@article{RiesAlbrightSilvestreetal.1986,
  author    = {Ries, Wolfgang and Albright, Thomas and Silvestre, Jerome and Bernal, Ivan and Malisch, Wolfgang and Burschka, Christian},
  title     = {Unusual structural features of a siloxane},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-31925},
  year      = {1986},
  abstract  = {Crystals of the R, S diastereoisomer of [Cp(CO)\(_2\)-FeSiCH\(_3\)F]\(_2\)O are monoclinic, space group ndc (No. 14), with a = 846.0(3) [836.4(1»), b = 768.0(3) [757.1(1»), c = 1548.5(4) [1522.3(2)] pm, {3 = 97.34(3t [97.47(3t] at 300 K [120 K] with Z = 2. Even at 120 K the Si-O-Si fragment is found to be strictly linear due to crystallographically imposed symmetry. To explain the unusual electron distribution derived from the X-ray data collected, several types of possible disorders are discussed, none of which leads to a satisfying explanation. Retaining the Ci symmetry (linear Si-O-Si fragment in the final model) the important bond lengths are Fe-Si 226.7(1) [226.5(1)] pm, Si-F 160.9(2) [161.8(2)] pm, Si-O 160.3(1) [161.1(1)] pm, Si-C 185.0(3) [185.6(3)] pm. The electronic features of this compound were probed via molecular orbital calculations of the extended Hiickel type. It was found that the lone pairs on the siloxane oxygen were tipped away from cylindrical symmetry. The tipping was directed toward the fluorine substituents on the silicon atoms and away from the CpFe(CO)\(_2\) units. A pertubational approach was utilized to rationalize this effect.},
  subject      = {Chemie},
  language  = {en}
}
@article{FinzeReiss2012,
  author    = {Finze, Maik and Reiss, Guido J.},
  title     = {Trimethyl­sulfonium 1-amino-6-fluoro-2,3,4,5,7,8,9,10,11,12-decaiodo-1-carba-closo-dodeca­borate},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-75397},
  year      = {2012},
  abstract  = {no abstract available},
  subject      = {Chemie},
  language  = {en}
}
@phdthesis{Bauer2023,
  author    = {Bauer, Christian},
  title     = {Towards ecological and efficient electrochemical energy storage in supercapacitors and sodium ion batteries using onion-like carbon},
  doi       = {10.25972/OPUS-31795},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-317956},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2023},
  abstract  = {In this thesis, the usage of onion-like carbon (OLC) for energy storage applications was researched regarding sustainability, performance and processability. This work targets to increase the scientific understanding regarding the role of OLC in electrodes and to facilitate a large-scale production, which is the foundation for commercial application. Research was devoted to increase the knowledge in the particular field, to yield synergistic approaches and a shared value regarding sustainability and performance.},
  subject      = {Elektrochemie},
  language  = {en}
}
@article{HellerHerdeis1993,
  author    = {Heller, Eberhard and Herdeis, Claus},
  title     = {Synthesis of 2S,5S- and 2R,5S-5-Hydroxypipecolic Acid via Amide-Methylenation of S-5-Hydroxy-2-piperidone with Dimethyltitanocene},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-38288},
  year      = {1993},
  abstract  = {A route to 2S,5S-and 2R,5S-hydroxypipecolic acid is presented, starting with the enantiopure 5S-5-hydroxy-piperidone 7. The key step of this reaction sequence is the chemoselsctive methylenation of the amide carbonyl group of 8 with dimethyltitanocene 9 to 10. The transformation of the exocyclic enecarbamate double bond to the carboxylic acid group is best accomplished via hydroboration/oxidation to the alcohol 11a,b. Separation and oxidation of the dlastereomers 11a,b, to 148. and 14b, and hydrolysis furnishes the diastereomeric pipecolic acids 15a and 15b in enantiopure form.},
  subject      = {Chemie},
  language  = {en}
}
@article{KuehnBurschkaWerner1982,
  author    = {Kuehn, A. and Burschka, Christian and Werner, H.},
  title     = {Synthesis and molecular structure of C\(_5\)H\(_5\)(P-/-Pr\(_3\))Pd(η\(^1\), η\(^3\)-C\(_3\)H\(_4\))Pd(P-/-Pr\(_3\))Br: a compound formed through insertion of allene into a metal-metal bond\(^1\)},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-46592},
  year      = {1982},
  abstract  = {No abstract available},
  subject      = {Chemie},
  language  = {en}
}
@phdthesis{Gerlach2023,
  author    = {Gerlach, Marius David},
  title     = {Spectroscopy of fulminic acid HCNO with VUV- and soft X-ray radiation},
  doi       = {10.25972/OPUS-32972},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-329722},
  school      = {Universit{\"a}t W{\"u}rzburg},
  year      = {2023},
  abstract  = {Die Fulmins{\"a}ure HCNO wurde zum ersten Mal im Jahre 1800 synthetisiert und wurde seitdem immer wieder verwendet, um neue chemische Konzepte und Theorien zu entwickeln. Durch die erstmalige Entdeckung der Fulmins{\"a}ure im Weltall im Jahr 2009 ist die Fulmins{\"a}ure heutzutage vor allem im Bereich der Astrochemie interessant. In dieser Doktorarbeit haben wir die Interaktion von Fulmins{\"a}ure mit interstellar Strahlung, genauer mit VUV- sowie weicher R{\"o}ntgenstrahlung untersucht. In Zuge der Messung mit VUV-Strahlung konnten wir das Photoelektronenspektrum von HCNO mit hoher Aufl{\"o}sung aufnehmen und den Renner-Teller verzerrten Grundzustand des Kations mit Hilfe von Wellenpaketdynamiksimulationen beschreiben. Außerdem konnten wir den Mechanismus der dissoziativen Photoionisation bis zu einer