Browsing Fakultät für Chemie (inkl. GAUSS) by Advisor & Referee "Mata, Ricardo Prof. Dr."
Now showing items 21-40 of 40
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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 ... -
Chemical Concepts and X-ray Technologies challenged by Charge Density
(2019-03-27)Investigation of interesting effects on Dibenzylediselenide upon X-ray irradiation, Assessment of the latest generation of X-ray area detectors, Investigation of Frustrates Lewis Pairs (FLP) and chalcogen bonding with ... -
Computational Studies of ThDP-Dependent Enzymes
(2019-03-27)ThDP-dependent enzymes catalyze a variety of biochemical reactions in all domains of life. The mechanistic studies on these complex systems require a wide range of complementary bioanalytical tools. In this context, ... -
Chemie im Übergang zwischen Schule und Hochschule
(2018-07-05)Chemistry is a subject with high dropout rates at universities worldwide. The main reasons for these dropout rates are problems with understanding basic chemistry concepts, such as acid-base-reactions, chemical equilibrium ... -
Host-Guest Chemistry of Acridone-based Coordiantion Cages
(2018-06-07)Supramolecular coordination cages, assembled from organic ligands and metal cations, are of broad interest due to their versatile topologies and properties. Discrete cages often possess a secluded cavity, which allows ... -
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 ... -
Kinetik der radikalischen Polymerisation von Monomeren mit mesogener Seitengruppe in isotroper und anisotroper Lösung
(2018-03-19)This work targets the radical polymerization of reactive mesogens in isotropic and anisotropic solution. Kinetic coefficients were determined via pulse-laser polymerization in conjunction with size-exclusion chromatography ... -
Tuning Mesoporous Silica Structures via RAFT Polymers: From Multiblock Copolymers as new Templates to Surface Modification
(2018-03-06)In this work, new procedures to tailor mesoporous silica thin films are presented. On the one hand, linear multiblock copolymers were utilized as structure directing agents for the synthesis of mesoporous silica thin films. ... -
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 ... -
Low-Scaling Local and Fragment Self-Consistent Field Potentials in Molecular Systems
(2018-01-04)Due to the steep scaling of computational cost with increasing system size in self-consistent field calculations, approximations are required in order to make biomolecular applications amenable. Two approaches are presented ... -
Characterization of Physical and Chemical Properties of Synthetic Polymer using Ion Mobility-Mass Spectrometry
(2017-12-13)This thesis focuses on developing analytical methodologies based on ion mobility-mass spectrometry (IM-MS) for both physical and chemical properties of synthetic polymer. Beyond numerical experimental data, a comprehensive ... -
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 ... -
Estimating Molecular Weights of Organometallics in Solution with Diffusion NMR Techniques
(2017-03-31)This PhD thesis focuses on diffusion NMR spectroscopy and the utilisation of the external calibration curve (ECC) diffusion-ordered spectroscopy (DOSY) technique on the estimation of molecular weights of organometallic ... -
Assessment of Single Crystal X-ray Diffraction Data Quality
(2017-03-13)This PhD thesis focuses on single crystal X-ray diffraction data quality, the handling of systematic errors during data collection and the appropriate modelling of experimental charge density distributions. The development ... -
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 ... -
Der Einfluss von Defekten auf das Schaltverhalten ferroelektrisch modulierter Substanzen
(2016-04-26)The influence of defects on the phase transition behavior of A2BX4-compounds was studied by diffraction methods, impedance spectroscopy and atomic force microscopy. It was found that chemical point defects have a strong ... -
Schwingungsdynamik in O−H···O-verbrückten Aggregaten: FTIR-Spektroskopie vom Nah- bis zum Ferninfraroten
(2015-10-13)This work focuses on the vibrational dynamics of molecular clusters featuring intermolecular O–H···O hydrogen bonds. For this purpose the clusters are generated in supersonic jet expansions and probed via FTIR spectroscopy ... -
Raman-Spektroskopie kleiner Moleküle und Molekülaggregate im Überschallstrahl nach thermischer Anregung
(2015-07-06)Small molecules and clusters have been characterized by spontaneous Raman scattering in a supersonic expansion. It is shown how vibrational and rotational temperatures in the jet can be determined using the Stokes/anti-Stokes ... -
Development of Hybrid QM/QM Local Correlation Methods for the Study of Metal Sites in Biomolecular Catalysis
(2015-06-08)Metal-containing systems present a challenge for both theoretical and experimental chemists. Joint efforts are required to fully understand their complex electronic structure and their role in catalysis. On the side of ... -
Study of peptide interactions in solution through the use of local correlation methods
(2014-12-03)The forces that control peptides conformations in solution have intrigued scientists over the decades. Understanding the former is of high interest, since they present a direct impact in the function and stability of enzymes ...