MolSpin

Introducing MolSpin, a remarkable creation born in the heart of our very own research group. MolSpin, which stands for Molecular Spin Dynamics, isn't just your run-of-the-mill software—it's a virtual playground for unraveling the mysteries of spin systems. Think of it as your personal spin dynamics laboratory, where you can dive into the captivating world of spins and explore their behavior in any context you desire.

Molspin features

But what sets MolSpin apart is its boundless nature. It is designed to be incredibly versatile, focusing on adaptability. This means that when the standard features don't quite fit the bill, you can easily craft new algorithms to suit your needs, making MolSpin your creative canvas. Forget the hassle of starting with a new script; MolSpin empowers you to extend its capabilities easily, allowing your imagination to roam freely.

And here's the real gem: MolSpin doesn't confine itself to specific types of calculations. While it excels at solving the Liouville-von Neumann equation, it's also a master of versatility. Whether diving into semi-classical simulations or even taking a sneak peek into the mesmerizing realm of quantum computing, MolSpin is your trusty companion, ready to help you explore the depths of spin dynamics in ways you've never imagined. It's not just software; it's a ticket to boundless discovery in the enchanting world of molecular spins.

For more information, please visit https://molspin.eu.

Recent Publications

Detection of the Carcinogen Benzo[a]pyrene through Photochemically Induced Dynamic Nuclear Polarization: Linking Liquid-State 1H NMR with Spatially Resolved Imaging, Mohd Humair Ali, Guzel Musabirova, Luca Gerhards, Ilia A. Solov'yov, John P. Berry, Jörg Matysik, A. Alia, Analytical Chemistry, 98, 13598-13608, (2026)
Reaction-yield detected magnetic resonance spectroscopy of radical pairs in cryptochrome-4a: a computational study, Pedro H. Alvarez, Luca Gerhards, Ilia A. Solov'yov, P.J. Hore, Free Radical Biology and Medicine, 251, 528-538, (2026)
Conformational Switching Controls Biradical Spin Dynamics in Flavin-Tryptophan Dyads, Guzel Musabirova, Olga B. Morozova, Alexey S. Kiryutin, Irina S. Anisimova, Ivan V. Zhukov, Tobias Theiss, Luca Gerhards, Ben G. E. Zoller, Tanja Gulder, Jørg Matysik, Ilia A. Solov'yov, Alexandra V. Yurkovskaya, Journal of the American Chemical Society, 148, 15897-15910, (2026)
Spin Relaxation Does Not Preclude Magnetic Field Effects on Lipid Autoxidation, Gesa Grüning, Luca Gerhards, Chris Sampson, Daniel R. Kattnig, Ilia A. Solov'yov, ACS Central Science, 12, 49-62, (2026)
Magnetosensitivity of Model Flavin-Tryptophan Radical Pairs in a Dynamic Protein Environment, Philip L. Benjamin, Luca Gerhards, Ilia A. Solov'yov, P. J. Hore, Journal of Physical Chemistry B, 129, 5937-5947, (2025)