@phdthesis{Schuerger2024,
  author    = {Sch{\"u}rger, Peter},
  title     = {Information-Theoretical Studies on Time-Dependent Quantum Systems},
  doi       = {10.25972/OPUS-35221},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-352215},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2024},
  abstract  = {In this thesis, we apply the information-theoretic approach in the context of quantum dynamics and wave packet motion: Information-theoretic measures are calculated from position and momentum densities, which are obtained from time-dependent quantum wave functions. The aim of this thesis is to benchmark, analyze and interpret these quantities and relate their features to the wave packet dynamics. Firstly, this is done for the harmonic oscillator (HO) with and without static disorder. In the unperturbed HO, the analytical study of coherent and squeezed states reveals time-dependent entropy expressions related to the localization of the wave function. In the disordered HO, entropies from classical and quantum dynamics are compared for short and long times. In the quantum case, imprints of wave packet revivals are found in the entropy. Then, the energy dependence of the entropy for very long times is discussed. Secondly, this is donefor correlated electron-nuclear motion. Here, entropies derived from the total, electronic and nuclear density, respectively, are calculated in position and momentum space for weak and strong adiabatic electronic coupling. The correlation between electron and nucleus is investigated using different correlation measures, where some of these functions are sensitive to the nodal structure of the wave function. An analytic ansatz to interpret the information-theoretical quantities is applied as well.},
  subject      = {St{\"o}rungstheorie},
  language  = {en}
}
@phdthesis{Issler2024,
  author    = {Issler, Kevin},
  title     = {Theory and simulation of ultrafast autodetachment dynamics and nonradiative relaxation in molecules},
  doi       = {10.25972/OPUS-35223},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-352232},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2024},
  abstract  = {In this thesis, theoretical approaches for the simulation of electron detachment processes in molecules following vibrational or electronic excitation are developed and applied. These approaches are based on the quantum-classical surface-hopping methodology, in which nuclear motion is treated classically as an ensemble of trajectories in the potential of quantum-mechanically described electronic degrees of freedom.},
  subject      = {Theoretische Chemie},
  language  = {en}
}
@phdthesis{Herok2024,
  author    = {Herok, Christoph},
  title     = {Quantum Chemical Exploration of Potential Energy Surfaces: Reaction Cycles and Luminescence Phenomena},
  doi       = {10.25972/OPUS-35218},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-352185},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2024},
  abstract  = {This work aims at elucidating chemical processes involving homogeneous catalysis and photo-physical relaxation of excited molecules in the solid state. Furthermore, compounds with supposedly small singlet-triplet gaps and therefore biradicaloid character are investigated with respect to their electro-chemical behavior. The work on hydroboration catalysis via a reduced 9,10-diboraanthracene (DBA) was preformed in collaboration with the Wagner group in Frankfurt, more specifically Dr. Sven Prey, who performed all laboratory experiments. The investigation of delayed luminescence properties in arylboronic esters in their solid state was conducted in collaboration with the Marder group in W{\"u}rzburg. The author of this work took part in the synthesis of the investigated compounds while being supervised by Dr. Zhu Wu. The final project was a collaboration with the group of Anukul Jana from Hyderabad, India who provided the experimental data.},
  subject      = {Simulation},
  language  = {en}
}