Luca Gerhards


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






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

I am a developer of the software Molspin

As a theoretical chemist, I specialize in the exploration of electronic structures and chemical reactions in complex systems, notably within proteins and on surfaces. A core area of my research lies in spin-selective reactions, which can be altered by external magnetic fields, with the radical pair mechanism being a key focus. \br> Delving deeply into such spin-dependent processes in complex systems necessitates a profound knowledge of open quantum systems and advanced multiscale techniques. In my research, I bridge the gap between electronic structure insights and spin dynamics to effectively understand spin-dependent chemical reactions. Additionally, I am actively refining and integrating cuttingedge methods for large spin systems into our open-source MolSpin software. \br> Beyond this, MolSpin seamlessly connects theoretical studies and experimental methods by simulating spectroscopic data.



How do Antimicrobial Peptides Interact with the Outer Membrane of Gram-Negative Bacteria? Role of Lipopolysaccharidesin Peptide Binding, Anchoring, and Penetration, Justus C. Stephani, Luca Gerhards, Bishoy Khairalla, Ilia A. Solov'yov, Izabella Brand, ACS Infectious Diseases, 10, 763-778, (2024)
Structural Flexibility Slows Down Charge Transfers in Diaminoterephthalate-C60 Dyads, Daniel Timmer, Germann Hergert, Luca Gerhards, Daniel C. Lünemann, Nils Schröder, Tobias Greven, Jarl Ivar van der Vlugt, Antonietta De Sio, Ilia A. Solov'yov, Jens Christoffers, Christoph Lienau, Journal of Physical Chemistry C, 128, 2380-2391, (2024)
Biotin-cGMP and -cAMP are able to permeate through the gap junctions of some amacrine cells in the mouse retina despite their large size, Chunxu Yuan, Luca Gerhards, Ilia A. Solov'yov, Karin Dedek, Frontiers in Ophthalmology, 3, 1334602, (2024)
Peculiar Differences between Two Copper Complexes Containing Similar Redox-Active Ligands: Density Functional and Multiconfigurational Calculations, Luca Gerhards, Marco Werr, Olaf Hübner, Ilia A. Solov'yov, Hans-Jörg Himmel, Inorganic Chemistry, 63, 961-975, (2024)
Introducing the Automated Ligand Searcher, Luise Jacobsen, Jonathan Hungerland, Vladimir Bačić, Luca Gerhards, Fabian Schuhmann, Ilia A. Solov'yov, Journal of Chemical Information and Modeling, 63, 7518-7528, (2023)