Dokumente Fakultät für Chemie (inkl. GAUSS) nach Gutachter "Mata, Ricardo Prof. Dr."
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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 ... -
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 ... -
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 ... -
Iron-Catalyzed C–H/N–H Activations for Annulation of Allenes, Alkynes, and Bicyclopropylidenes
(2020-11-16)Iron-catalyzed C–H/N–H activations for the annulation of allenes, alkynes, and bicyclopropylidenes were realized by using a customizable clickable triazole amide under mild reaction conditions. The powerful iron catalysis ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
Resource-Economical C–H Activation for Late-Stage Functionalization
(2021-07-07)Organic synthesis has traditionally relied on step-, time- and resource-intensive strategies, namely the functional group interconversion and, more recently, on cross-coupling reactions. These approaches have enabled the ... -
Resource-Economical Synthesis by Selective Metal-Catalyzed C–H Activations
(2021-04-30)The advent of new synthetic strategies has enriched the synthetic organic chemistry to access molecules with tremendous complexity. In this context, transition metal-catalyzed C−H activation has emerged as a powerful tool ... -
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 ... -
Synthesis of Orotidine-5'-monophosphate modifications for the study of the catalytic activity of the enzyme Orotidine-5'-monophosphate decarboxylase
(2022-01-27)In this thesis, the synthesis of OMPD substrate analogs was investigated to further elucidate the mechanism of the OMPD. As inhibiting molecules, 6-thioamido UMP, OMP methyl ester, reduced OMP, and nonpolar substituted ... -
Tailoring and Exploiting Magnetic Anisotropy in Low Coordinate 3d Transition Metal Complexes.
(2023-07-04)Among 3d transition metal based SMMs, Co(II) SMMs is the most-studied group owning to the high-spin electronic configuration (CoII, d7) which yields second-order spin-orbit coupling or even first-order spin-orbit coupling. ... -
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 ... -
Towards an Effective Synthesis of Functionalized Heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane
(2024-03-14)A reassessment of the Rh-catalyzed dimerization of norbornadiene to generate heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane (HCTD), a carbocyclic cage compound, has been conducted introducing novel π-acceptor ... -
Transformations of Energy-Related Small Molecules at Dinuclear Complexes
(2021-02-05)The urgent need for the development of carbon-neutral energy conversion schemes has inspired chemists worldwide to investigate catalytic water splitting using sunlight as the energy source. A key component for the preparation ... -
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. ...