Bindungsenergie von 15.3 eV aufkl{\"a}ren. Mit weicher R{\"o}ntgenstrahlung ist es m{\"o}glich die 1s Elektronen des HCNO zu ionisieren oder anzuregen. Der erzeugte Zustand zerf{\"a}llt anschließend durch einen Auger-Meitner Prozess, bei dem ein Auger-Elektron erzeugt wird. Im Zuge der Auger-Elektronenspektroskopie haben wir die kinetische Energie dieser Elektronen gemessen und konnten mittels quantenchemischer Rechnung die beobachten Signale analysieren. Wir untersuchten außerdem, wie das durch den Auger-Meitner Prozess erzeugte Ion zerf{\"a}llt. Hier konnten wir eine Selektivit{\"a}t des Zerfalls beobachten, je nachdem welches der 1s Elektronen im ersten Schritt angeregt oder ionisiert wurde. Diese Beobachtung konnten wir durch ein einfaches thermodynamisches Argument erkl{\"a}ren. Diese Arbeit gibt also ein vollst{\"a}ndiges Bild {\"u}ber die Interaktion von HCNO mit ionisierender Strahlung. Die erhaltenen Daten k{\"o}nnten f{\"u}r die Beschreibung von HCNO im interstellaren Raum Bedeutung haben.},
  subject      = {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}
}
@article{KauppSchleyerStolletal.1991,
  author    = {Kaupp, Martin and Schleyer, P. v. R. and Stoll, H. and Preuss, H.},
  title     = {Pseudopotential Approaches to Ca, Sr and Ba Hybrides. Why are some Alkaline Earth MX\(_2\) Compounds Bent?},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-31646},
  year      = {1991},
  abstract  = {Quasirelativistic and nonrelativistic lo-valence-electronp seudopotentialsf or Ca, Sr, and Ba are presented. Results of calculations with 6s6p5d basis sets for MH, MH\(^+\) , and MH\(_2\), are compared with all-electron and 2-valence-electron pseudopotential calculations with and , without core-polarization potentials. The lo-valence-electron pseudopotential approach agrees well with all-electron calculations. It circumvents problems for the 2-valence-electron pseudopotentials arising from an incomplete separation of valence and subvalence shells in polar molecular systems due to strongly contracted occupied (n - 1 )-d orbitals. All higherlevel calculations show SrH\(_2\) and BaII\(_2\), to be bent with angles of - 140° and 120°, respectively, while CaH\(_2\) is linear with a flat potential-energy surface for the bending motion. The use of a core-polarization potential together with the 2-valence-electronp seudopotentiala pproach allows an investigation of the relative importance of core-polarization vs direct d-orbital bonding participation as reasons for the bent structures. The calculations strongly suggest that both contribute to the bending in SrH\(_2\) and BaII\(_2\). Even at the Hartree-Fock level of theory lovalence- electronp seudopotentialc alculations given reasonablea nglesw hen the potentialenergy surface is not exceedingly flat, and only moderately contracted basis sets including both compact d functions and diffuse p functions are used. The effect of core-valence correlation and the importance off functions also are discussed.},
  subject      = {Chemie},
  language  = {en}
}
@article{AeschlimannBauerBayeretal.2012,
  author    = {Aeschlimann, Martin and Bauer, Michael and Bayer, Daniela and Brixner, Tobias and Cunovic, Stefan and Fischer, Alexander and Melchior, Pascal and Pfeiffer, Walter and Rohmer, Martin and Schneider, Christian and Str{\"u}ber, Christian and Tuchscherer, Philip and Voronine, Dimitri V.},
  title     = {Optimal open-loop near-field control of plasmonic nanostructures},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-75256},
  year      = {2012},
  abstract  = {Optimal open-loop control, i.e. the application of an analytically derived control rule, is demonstrated for nanooptical excitations using polarization-shaped laser pulses. Optimal spatial near-field localization in gold nanoprisms and excitation switching is realized by applying a shift to the relative phase of the two polarization components. The achieved near-field switching confirms theoretical predictions, proves the applicability of predefined control rules in nanooptical light-matter interaction and reveals local mode interference to be an important control mechanism.},
  subject      = {Chemie},
  language  = {en}
}
@article{BringmannHartungGoebeletal.1992,
  author    = {Bringmann, Gerhard and Hartung, Thomas and Goebel, Lothar and Schupp, Olaf and Ewers, Christian L. J. and Schoener, Bernd and Zagst, Rainer and Peters, Karl and Von Schnering, Hans Georg and Burschka, Christian},
  title     = {Novel concepts in directed biaryl synthesis, IX: Synthesis and structure of benzonaphthopyranones, useful bridged model precursors for stereoselective biaryl syntheses},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-46635},
  year      = {1992},
  abstract  = {A practicable two-step procedure for the preparation of a series of lactone-type bridged biaryls 7 as favorable substrates for subsequent atropisomer-selective ring-opening reactions is described. Due to the efficiency of the coupling step, which tolerates even a telt·butyl group next to the biaryl axis and avoids problems of regioselectivity, a variety of differently substituted representatives is prepared. These cover a broad range of steric hindrance and thus molecular distortion. The structures are investigated mainly by NMR spectroscopy and X-ray diffraction, showing the lactones 7 to be helically distorted, depending on the size of the residues R.},
  subject      = {Chemie},
  language  = {en}
}