Theoretical chemistry · quantum dynamics · molecular biophysics

Luca
Gerhards

Carl von Ossietzky Young Researcher Fellow · University of Oldenburg

Connecting electronic structure, molecular motion and spin dynamics to understand magnetic-field effects, radical-pair chemistry and quantum phenomena in complex molecular and biological systems.

Spin chemistry Open quantum systems Multiscale modelling Magnetic resonance

Research profile

Quantum dynamics in realistic molecular environments

I am a theoretical chemist and Carl von Ossietzky Young Researcher Fellow at the Institute of Physics, Carl von Ossietzky University Oldenburg. My research combines electronic-structure theory, open quantum dynamics and multiscale molecular modelling to understand spin-selective chemistry and magnetic-resonance observables in complex molecular and biological systems.

A central objective is to bridge microscopic quantum dynamics and experiment: from radical-pair reactions and spin relaxation to photo-CIDNP, flavin photochemistry, cryptochromes, biomolecular electron transfer and magnetic-field effects in living systems.

Core themes

Research across chemistry, physics and biology

I develop theory and computational workflows that connect molecular structure and dynamics to quantum-spin observables.

01

Spin chemistry

Radical pairs, magnetic-field effects, coherent spin evolution, spin relaxation and stochastic quantum dynamics.

02

Multiscale modelling

Molecular dynamics, conformational ensembles, electronic structure and spin dynamics in one connected framework.

03

Magnetic resonance

Photo-CIDNP, EPR, NMR and reaction-yield detected magnetic resonance as mechanistic probes of spin chemistry.

04

Flavin photochemistry

Electron transfer, radical-pair formation and magnetosensitivity in cryptochromes and related flavoproteins.

05

Electronic structure

DFT, TD-DFT and multireference methods for excited states, charge transfer and magnetic parameters.

06

Scientific computing

General algorithms and high-performance implementations for open-system and large-spin-system simulations.

Selected recent work

From fundamental spin dynamics to biomolecular applications

Chemical Reviews · 2025

Weak Radiofrequency Field Effects on Biological Systems Mediated through the Radical Pair Mechanism

A broad assessment of biological magnetic-field effects mediated by radical-pair chemistry.

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Advances in Physics: X · 2026

Multiscale modeling approaches in biomolecular physics

A framework for connecting molecular structure, dynamics and quantum-level observables across scales.

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Free Radical Biology & Medicine · 2026

Reaction-yield detected magnetic resonance spectroscopy of radical pairs in cryptochrome-4a: a computational study

Reaction-yield detected magnetic resonance applied to radical-pair spin dynamics in cryptochrome-4a.

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Open-source software

MolSpin

I am the lead developer of MolSpin, a general and extensible molecular spin-dynamics framework for coherent and open-system simulations, relaxation, stochastic propagation and magnetic-resonance observables.

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Scientific communication

Teaching and invited talks

In 2026 I taught at the international Spin-Chemistry summer school and gave an invited lecture at the German Federal Office for Radiation Protection (BfS) on the relevance of radical-pair mechanisms for radiation protection.