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An optical method is suggested to determine the concentration of two-dimensional electrons in modulation-doped quantum wells at low and moderate electron densities between 10^{9} and 2x10^{11} cm^{-2}. The method is based on an analysis of…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
The local density of states (LDOS) in finite quantum wires is calculated as a function of discrete energies and position along the wire. By using a combination of numerical density matrix renormalization group (DMRG) calculations and…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
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…
Scanning near-field optical imaging (SNOM) using local active probes provides in general images of the electric part of the photonic local density of states. However, certain atomic clusters can supply more information by simultaneously…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
The electronic structure of molecules on metal surfaces is largely determined by hybridization and screening by the substrate electrons. As a result, the energy levels are significantly broadened and molecular properties, such as vibrations…
We study theoretically the quantum optical properties of hybrid molecules composed of an individual quantum dot and a metallic nanoparticle. We calculate the resonance fluorescence of this hybrid system. Its incoherent part, the one arising…
We use a real-space recursion method to calculate the local density of states (LDOS) within a model that contains both d-wave superconducting and antiferromagnetic order. We focus on the LDOS in the superconducting phase near single…
Quantum confinement has made it possible to detect and manipulate single-electron charge and spin states. The recent focus on two-dimensional (2D) materials has attracted significant interests on possible applications to quantum devices,…
The orbital, spin and valley degrees of freedom in silicon quantum dots support many modes of spin qubit operation. However, it is generally challenging to obtain information about the energy level spectrum over large ranges of parameter…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
Quantum-information-inspired experiments in nuclear magnetic resonance spectroscopy may yield a pathway towards determining molecular structure and properties that are otherwise challenging to learn. We measure out-of-time-ordered…
The average shape of the Spectral Local Density of States (LDOS) and eigenfunctions (EFs) has been studied numerically for a conservative dynamical model (three-orbital Lipkin-Meshkov-Glick model) which can exhibit strong chaos in the…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
Using molecular dynamics simulations we study the slow dynamics of a hard sphere fluid confined in a disordered porous matrix. The presence of both discontinuous and continuous glass transitions as well as the complex interplay between…
A finite-dimensional chemistry model with two two-level artificial atoms on quantum dots positioned in optical cavities, called the association-dissociation model of neutral hydrogen molecule, is described. The initial circumstances that…