Browsing Fakultät für Chemie (inkl. GAUSS) by Advisor & Referee "Wodtke, Alec Prof. Dr."
Now showing items 1-20 of 24
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Reactivity at surfaces with high-dimensional neural network potentials
(2023-07-24)The surface of a material is critical for its properties, especially in heterogeneous catalysis. Surfaces properties can be probed, for example, by H atom scattering. However ab-inito theoretical investigations of H atom ... -
Binary Planet–Satellite Nanostructure Using RAFT Polymer
(2020-08-06)This thesis provides a series of strategies to fabricate hierarchically arranged nanohybrids from distinct nanoparticles using polymer linkers. Benefit from the controlled reversible-deactivation radical polymerization ... -
Oberflächenstrukturen modulierter Systeme - Darstellung von regelmäßig angeordneten, polaren Nanodomänen mittels Piezoresponse Force Microscopy
(2020-07-23)Piezo force microscopy has been used to visualize nanoscaled surface charge density waves in a modulated ferroelectric system for the first time. Those self-organized structures are found in incommensurate systems close ... -
Investigation of Polymer-Filler Interactions Using Functionalized Nanoparticles
(2020-03-16)Silica and carbon black (CB) particles were successfully functionalized by exploiting the characteristic features of the reversible addition--fragmentation chain transfer (RAFT) polymerization. This enabled both the ... -
Scattering of vibrationally excited NO from vanadium dioxide
(2020-01-24)This work investigates the surface dynamics of vanadium dioxide with nitric oxide in dependence of its metal-to-insulator transition (MIT) at 68 °C. At lower temperatures VO2 has a monoclinic lattice structure which has ... -
Theoretical high-resolution spectroscopy for reactive molecules in astrochemistry and combustion processes
(2019-12-19)Rovibrational spectroscopy is a prime tool for the indirect investigation of molecular potential energy surfaces (PES). Naturally, theoretical predictions of molecular spectra have been the focus of numerous works since ... -
MD simulations of atomic hydrogen scattering from zero band-gap materials
(2019-07-26)This work deals with simulations of atomic hydrogen beam scattering from various surfaces. The studied surfaces are several (post-)transition metals, an insulator and graphene. Simulations were run with a self-written ... -
The Dynamics of Highly Vibrationally Excited CO Scattered from Metal Surfaces
(2019-04-26)Supersonic molecular beams of highly vibrationally excited CO are scattered from atomically clean Au(111) and Ag(111) surfaces. Specifically, incident CO is prepared in the (v = 17, J = 0) state of the electronic ground ... -
Photoionization and vibrational spectroscopy of sodium doped water clusters
(2019-04-15)In this work sodium doped water clusters are studied by means of photoionization reflectron time-of-flight mass spectrometry. Addition of an laser pulse of infrared radiation to the photoionization laser pulse sequence ... -
Weak Hydrogen Bonds to Molecular Nitrogen and Oxygen as Experimental Benchmarks for Quantum Chemistry
(2019-03-22)Small molecular complexes in the gas phase weakly bound by hydrogen bonds to molecular nitrogen and oxygen are studied by vibrational and rotational spectroscopy. The obtained experimental data are used as benchmarks for ... -
Inelastic H-Atom scattering from ultra-thin films
(2018-09-05)This thesis contains experimental and theoretical fundamental studies of energy transfer processes on various surfaces via inelastic hydrogen atom scattering using the Rydberg atom tagging machine. The initial investigations ... -
Implementing Ion Imaging to Probe Chemical Kinetics and Dynamics at Surfaces
(2018-07-03)In this thesis I present a novel surface science apparatus and new methods to measure and analyze reaction kinetics at surfaces. By combining crossed-beam surface scattering with universal fs-laser ionization and ion ... -
Generation of H-Atom Pulses and Associative Desorption of Hydrogen Isotopologues from Metal Surfaces
(2018-03-28)Part I of this work introduces a technique for the generation of H-atom pulses with unprecedented time resolution. In part II an extensive study of the associative desorption reaction of hydrogen isotopologues from metal ... -
From diatomic to polyatomic quantum-state-resolved molecule-surface scattering
(2017-10-10)In this work, molecule-surface scattering is studied for the diatomic molecule nitric oxide (NO) and the polyatomic molecule formaldehyde. Following the approach of “molecular surface science”, elementary steps in the ... -
Molecular Beam Scattering from Ultrathin Metallic Films
(2017-07-28)One of the goals of studying molecule-surface interactions is to understand the details of the chemical reactivity at surfaces. The exchange of energy between a gas and a solid is a complex sequence of events even when ... -
Dynamics of Hydrogen Atoms Scattering from Surfaces
(2017-01-06)Hydrogen atoms interactions with single crystal surfaces are the simplest processes in surface science, which are of both practical and fundamental interest. Chemical reactions of hydrogen atoms with single crystal surfaces ... -
High-Precision Particle Arrangement in Gold‒Polymer-Nanocomposites using RAFT Polymerization
(2016-11-17)This thesis provides a comprehensive analysis of the scientific background on nanocomposites generated via reversible-deactivation radical polymerization (RDRP) techniques. Starting from this basis, nanocomposites with the ... -
Theoretical Description of Hydrogen Atom Scattering off Noble Metals
(2016-07-01)I have constructed a full-dimensional potential energy surface (PES) for a H atom interacting with a Au(111) surface by fitting the analytic form of the Effective Medium Theory to density functional theory (DFT) energies. ... -
Diagonal and Off-Diagonal Anharmonicity in Hydrogen-Bonded Systems
(2016-05-11)The stretching wavenumber of a functional group exhibits a characteristic shift towards lower energies when serving as a hydrogen bond donor. This well-known effect constitutes an important tool for the study of such ... -
Orientation-dependent energy transfer in gas-surface collisions: Scattering of vibrationally excited nitric oxide from Au(111)
(2015-07-14)The work in my thesis is a contribution to the field of chemical dynamics at surfaces. In this field we seek to develop a detailed microscopic understanding of chemical events taking place on surfaces. Progress in ...