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  • QD1-999  (15)
  • Q1-390
  • KIT Scientific Publishing  (18)
  • English  (18)
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  • 1
    Publication Date: 2024-04-05
    Description: In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF reference wave functions. The usefulness of the developed tool is illustrated with selected chemical applications.
    Keywords: QD1-999 ; coupled-cluster theory ; explicit correlation ; transition-state theory ; CCSD ; thema EDItEUR::P Mathematics and Science::PN Chemistry
    Language: English
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  • 2
    Publication Date: 2024-04-05
    Description: This computational study investigates diverse bonding situations in nanostructures (carbon nanotubes, fullerenes, metal compounds) spanning a broad range of energies. Weak, dispersive interactions and covalent metal-ligand and metal-metal bonding are examined. The results of efficient density functional calculations are compared to those of correlated wavefunction calculations on model systems. This rigorous validation is crucial in evaluating the balance between computational cost and accuracy.
    Keywords: QD1-999 ; open-cage fullerenes ; single-walled carbon nanotubes ; subvalent aluminium and magnesium compounds ; computational chemistry ; nanostructures ; thema EDItEUR::P Mathematics and Science::PN Chemistry
    Language: English
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  • 3
    Publication Date: 2024-04-05
    Description: Ultraschnelle Dynamik von verschiedenen organischen und anorganischen molekularen Systemen wurde unter Verwendung der zeitaufgelöste Anregungs-Abfrage-Technik in Kombination mit anderen spektroskopischen Methoden untersucht. Diese Dynamik umfasst, z.B. die Relaxationsprozesse in Metalloporphyrins, die Ladungstransfer zwischen Donor und Akzeptor durch DANN-Doppelhelix sowie die Dynamik von Ladungsträger in anorganischen nanostrukturierten zyklischen koordinierten Eisen-Lanthanoide Clustern.
    Keywords: QD1-999 ; Lanthanide ; Femtosecond Spectroscopy ; DNA ; Metalloporphyrin ; Ultrafast Dynamics ; thema EDItEUR::P Mathematics and Science::PN Chemistry
    Language: English
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  • 4
    Publication Date: 2024-04-05
    Description: The photoinduced dynamics of radical precursors in solution were investigated by means of femtosecond transient absorption spectroscopy assisted by quantum chemical calculations. The investigated systems show a wide range of excited state lifetimes ranging from tens of femtoseconds to nanoseconds. Thus, in the first case, on the investigated time scale the dynamics of the generated radicals can be additionally investigated. In the latter case only the excited singlet lifetime is observable.
    Keywords: QD1-999 ; femtosecond spectroscopy ; radical ; photolysis ; thema EDItEUR::P Mathematics and Science::PN Chemistry
    Language: English
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  • 5
    Publication Date: 2024-04-05
    Description: The treatise is the first coherent and comprehensive presentation of the important sub-field of ""technology entrepreneurship"" emphasizing the science and engineering perspectives. It is a presentation of technology entrepreneurship as an inter-cultural approach referring to the US and Germany. It integrates micro- and macro aspects referring to numerous cases of firms' foundations. The book provides also a new semi-quantitative approach to growth of new technology ventures.
    Keywords: QD1-999 ; Unternehmertum ; Unternehmer ; Technology ; Entrepreneurship ; Science ; Firmengründungen ; TechnikEntrepreneurs ; Firms' Foundations ; Wissenschaft ; thema EDItEUR::P Mathematics and Science::PN Chemistry
    Language: English
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  • 6
    Publication Date: 2024-04-05
    Description: This book lays out a numerical framework for the detailed description of heterogeneous chemistry, electrochemistry and porous media transport in solid-oxide fuel cells (SOFC). Assuming hydrogen as the only electrochemically active species, a modified Butler-Volmer equation is used to model the electrochemical charge transfer.
