Luca Gerhards

 

 

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.
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.
Beyond this, MolSpin seamlessly connects theoretical studies and experimental methods by simulating spectroscopic data.