Luca Gerhards

Picture of Luca Gerhards
Involved in projects

Universität Oldenburg
Institut für Physik
Carl-von-Ossietzky-Str. 9-11
26129 Oldenburg, Germany


My experience focuses on photocatalytic surface reactions of small molecules, solid state physics, electronic excitations using highly accurate ab initio quantum chemical methods. Besides that, my current research is dedicated to spin dynamical processes and the description of spin relaxation in order to investigate the behavior of radicals in protein structures. I am also taking part on the development of the VIKING suite (scandinaVIan KIt for nanoscale modelinG), , which is a software toolkit tailored for addressing biomedical research problems using multiscale computational modeling techniques.


Research Interest:

  • Solid State Physics
  • Light-Matter-Interaction
  • Charge-Transfer Processes
  • Adsorption of Small Molecules on Surfaces
  • Density Functional Theory (DFT, TD-DFT)
  • Multireference Methods (CASSCF, NEVPT2, MR-CI)
  • Spin Dynamics
  • Spin Relaxation (Redfield Theory)
  • NMR and EPR Spectroscopy
  • Protein Structures
  • Biochemical Reactions



Quantum Chemical Investigation of Photocatalytical Sulfoxidation of Hydrocarbons on TiO2, L. Gerhards, Thorsten Klüner, Journal of Physical Chemistry C, 125, 13313-13323, (2021)
Multidentate Interaction of Methylamine with Rutile TiO2 (110), L. Mohrhusen, L.Gerhards, D. Hirsch, Thorsten Klüner, K. Al-Shamery, Journal of Physical Chemistry C, 125, 11975-11986, (2021)
Charge-Transfer Promoted Fixation of Glyphosate on TiO2 - a Multiscale Approach, F. Balzaretti, M. von Einem, L. Gerhards, W. Dononelli, T. Stauch, Thorsten Klüner, S. Köppen, ChemRxiv, (2021)
Electronic Transitions in Different Redox States of Trinuclear 5,6,11,12,17,18-Hexaazatrinaphthylene-Bridged Titanium Complexes: Spectroelectrochemistry and Quantum Chemistry, A. Markovic, L. Gerhards, P. Sander, C. Dosche, Thorsten Klüner, R. Beckhaus, G. Wittstock, ChemPhysChem, 21, 2506-2514, (2020)