Related papers: Towards targeted kinetic trapping of organic-inorg…
We examine the properties of a quantum reflection trap when particle-interaction is included. We explore the influence of the particle-interaction on the trapping for different regimes: repulsive particle-interaction and attractive…
Controlling the transport of thermal energy is key to most applications of metal-organic frameworks. Analyzing the evolution of the effective local temperature, the interfaces between the metal nodes and the organic linkers are identified…
Using a structure-based coarse-grained model of proteins, we study the mechanism of unfolding of knotted proteins through heating. We find that the dominant mechanisms of unfolding depend on the temperature applied and are generally…
Gas hydrates are potential candidates in future energy sources while simultaneously providing structures with extensive applications in carbon capture and storage, gas transport, and important separation processes. Prior research in the…
We develop scenarios for orientational ordering of an in-plane system of small flat octupolar molecules at the low-concentration limit, aiming towards nonlinear-optical (NLO) applications at room temperatures. The octupoles interact with…
We propose a lattice gas model to account for linear chain structures adsorbed on (112) faces of W and Mo. The model includes a dipole-dipole interaction as well as a long-ranged indirect interaction. We have explicitly demonstrated that…
Confined electronic states and optical transitions in 3D topological insulator nanoparticles have been studied in the literature, assuming idealized geometries such as spheres or infinitely long cylinders, that allow to obtain analytical…
The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure of the high-zT thermoelectric material…
We study the transport properties of a system of active particles moving at constant speed in an heterogeneous two-dimensional space. The spatial heterogeneity is modeled by a random distribution of obstacles, which the active particles…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
We study a simple model consisting of an atomic ion and a polar molecule trapped in a single setup, taking into consideration their electrostatic interaction. We determine analytically their collective modes of excitation as a function of…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its widely applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces…
This article covers thermodynamic, dynamic, and kinetic models that are suitable for the analysis of wetting, adsorption, and related interfacial phenomena in colloidal and multiphase systems. Particular emphasis is made on describing…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Trapping of atoms and molecules in electrostatic, magnetic and optical traps has enabled studying atomic and molecular interactions on a timescale of many seconds, allowing observations of ultra-cold collisions and reactions. Here we report…
As a new class of two-dimensional (2D) materials, 2D covalent organic frameworks (COFs) are proven to possess remarkable electronic and magnetic properties. However, their mechanical behaviours remain almost unexplored. In this work, taking…
The ultrafast dynamics of charge carriers in organic donor-acceptor interfaces are of primary importance to understanding the fundamental properties of these systems. In this work, we focus on a charge-transfer complex formed by…
Many applications of molecular layers deposited on metal surfaces, ranging from single-atom catalysis to on-surface magnetochemistry and biosensing, rely on the use of thermal cycles to regenerate the pristine properties of the system.…