Publications

Optical Activity in Crystalline Solids: Theoretical Formulations of Vibrational Circular Dichroism

WIREs Computational Molecular Science — under review

S. Jähnigen*

Invited review · preprint available

After 50 Years of Vibrational Circular Dichroism Spectroscopy: Challenges and Opportunities of Increasingly Accurate and Complex Experiments and Computations

J. Phys. Chem. Lett. 2024, 15, 8813–8828

J. Bloino*, S. Jähnigen*, C. Merten*

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*

Invited review

Implementation of Girsanov Reweighting in CP2K

Communications in Applied Mathematics and Computational Science 2026 — accepted

S. Jähnigen, B. G. Keller*

How Thermostats Influence Dynamics Across Time Scales: A Systematic Study from Fast Motions to Slow Transitions

Molecular Simulation 2026 — accepted

F. Heinz, S. Jähnigen, J.-L. Schäfer, B. G. Keller*

Modeling the Vibrational Circular Dichroism Spectroscopy of Phenylcyclohexanediol Solvated in Dimethyl Sulfoxide Using Polarizable Molecular Dynamics

J. Phys. Chem. B 2026, 130, 765–777

E. Boyer, L. C. G. D'haese, J. Bowles, S. Jähnigen, K. Le Barbu-Debus, R. Vuilleumier, A. Zehnacker, F. Calvo*, C. Clavaguéra*

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

Chemical Science 2025, 16, 9833–9842

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

Vibrational circular dichroism spectroscopy with a classical polarizable force field: alanine in the gas and condensed phases

ChemPhysChem 2024, e202300982

J. Bowles, S. Jähnigen, F. Agostini, R. Vuilleumier, A. Zehnacker, F. Calvo*, C. Clavaguéra*

Influence of the environment on the infrared spectrum of alanine: an effective modes analysis

J. Chem. Phys. 2023, 158, 094305

J. Bowles, S. Jähnigen, R. Vuilleumier, F. Calvo, C. Clavaguéra, F. Agostini*

How Crystal Symmetry Dictates Non-Local Vibrational Circular Dichroism in the Solid State

Angew. Chem. Int. Ed. 2023, 62, e202215599 · Angew. Chem. 2023, 135, e202215599

S. Jähnigen*, K. Le Barbu-Debus, R. Guillot, R. Vuilleumier, A. Zehnacker*

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*

The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution

Phys. Chem. Chem. Phys. 2021, 23, 17232–17241

S. Jähnigen, D. Sebastiani, R. Vuilleumier*

Hydrogen Bond between a Tyrosine Residue and the C-Ring Propionate Has a Direct Influence on Conformation and Absorption of the Bilin Cofactor in Red/Green Cyanobacteriochromes

J. Phys. Chem. B 2021, 125, 1331–1342

S. Altmayer, S. Jähnigen, L. Köhler, C. Wiebeler, C. Song, D. Sebastiani*, J. Matysik*

Carbon Atoms Speaking Out: How the Geometric Sensitivity of ¹³C Chemical Shifts Leads to Understanding the Colour Tuning of Phycocyanobilin in Cph1 and AnPixJ

Molecules 2020, 25, 5505

S. Jähnigen, D. Sebastiani*

Assessing cluster models of solvation for the description of vibrational circular dichroism spectra: synergy between static and dynamic approaches

Phys. Chem. Chem. Phys. 2020, 22, 26047–26068

K. Le Barbu-Debus, J. Bowles, S. Jähnigen, C. Clavaguéra, F. Calvo, R. Vuilleumier, A. Zehnacker*

Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism

Angew. Chem. Int. Ed. 2018, 57, 13344–13348 · Angew. Chem. 2018, 130, 13528–13532

S. Jähnigen, A. Scherrer, R. Vuilleumier, D. Sebastiani*

Structural heterogeneity in parent ground-state structure in AnPixJg2 revealed by spectroscopy and theory

Phys. Chem. Chem. Phys. 2017, 19, 13882–13894

L. K. Scarbath-Evers, S. Jähnigen, H. Elgabarty, C. Song, R. Narikawa, J. Matysik*, D. Sebastiani*

Quantum cluster equilibrium model of N-methyl-formamide–water binary mixtures

J. Chem. Phys. 2016, 144, 064305

M. von Domaros, S. Jähnigen, J. Friedrich, B. Kirchner*

Heterobimetallic complexes with highly flexible 1,1'-bis(phospholanoalkyl)ferrocene ligands

Dalton Trans. 2015, 44, 18760–18768

A. Schmied, A. Straube, T. Grell, S. Jähnigen, E. Hey-Hawkins*

ChirPy — A Python package for chirality, dynamics, and molecular vibrations

Zenodo, 4775330

S. Jähnigen et al.

CPMD — Development version for periodic quantum linear response (NVPT)

S. Jähnigen

CP2K — Development version for Girsanov reweighting

S. Jähnigen