Origin of Magnetic Anisotropy in Nickelocene Molecular Magnet and Resilience of Its Magnetic Behavior von Alessio, Maristella, Kotaru, Saikiran, Giudetti, Goran, Krylov, Anna I.

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Exploring the Global Reaction Coordinate for Retinal Photoisomerization: A Graph Theory-Based Machine Learning Approach von Giudetti, Goran, Mukherjee, Madhubani, Nandi, Samprita, Agrawal, Sraddha, Prezhdo, Oleg V., Nakano, Aiichiro

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Theoretical insights into the effect of size and substitution patterns of azobenzene derivatives on the DNA G-quadruplex von Gholamjani Moghaddam, Kiana, Giudetti, Goran, Sipma, Wouter, Faraji, Shirin

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How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV‑2 Main Protease by Carmofur von Giudetti, Goran, Polyakov, Igor, Grigorenko, Bella L., Faraji, Shirin, Nemukhin, Alexander V., Krylov, Anna I.

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Multiscale Simulations of the Covalent Inhibition of the SARS-CoV‑2 Main Protease: Four Compounds and Three Reaction Mechanisms von Grigorenko, Bella L., Polyakov, Igor V., Khrenova, Maria G., Giudetti, Goran, Faraji, Shirin, Krylov, Anna I., Nemukhin, Alexander V.

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