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.



Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment, Andrey V. Solov'yov, Alexey V. Verkhovtsev, Nigel J. Mason, Richard A. Amos, Ilko Bald, Gérard Baldacchino, Brendan Dromey,Martin Falk, Juraj Fedor, Luca Gerhards, Michael Hausmann, Georg Hildenbrand, Miloš Hrabovsk\'y, Stanislav Kadlec, Jaroslav Kočišek, Franck Lépine, Siyi Ming, Andrew Nisbet, Kate Ricketts, Leo Sala, Thomas Schlathölter, Andrew E. H. Wheatley, Ilia A. Solov'yov, Chemical Reviews, 124, 8014-8129, (2024)
Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1, Anders Frederiksen, Luca Gerhards, Peter Reinholdt, Jacob Kongsted, Ilia A. Solov'yov, Journal of Physical Chemistry B, 128, 6283-6290, (2024)
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)
Activation of Cryptochrome 4 from Atlantic Herring, Anders Frederiksen, Mandus Aldag, Ilia A. Solov'yov, Luca Gerhards, Biology, 13, 262-(1-13), (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)