Author

Christoph Schran

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Preprint Oct 2026

How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene

Simulations of water at solid interfaces routinely disagree on basic properties, from contact angle to friction, depending on the model used, whether an empirical force field or a density functional theory (DFT) exchange-correlation (XC) approximation. Yet no accurate computational reference has been available to deter...

Xavier R. Advincula, Y. Litman, Jiu-Yang Shi et al. · 0 citations

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