Alumni

2021

Sascha Gehrke
Group:
Prof. Kirchner, Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn

Title of Thesis: The Influence of Solvent Reorganization on Organocatalytic Reactions
(Rheinische Friedrich-Wilhelms-Universität Bonn)

Publications

Gehrke, S.; Macchieraldo, R.; Kirchner, B., Understanding the fluidity of condensed phase systems in terms of voids - novel algorithm, implementation and application. Phys. Chem. Chem. Phys. 2019, 21, 4988-4997, https://doi.org/10.1039/C8CP07120A.

Gehrke, S.; Reckien, W.; Palazzo, I.; Welton, T.; Holloczki, O., On the carbene-like reactions of imidazolium acetate ionic liquids. Can theory and experiments agree? Eur. J. Org. Chem. 2019, 2019, 504-511, https://doi.org/10.1002/ejoc.201801050.

Macchieraldo, R.; Gehrke, S.; Batchu, N. K.; Kirchner, B.; Binnemans, K., Tuning solvent miscibility: a fundamental assessment on the example of induced methanol/n-dodecane phase separation. J Phys Chem B 2019, 123, 4400-4407, https://doi.org/10.1021/acs.jpcb.9b00839.

Gehrke, S.; Holloczki, O., Hydrogen bonding of N‐heterocyclic carbenes in solution: mechanisms of solvent reorganization. Chem. Eur. J. 2018, 24, 11594-11604, https://doi.org/10.1002/chem.201802286.

Gehrke, S.; von Domaros, M.; Clark, R.; Hollóczki, O.; Brehm, M.; Welton, T.; Luzar, A.; Kirchner, B., Structure and lifetimes in ionic liquids and their mixtures. Faraday Discuss. 2018, 206, 219-245, https://doi.org/10.1039/C7FD00166E.

Ingenmey, J.; Gehrke, S.; Kirchner, B., How to harvest Grotthuss diffusion in protic ionic liquid electrolyte systems. ChemSusChem 2018, 11, 1900-1910, https://doi.org/10.1002/cssc.201800436.

Riemer, D.; Schilling, W.; Goetz, A.; Zhang, Y.; Gehrke, S.; Hollóczki, O.; Das, S., CO2-catalyzed efficient dehydrogenation of amines with detailed mechanistic and kinetic studies. ACS Catal. 2018, 8, 11679-11687, https://doi.org/10.1021/acscatal.8b03059.

Smith, C. J.; Gehrke, S.; Holloczki, O.; Wagle, D. V.; Heitz, M. P.; Baker, G. A., NMR relaxometric probing of ionic liquid dynamics and diffusion under mesoscopic confinement within bacterial cellulose ionogels. J. Chem. Phys. 2018, 148, 193845, https://doi.org/10.1063/1.5016337

Gehrke, S.; Hollóczki, O., Are there carbenes in N-heterocyclic carbene organocatalysis? Angew. Chem., Int. Ed. 2017, 56, 16395-16398, https://doi.org/10.1002/anie.201708305. German Edition: Angew. Chem. 2017, 129: 16613–16617, https://doi.org/10.1002/ange.201708305.

Gehrke, S.; Schmitz, K.; Hollóczki, O., Is carbene formation necessary for dissolving cellulose in ionic liquids? J. Phys. Chem. B 2017, 121, 4521-4529, https://doi.org/10.1021/acs.jpcb.7b00631.

Gehrke, S.; Hollóczki, O., A molecular mechanical model for N-heterocyclic carbenes. Phys. Chem. Chem. Phys. 2016, 18, 22070-22080, https://doi.org/10.1039/C6CP02624A.

Anna Ulpe
Group:
Prof. Bredow, Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn

Title of Thesis: Quantenchemische Untersuchung der elektronischen Eigenschaften von Ferriten
(Rheinische Friedrich-Wilhelms-Universität Bonn)

Publications

Ulpe, A. C.; Bauerfeind, K. C. L.; Granone, L. I.; Arimi, A.; Megatif, L.; Dillert, R.; Warfsmann, S.; Taffa, D. H.; Wark, M.; Bahnemann, D. W.; Bredow, T., Photoelectrochemistry of ferrites: theoretical predictions vs. experimental results. Z. Phys. Chem. 2020, 234, 719-776, https://doi.org/10.1515/zpch-2019-1449.

