Browsing Fakultät für Chemie (inkl. GAUSS) by Advisor & Referee "Behler, Jörg Prof. Dr."
Now showing items 1-13 of 13
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Of Resonances and Radicals – Hydrate Studies for Benchmarking
(2024-02-22)Theory experiment benchmarks are a valuable tool to improve quantum numerical methods. To provide experimental data suitable for benchmarking, this work focuses on the investigation of jet cooled hydrate clusters using ... -
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 ... -
Vibrational Frequencies of Molecular Systems using High Dimensional Neural Network Potentials
(2023-05-08)Computational Chemistry is an important field in chemistry which looks for solu- tions for several questions such as reaction mechanisms, design of experiments and understanding fundamental properties of molecules. For ... -
Vibrational dynamics of formic acid and its dimer: FTIR and Raman jet spectroscopy and theory
(2022-12-07)The vibrational spectroscopy of formic acid and its dimer (including deuterated isotopologues) is investigated using Raman and FTIR jet spectroscopy. The vibrational spectroscopic record of monomeric formic acid is reviewed, ... -
Development of a Generally Applicable Machine Learning Potential with Accurate Long-Range Electrostatic Interactions
(2022-08-16)Machine learning potentials (MLPs) have become an indispensable tool for large-scale atomistic simulations, due to their accuracy comparable with ab-initio methods at considerably reduced computational cost. The development ... -
Computational Description of Chemical Bond Formation Using Neural-Network Potentials: H-Atom Scattering from Graphene
(2022-08-01)When a hydrogen or a deuterium atom is interacting with a graphene surface during scattering events, its energy loss determines if the projectile will be adsorbed or scattered. The energy loss highly depends on the initial ... -
Ramanspektroskopische Untersuchung der Esterfaltung in Überschallexpansionen, Oder: Wie man bei der Suche nach der Haarnadel im Esterhaufen fünf auf einmal findet
(2022-06-29)The conformational preference of linear alkyl chains with an ester group in the center was investigated using Raman spectroscopy in supersonic expansions. Like alkanes, short esters prefer a stretched conformation, but ... -
Investigation of Lithium Manganese Oxides Using High-Dimensional Neural Networks
(2022-03-03)Unraveling the atomic and electronic processes in modern energy materials is a key to advances in many important applications, from battery technology to heterogeneous catalysis. A prominent electrode material in lithium ... -
Neural Network Potential Simulations of Copper Supported on Zinc Oxide Surfaces
(2021-09-28)Heterogeneous catalysis is an area of active research, because many industrially relevant reactions involve gaseous reactants and are accelerated by solid phase catalysts. In recent years, activity in the field has become ... -
Intermolecular energy scales based on aromatic ethers and alcohols
(2019-09-03)The interplay between London dispersion interactions and hydrogen bonding is investigated by the binding preference of molecular scale systems in the gas phase. These molecular complexes consist of small alcohol molecules ... -
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 ... -
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 ... -
Conformational spectroscopy of flexible chain molecules near the folding limit
(2018-02-22)The highly competitive conformational landscapes of flexible chain molecules are a difficult challenge even for modern quantum chemistry as several delicate effects, partially counterbalancing each other, play an important ...