Browsing Fakultät für Chemie (inkl. GAUSS) by Referee "Mata, Ricardo A. Prof. Dr."
Now showing items 1-15 of 15
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Schwingungsspektroskopische Untersuchungen der Wasserstoffbrückendynamik in Alkohol-α-Hydroxyester-Komplexen aus topologischer und chiraler Perspektive
(2024-04-26)The success of an organocatalytic reaction in which the bond between substrate and catalyst is non-covalent, e.g. in the form of a hydrogen bond, is determined by the topology of the hydrogen bond in the prereactive complex. ... -
Barriers of Protonation Reactions of Organometallics
(2023-09-20)Protonation reactions are entirely understood for simple organic and inorganic molecules and there are elaborated concepts to describe such acid-base reactions in both the solution and gas phase. For organometallic species, ... -
Diols under Investigation: Benchmarking their Monomers, Dimers and Chirality Recognition
(2022-12-14)A large variety of different 1-2,-diols are investigated with regards to their monomers, dimers and chirality recognition. Jet-Raman and microwave spectroscopy are used to spectrally characterise the systems. The results ... -
Investigation of Intermolecular Ketone-Alcohol Balances via FTIR Spectroscopy
(2022-11-24)Asymmetrically substituted carbonyl groups are predestinated to form two distinguishable hydrogen bridged complexes between the free electron pairs of the carbonyl oxygens and hydrogen bond donors like alcohols. These ... -
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 ... -
IR-Untersuchung von schwach gebundenen Molekülaggregaten im Überschallstrahl
(2020-11-16)Quantum chemical methods can be benchmarked by investigating cold and isolated molecular clusters in supersonic expansions via FTIR spectroscopy. The long absorption path necessary for sufficient intensity leads to a high ... -
Schwingungsspektroskopische Untersuchungen zur Chiralitätserkennung und Torsionsdynamik bei Alkoholen
(2020-10-20)In this thesis different implications of molecular chirality are explored by experimental and quantum chemical methods. Discriminating interactions between molecules of different handedness, termed chirality recognition, ... -
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 ... -
Computational Studies of Many-body effects in Molecular Crystals
(2019-04-12)A method for multiscale modeling of molecular crystals is presented - the additive crystal quantum mechanics/molecular mechanics model (ac-QM/MM). At the one-body level, a single molecule is chosen as the QM region. The ... -
Computational Study of Dispersion Interactions through Local Orbital Analysis
(2019-04-12)Non-covalent interactions are responsible for molecular aggregation and thus indispensable in the study of condensed matter. In chemical research, such information plays an important role for example in creating new drugs ... -
Hybrid Simulation Methods for Systems in Condensed Phase
(2018-05-23)Reactions in solution are important in the chemical and pharmaceutical industry as well as in biochemical contexts. In fact, the solvent effects are stronger than many other factors and can slow down or speed up a reaction ... -
Theoretical Studies of Ru- and Re-based Catalysts for Artificial Photosynthesis
(2018-02-07)The conversion of light into energy stored in a sustainable and economic way is one of the main challenges of the 21st century. Artificial photosynthesis is therefore an active research field in many parts of science. Molecular ... -
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. ... -
Radical Polymerization Kinetics of Non-Ionized and Fully-Ionized Monomers Studied by Pulsed-Laser EPR
(2016-06-29)The radical polymerization kinetics of non-ionized and fully-ionized monomers in organic and aqueous solution was investigated by SP–PLP–EPR, i.e., highly time-resolved single-pulse–pulsed-laser–polymerization (SP–PLP) in ... -
Charge Density Analysis of Low-Valent Tetrels
(2016-02-11)This thesis deals with the bonding situation of low valent tetrels. More precisely an experimental charge density study of the silylone (cAACcy)2Si was carried out in order to investigate whether the bonding in this new ...