changing neutral-current interactions of the top quark can be searched for in top-quark pair production with one top quark decaying to an up-type quark and a neutral boson, and they can be searched for in the single production of a…