    Keywords: QD1-999 ; Elektrochemie ; thema EDItEUR::P Mathematics and Science::PN Chemistry
    Language: English
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  • 7
    Publication Date: 2024-04-05
    Description: The investigation of the interfacial phase transitions in fluid systems with short-range intermetallic interactions are of great interest. The phenomena were studied in two systems exhibiting a liquid-liquid miscibility gap: at the fluid/wall interface in fluid KxKCl1-x and at the fluid/vacuum interface of the Ga1 xBix alloys. To characterize the interfacial changes of the ultra thin films (composition, thickness and their evolution with time) the spectroscopic ellipsometry was performed over a wide spectral range. Whereas in the experiments on KxKCl1-x an existing ellipsometer could be used, a completely new UHV-apparatus including the in-situ phase modulation ellipsometer had to be developed for Ga1 xBix alloys. For the KxKCl1-x system new results on complete wetting at solid-liquid coexistence as well as in the homogenous liquid phase (prewetting) are presented. The spectra show the typical F center absorption which indicates that the film is a salt-rich phase. The thickness strongly increases approaching the monotectic from 30 to 440 nm, which is in agreement with the tetra point wetting scenario. For this interpretation a quantitative description of the excess Gibbs energy has been developed. For the Ga1 xBix system the results on complete wetting, surface freezing and oscillatory interfacial instabilities are presented. The high-precision spectra have been recorded approaching the liquid-liquid miscibility. These spectra have been modeled using a Ga-Bi effective medium approximation for the substrate covered by a film of liquid Bi. The measurements give evidence of tetra point wetting in the Ga-Bi system. First ellipsometric study of the surface freezing in Ga-Bi has been performed. Within the miscibility gap a very interesting effect of surface and bulk oscillatory instability was observed. The details of this process at present are not well understood, but a qualitative description is given.
    Keywords: QD1-999 ; molten salt ; surface phase transition ; spectroscopic ellipsometry ; Ga-Bi alloys ; thema EDItEUR::P Mathematics and Science::PN Chemistry
    Language: English
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  • 8
    Publication Date: 2024-04-05
    Description: The emission of dibenzofurans and dioxins from industrial processes is a major environmental concern. Focussing on dibenzofuran, this study tend to improve our understanding of the general oxidation chemistry and to provide a mechanism suitable for future modelling studies.Based on quantum chemical methods, energies, chemical structures and reactions are calculated numerically. Not only stable molecules and radicals, but also transition states are reported in this work.
    Keywords: QD1-999 ; ab initio ; Transition state theory ; Thermochemistry ; DFT ; Dioxin ; Dibenzofuran ; Groupe additivity ; Kinetics ; QRRK ; Isodesmic reactions ; thema EDItEUR::P Mathematics and Science::PN Chemistry
    Language: English
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  • 9
    Publication Date: 2024-04-05
    Description: Zn electrodeposition in the under- (UPD) and overpotential (OPD) ranges by means of in-situ Scanning Tunneling Microscopy (STM) was examined, supported by in-situ cyclic voltammetry and chronoamperometrie. The underpotential deposition of Zn follows a layer-by-layer growth. For the first time the formation of three successive Zn monolayers has been observed in the UPD range. It has been shown, that the UPD of Zn is complicated due to surface alloying. The same growth mechanism extends from the UPD into OPD range until Al bulk deposition sets in. The UPD of Al at 100 mV vs. Zn/Zn(II) is marked by Moiré pattern formation. For the first time in this system the effective tunneling barrier f has been measured by STS. A first insight into the 2D phase formation of electrodeposited Zn at the electrolyte / electrode interface was obtained from STM images at various times and potentials. Before a coherent layer is formed wormlike structures are observed characteristic of spinodal decomposition. This implies a first order phase transition, which has been resolved here for the first time for 2D electrodeposition.
    Keywords: QD1-999 ; electrochemistry ; spinodal decomposition ; STM ; zinc ; layer growth ; thema EDItEUR::P Mathematics and Science::PN Chemistry
    Language: English
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  • 10
    Publication Date: 2024-04-05
    Description: The treatise is the first coherent and comprehensive presentation of the important sub-field of ""technology entrepreneurship"" emphasizing the science and engineering perspectives. It is a presentation of technology entrepreneurship as an inter-cultural approach referring to the US and Germany. It integrates micro- and macro aspects referring to numerous cases of firms' foundations. The book provides also a new semi-quantitative approach to growth of new technology ventures.
    Keywords: QD1-999 ; Unternehmertum ; Unternehmer ; Technology ; Entrepreneurship ; Science ; Firmengründungen ; TechnikEntrepreneurs ; Firms' Foundations ; Wissenschaft ; thema EDItEUR::P Mathematics and Science::PN Chemistry
    Language: English
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