Phonon-Ion Interactions: Designing Ion Mobility Based on Lattice Dynamics

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This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

Titanium dioxide of bronze phase (TiO2(B)) has attracted considerable attention as a promising alternative lithium/sodium-ion battery anode due to its excellent operation safety, good reversible capacity, and environmental friendliness. However, several in ...

In this work, we use periodic density functional theory(periodic DFT) to rigorously assign vibrational spectra measured on nanorough wet-processed hydrogenated Si(111) surfaces. We compare Si(111)-(1x1) surfaces etched by dilute HF and NH4F, featuring two ...

The formation of water columns inside the gas diffusion layer (GDL) of the proton exchange membrane fuel cell (PEMFC), which is harmful phenomenon, can be controlled by the GDL's microstructure and material. Using computational fluid dynamics (CFD), a thre ...

Poor cycling stability and low volumetric capacity of sulfur cathode prevents practical application of Lithium-sulfur (Li-S) batteries. Herein, we demonstrate a strategy to address the two drawbacks of sulfur cathode by synthesizing a compact and flexible ...

Methylidyne, CH(ads), adsorbed on a Pt(211) surface and its interaction with chemisorbed hydrogen atoms was studied by reflection absorption infrared spectroscopy (RAIRS). Methylidyne was formed on Pt(211) by methane dissociation from a molecular beam foll ...

Cemented carbides are widely used in the cutting tools industry for their mechanical properties. They are composite materials made of hard tungsten carbide grains jointed together by a ductile cobalt binder. Due to the extreme conditions of use of the tool ...

Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...

The thesis covers the series of questions regarding the molecular structure and charge of oil nanodroplets in water. This work proposes a mechanism responsible for the stabilization of oil nanodroplets in water, which does not involve OH- adsorption. First ...

Two-dimensional Fourier transform spectroscopy is a promising technique to study ultrafast molecular dynamics. Similar to transient absorption spectroscopy, a more complete picture of the dynamics requires broadband laser pulses to observe transient change ...

Infrared spectroscopy (IR) is a staple structural elucidation and characterization technique because of its ability to identify functional groups and its ease of use. Interestingly, it allows the capture of electronic effects via their influence on the bon ...

The Schiff-bases [N,N'-Bis(2-hydroxybenzylidene)-benzene-1,4-diamine (L-1), N,N'-Bis(5-bromo-2-hydroxybenzylidene)-benzene-1,4-diamine (L-2), N,N'-Bis(2-hydroxy-3-methoxy-benzylidene)-benzene-1,4-diamine (L-3), and N,N'-Bis(2-hydroxynaphthylidene)-benzene- ...

High-energy-density and low-cost calcium (Ca) batteries have been proposed as 'beyond-Li-ion' electrochemical energy storage devices. However, they have seen limited progress due to challenges associated with developing electrolytes showing reductive/oxida ...

In this paper we study the nodal lines of random eigenfunctions of the Laplacian on the torus, the so-called 'arithmetic waves'. To be more precise, we study the number of intersections of the nodal line with a straight interval in a given direction. We ar ...

Accurate description of finite-temperature vibrational dynamics is indispensable in the computation of two-dimensional electronic spectra. Such simulations are often based on the density matrix evolution, statistical averaging of initial vibrational states ...

State-to-state molecule/surface scattering experiments prepare the incident molecules in a specific quantum state and measure the quantum state distribution of the scattered molecules. The comparison of state resolved experiments with theory can serve as s ...

In this thesis we present the design of two setups to study low-energy collisions between neutral species: an electron velocity map imaging for chemi-ionisation reactions and a merged electrostatic guide for polar molecules scattering. In the past few yea ...

Magnetic skyrmions are whirl-like spin configurations with particle-like properties protected by non-trivial topology. Due to their unique spin structures and dynamical properties, they have attracted tremendous interests over the past decade, from fundame ...

Amorphous solids are structurally disordered. They are very common and include glasses, colloids, and granular materials, but are far less understood than crystalline solids. Key aspects of these materials are controlled by the presence of excitations in w ...

Phonon-Ion Interactions: Designing Ion Mobility Based on Lattice Dynamics

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Single molecule fluorescence and phosphorescence studies using a scanning tunneling microscope

Bronze-Phase TiO2 as Anode Materials in Lithium and Sodium-Ion Batteries

Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations br

Water management of the proton exchange membrane fuel cells: Optimizing the effect of microstructural properties on the gas diffusion layer liquid removal

An integrated flexible film as cathode for High-Performance Lithium-Sulfur battery

Methylidyne Adsorption on Pt(211) Probed by Reflection Absorption Infrared Spectroscopy (RAIRS)

Relaxation time shift of Cobalt related internal friction peak in WC-Co cemented carbide

Structures of the (Imidazole)(n)H+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations

Resolving the charging paradox of neat oil droplets in water

Broadband visible two-dimensional spectroscopy of molecular dyes

Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy

Binding affinity of p-PD-based schiff-bases towards human serum albumin; in-vitro and in-silico assessment

Monocarborane cluster as a stable fluorine-free calcium battery electrolyte

Intermediate and small scale limiting theorems for random fields

Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Thermo-Field Gaussian Wavepacket Dynamics

State-to-state surface scattering of methane studied by bolometric infrared laser tagging detection

Studies of cold chemistry in crossed and merged neutral beams

Real space and reciprocal space investigations of the spin dynamics in skyrmion-hosting materials

Local excitations in amorphous solids