Ulpe, A. C.; Bredow, T., GW-BSE calculations of electronic band gap and optical spectrum of ZnFe2O4: effect of cation distribution and spin configuration. ChemPhysChem 2020, 21, 546-551, https://doi.org/10.1002/cphc.201901088.

Ulpe, A.C.; Bauerfeind, K. C. L.; Bredow, T., Influence of spin state and cation distribution on stability and electronic properties of ternary transition-metal oxides, ACS Omega, 2019. 4, 4138-4146, https://doi.org/10.1021/acsomega.8b03254.

Rebeca Gomez Castillo
Group: Prof. DeBeer, Department of Inorganic Spectrosocopy, Max-Planck-Institut für Chemische Energiekonversion

Title of Thesis: Advanced X-ray Spectroscopic Techniques and New Applications to Metalloenzymes and Biomimetic Complexes
(Ruhr-Universiät Bochum)

Publications

Schulz, C. E.; Castillo, R. G.; Pantazis, D. A.; DeBeer, S.; Neese, F., Structure-spectroscopy correlations fori intermediate Q of soluble methane monooxygenase: insights from QM/MM calculations. J. Am. Chem. Soc. 2021, 143, 6560-6577,  https://doi.org/10.1021/jacs.1c01180.

Castillo, R. G.; Hahn, A. W.; Van Kuiken, B. E.; Henthorn, J. T.; McGale, J.; DeBeer, S., Probing physical oxidation state by resonant X-ray emission spectroscopy: applications to iron model complexes and nitrogenase. Angew. Chem., Int. Ed. 2021, 60, 10112-10121, https://doi.org/10.1002/anie.202015669. German Edition: Angew. Chem. 2021, 133, 10200-10209, https://doi.org/10.1002/ange.202015669.

Yu, M.; Moon, G.-h.; Castillo, R. G.; DeBeer, S.; Weidenthaler, C.; Tüysüz, H., Dual role of silver moieties coupled with ordered mesoporous cobalt oxide towards electrocatalytic oxygen evolution reaction. Angew. Chem., Int. Ed. 2020, 59, 16544-16552, https://doi.org/10.1002/anie.202003801. German Edition: Angew. Chem. 2020, 132, 16687-16695, https://doi.org/10.1002/ange.202003801.

Castillo, R.G.; Henthorn, J.; McGale, J.; Maganas, D.; DeBeer, S., Kβ X-ray emission spectroscopic study of a second-row transition metal (Mo) and its application to nitrogenase related model complexes. Angew. Chem., Int. Ed. 2020, 59, 12965-12975, https://doi.org/10.1002/anie.202003621. German Edition: Angew. Chem. 2020, 132, 13065-13075, https://doi.org/10.1002/ange.202003621.

Castillo, R.G.; Banerjee, R.; Allpress, C.; Rohde, G. T.; Bill, E.; Que  Jr., L.; Lipscomb, J. D.; DeBeer, S., High-energy resolution fluorescence detected X-ray absorption of the Q intermediate of soluble methane monooxygenase. J. Am. Chem. Soc. 2017, 139, 18024-18033, https://doi.org/10.1021/jacs.7b09560

News

The conference, “Exploring Reactivity with Spectroscopy” (ExpReS 2021), which was organised by students of the IMPRS-RECHARGE program, was held in an…

Read more

Anna Ulpe, doctoral student at Mulliken Center for Theoretical Chemistry (Rheinische Friedrich-Wilhelms-Universität Bonn) under the supervision of…

Read more

Rebeca Gomez Castillo, doctoral student in the group 'Inorganic Spectroscopy' under the supervision of Prof. Serena DeBeer (MPI CEC) successfully…

Read more