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Publications

A comparative laboratory study of soft X-ray-induced ionization and fragmentation of five small PAH cations

An X-ray spectroscopy study of structural stability of superhydrogenated pyrene derivatives

Chiral molecule candidates for trapped ion spectroscopy by ab initio calculations: From state preparation to parity violation

Effect of stacking interactions on charge transfer states in photoswitches interacting with ion channels

HOAX: A hyperparameter optimisation algorithm explorer for neural networks

Large vibrationally induced parity violation effects in CHDBrI +

M-Chem: a modular software package for molecular simulation that spans scientific domains

Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase

How Reproducible Are QM/MM Simulations?: Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur

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Press/media

AI reduces computational time required to study fate of molecules exposed to light

AI reduces computational time required to study fate of molecules exposed to light