Author

Christoph Schran

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Open access Jul 2026

Deciphering the infrared spectrum of the hydrated proton using full-dimensional quantum dynamics

The nature of the aqueous proton has been traditionally interpreted through two limiting structural motifs: the Zundel and Eigen cations. However, experimental infrared (IR) spectra of the solvated proton reveal a far more dynamic character, as evidenced by distinct intensity modulations within the characteristic conti...

D. Mendive-Tapia, Christoph Schran, Banshi Das et al. · Nature Chemistry · 1 citation

Preprint Jul 2026

Rem3Di: Learning smooth, chiral 3D molecular descriptors from atomistic foundation models

Rem3Di is introduced, a representation-learning framework that repurposes latent features from atomistic foundation models as transferable molecular descriptors for property prediction and virtual screening and provides a route from simulation-trained atomistic representations to transferable, chirality-aware molecular...

Steffen Wedig, F. Burton, Rokas Elijošius et al. · 0 citations