M.Sc. Luca Gerhards (PhD Student)
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M.Sc. Luca Gerhards (PhD Student)
Current Research
Theoretical studies on photocatalytic sulfoxidation
- Modelling of a titanium dioxide-rutile(110) and -anatase(101) surface
- Coadsorption of sulfur dioxide and methane on titanium dioxide
- Application of ab initio quantum chemical methods to calculate
high-dimensional potential energy surfaces for ground and excited states
(CASSCF, CASPT2/NEVPT2)
Publications
- L. Gerhards and T. Klüner, Quantum Chemical Investigation of Photocatalytical Sulfoxidation of Hydrocarbons on TiO2, J. Phys. Chem. C, 2021, accepted for publication.
- F. Balzaretti, M. von Einem, L. Gerhards, W. Dononelli, T. Stauch, T. Klüner and S. Köppen, Charge-Transfer Promoted Fixation of Glyphosate on TiO2 - a Multiscale Approach, ChemRxiv, 2021.
- L. Mohrhusen, L. Gerhards, T. Klüner and K. Al-Shamery, Multidentate Interaction of Methylamine with Rutile TiO2 (110), J. Phys. Chem. C, 2021, 125, 11975–11986.
- A. Markovic, L. Gerhards, P. Sander, C. Dosche, T. Klüner, R. Beckhaus and G. Wittstock, Electronic Transitions in Different Redox States of Trinuclear 5,6,11,12,17,18‐Hexaazatrinaphthylene‐Bridged Titanium Complexes: Spectroelectrochemistry and Quantum Chemistry, ChemPhysChem, 2020, 21, 2506-2514. (Cover Page)
Master thesis (2017)
Title:
Ab initio cluster calculations on the adsorption of SO2 on a TiO2-Rutil(110) surface
Bachelor thesis (2015)
Title:
Determination of the temperature-dependent foaming and corrosion behaviours of aqueous solution of amines (Working group Brehm)