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Practical matters How to find us S.S. (Shirin) Faraji, Prof Dr

Publications

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

INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations

Intramolecular hydrogen transfer in DNA induced by site-selective resonant core excitation

Providing theoretical insight into the role of symmetry in the photoisomerization mechanism of a non-symmetric dithienylethene photoswitch

Soft-x-ray spectroscopy of coronene plus and (coronene plus H) plus cations: The influence of hydrogenation on electronic structure and photofragmentation

Synergistic interplay between photoisomerization and photoluminescence in a light-driven rotary molecular motor

Binding of azobenzene and p-diaminoazobenzene to the human voltage-gated sodium channel Nav1.4

Influence of the crystal packing in singlet fission: One step beyond the gas phase approximation

Influence of the Environment on Shaping the Absorption of Monomeric Infrared Fluorescent Proteins

Q-Force: Quantum Mechanically Augmented Molecular Force Fields

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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