SJ

Sascha Jähnigen

Research Associate · Freie Universität Berlin

I am a theoretical chemist fascinated by multiscale chirality and cooperative dynamics in complex systems. My work centers on vibrational optical activity, developing quantum mechanical tools for its calculation, and on ab initio and stochastic molecular dynamics to simulate realistic molecular motion.

Recent Highlights

Beschreibung
Our recent paper "Implementation of Girsanov Reweigthing in CP2K" has been accepted for publication in Communications in Applied Mathematics and Computational Science. Preprint→
Beschreibung
I had the pleasure to talk about "Chirality and Vibrational Circular Dichroism in the Solid State" on the 61st Symposium on Theoretical Chemistry in Berlin. Talks→
Beschreibung
New preprint: "Optical Activity in Crystalline Solids: Theoretical Formulations of Vibrational Circular Dichroism." Check it out→
Show more
01

Research Areas

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Chirality in the Condensed Phase

We aim for a classification and quantification of supramolecular chirality in liquids, crystals, and at interfaces.

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Vibrational Optical Activity

Through Vibrational Circular Dichroism (VCD), we probe how chiral structure manifests in spectral observables, unlocking an atomistic understanding of molecular systems.

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ab initio Molecular Dynamics

We carry out "virtual experiments" through real-time molecular dynamics simulations, combining DFT potentials with stochastic tools to capture realistic molecular motion.

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Nuclear Velocity Perturbation Theory

NVPT is our central tool for coupling nuclear and electronic degrees of freedom beyond the Born-Oppenheimer approximation, enabling the calculation of chiroptical properties.

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Selected Publications

2025

The genesis of OH-stretching vibrational circular dichroism in chiral molecular crystals

Chemical Science 2025, 16, 9833–9842

S. Jähnigen*, R. Vuilleumier, A. Zehnacker*

2023

Vibrational Circular Dichroism Spectroscopy of Chiral Molecular Crystals: Insights from Theory

Angew. Chem. Int. Ed. 2023, 62, e202303595 · Angew. Chem. 2023, 135, e202303595

S. Jähnigen*

2021

Computation of Solid-State Vibrational Circular Dichroism in the Periodic Gauge

J. Phys. Chem. Lett. 2021, 12, 7213–7220

S. Jähnigen*, A. Zehnacker, R. Vuilleumier*

VIP
Full publication list → Google Scholar ↗
03

Selected Talks

Sep 2025

Chirality and Vibrational Circular Dichroism in the Solid State

61st Symposium on Theoretical Chemistry (STC)

Berlin, Germany

Aug 2025

Chirality and Vibrational Circular Dichroism in the Solid State

20th International Conference on Chiroptical Spectroscopy

Debrecen, Hungary

Invited
Mar 2024

Periodic Calculations of Vibrational Circular Dichroism: How are they supposed to work?

123rd Annual Conference of the German Bunsen Society for Physical Chemistry

Aachen, Germany

Mar 2023

Vibrational Circular Dichroism of Crystals: The Interplay of Symmetry and Chirality

31st Annual Meeting of the German Crystallographic Society (DGK)

Frankfurt a. M., Germany

Aug 2022

Computation of VCD in the Periodic Gauge

7th International Conference on Vibrational Optical Activity (VOA7)

Edmonton, Canada

Invited
Full talk list →
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Contact

I am happy to discuss my research and explore collaborations. The best way to reach me is by email.

Impressum

Dr. Sascha Jähnigen

Freie Universität Berlin

Fachbereich Biologie, Chemie, Pharmazie

Institut für Chemie und Biochemie

Physikalische und Theoretische Chemie

Arnimalle 22

14195 Berlin

Deutschland

E-Mail: sascha.jaehnigen@fu-berlin.de

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