Schwingungsspektroskopische Untersuchung der Aggregation und Isomerisierung von Modellpeptiden in der Jet-Expansion am Beispiel kleiner sekundärer Amide

Thomas, Forsting

doi:10.53846/goediss-8766

Cited by 2 publications

(7 citation statements)

References 202 publications

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“…70 The first version of the script, described in Ref. [198], was developed by T. Forsting and later extended by N. Lüttschwager. In the course of this work, an automated calibration algorithm that directly determines and assigns the neon peak positions from a measured spectrum (Octave; written by M. Gawrilow, see Ref.…”

Section: The Curry-jetmentioning

confidence: 99%

“…[199] (see also Refs. [196,198,200]). They proposed an empirically corrected value of 1.195 for max instead of 7∕6 ≈ 1.167 (Eq.…”

Section: Scattering Cross-sectionsmentioning

confidence: 99%

“…By comparison to VPT2 on the QB-PES or at the MP2 level, the absolute anharmonic VPT2 component is estimated to be 50-60 cm −1 too small which perfectly matches in size and direction the VPT2-DMC deviation on the transfer-learned dimer potential. 198 Turning to the zero-point-corrected dissociation energy, we can take the experimental value of 0 = 59.5(5) kJ mol −1 [148] and add the 'best' available -hybrid CCSD(T)-F12a/VDZ-F12//MP2/aVTZab initio VPT2 zero-point energy difference to derive = 67.4(5) kJ mol −1 . Miliordos and Xantheas showed that such an experimentally-derived well depth is matched by CCSD(T) at the complete basis set limit with 67.4(5) kJ mol −1 [102].…”

Section: Dissociation Energy Of the Cyclic Dimermentioning

confidence: 99%

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Vibrational dynamics of formic acid and its dimer: FTIR and Raman jet spectroscopy and theory

Nejad¹

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FTIR and Raman jet spectroscopy and theory DISSERTATION zur Erlangung des mathematisch-naturwissenschaftlichen Doktorgrades "Doctor rerum naturalium" der Georg-August-Universität Göttingen im Promotionsprogramm Chemie der Georg-August University School of Science (GAUSS) vorgelegt von ARMAN NEJAD aus Münster Göttingen 2022 Danksagung Die vorliegende Arbeit wurde im Januar 2022 als Dissertation an der Fakultät für Chemie der Georg-August-Universität Göttingen eingereicht. Diese Arbeit hätte nicht entstehen können ohne den entscheidenden und prägenden Einfluss auf meinen wissenschaftlichen Werdegang durch meinen Erstgutachter und Mentor Prof. Dr. Martin Suhm, der mich von einer Promotion im Fach Chemie überzeugt hat und das interdisziplinäre Verknüpfen von Physik und Chemie, Experiment und Theorie ermutigte und förderte sowie mir stets mit Rat und Tat zur Seite stand. Ihm gilt mein ganz besonderer Dank. Für die Übernahme des Zweitgutachtens möchte ich Prof.

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Section: The Curry-jetmentioning

confidence: 99%

“…[199] (see also Refs. [196,198,200]). They proposed an empirically corrected value of 1.195 for max instead of 7∕6 ≈ 1.167 (Eq.…”

Section: Scattering Cross-sectionsmentioning

confidence: 99%

Section: Dissociation Energy Of the Cyclic Dimermentioning

confidence: 99%

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Vibrational dynamics of formic acid and its dimer: FTIR and Raman jet spectroscopy and theory

Nejad¹

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“…Ever since its inception in 2006 [39] , the curry-jet underwent many changes constantly improving the signal-to-noise ratio of the setup [40,41] . Further improvements were made to measure non-volatile substances by introducing a heatable saturator and improving the signal quality [42][43][44][45][46] . M. Gawrilow introduced mass flow controllers to the setup simplifying the creation of mixtures [46] .…”

Section: Curry-jetmentioning

confidence: 99%

“…Hence, a heating series can provide valuable information about different oligomers. The tubing can be The graphic was adapted to English and slightly modified from the versions of M. Gawrilow [47] and T. Forsting [45,48] .…”

Section: Curry-jetmentioning

confidence: 99%

Diols under Investigation: Benchmarking their Monomers, Dimers and Chirality Recognition

Hartwig¹

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Additionally, I would like to thank the institutes workshops for always helping out with any issues that came up. Here, I would like to especially thank Reinhard Hildebrandt and Mike Zippert of the mechanical workshop. The former helped to design a custom heat-exchanger and the latter helped with the acquisition of new pressure regulators. Furthermore, I would also like to thank Rainer Oswald for helping out when problems arose with the Chemie-Cluster and making quantum-chemistry programs available as modules. Thanks also go to Stefan Grimme who allowed for the use of the xTB and CREST programs on the Chemie-Cluster which have been developed by his group. Special thanks also goes to Laura N. Schiebel, for whom I had the pleasure to supervise her bachelor thesis. She also continued researching open questions of her bachelor project as a research assistant (Junior Bencher), funded by the DFG as part of the RTG. I would also like to thank her for proof-reading large parts of this work.Furthermore, I would like to thank the entire Suhm group for the great atmosphere, be it during conferences, table football games, group trips or game nights. I am also grateful I to Robert Medel for proof-reading the monomer chapter and providing computational data for tri-tert-butyl-methanol. Further thanks go to Maxim Gawrilow, Arman Nejad, Sophie Schweer and Taija Fischer for help and advise regarding experimental and nonexperimental work. Additionally, I would like to thank the entire Schnell Group for the warm welcome during my research stay in Hamburg.Last but not least, I would like to thank my family and friends for their support.

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Schwingungsspektroskopische Untersuchung der Aggregation und Isomerisierung von Modellpeptiden in der Jet-Expansion am Beispiel kleiner sekundärer Amide

Abstract: SchwingungsspektroskopischeUntersuchung der Aggregation und Isomerisierung von Modellpeptiden in der Jet-Expansion am Beispiel kleiner sekundärer Amide DISSERTATION zur Erlangung des mathematisch-naturwissenschaftlichen Doktorgrades "Doctor rerum naturalium" der Georg-

Cited by 2 publications

References 202 publications

Vibrational dynamics of formic acid and its dimer: FTIR and Raman jet spectroscopy and theory

Vibrational dynamics of formic acid and its dimer: FTIR and Raman jet spectroscopy and theory

Diols under Investigation: Benchmarking their Monomers, Dimers and Chirality Recognition

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