Publications Jun.-Prof Piccini

1. Li, T.R; Huk, F.; Piccini, G.; Tiefenbacher, K.* Hydrogen bond synchronized dual activation enables the unified β-selective O-glycosylation inside a molecular capsule, Nat. Chem. 2022.
2. Piccini, G.*; Lee, M.S; Yuk, S.; Zhang, D.; Collinge, G.; Kollias, L.; Nguyen, M.T.; Glezakou*, V.; Rousseau, R.* Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis, Catal. Sci. Technol. 2021, 12, 12-37.
3. Bonati, L.; Piccini, G.; Parrinello, M.* Deep learning the slow modes for rare events sampling, Proc. Natl. Ac. Sci. 2021, 118 (44).
4. Grifoni, E.; Piccini, G.; Lercher, J.A.; Glezakou*, V.; Rousseau*, R.; Parrinello, M.* Confinement effects and acid strength in Zeolites. Nat. Commun., 2021, 12 (2630).
5. Grifoni, E.; Piccini, G.; Parrinello, M.* Tautomeric Equilibrium in Condensed Phases. J. Chem. Theory Comput. 2020, 16 (10), 6027–6031.
6. Knezevic, M.; Heilmann, M.; Piccini G.; Tiefenbacher K. Overriding Intrinsic Reactivity in Aliphatic C–H Oxidation: Preferential C3/C4 Oxidation of Aliphatic Ammonium Substrates. Angew. Chem. Int. Ed. 2020, 59, 12387–12391.
7. Merget, S.; Catti, L.; Piccini, G.; Tiefenbacher, K*. Requirements for Terpene Cyclizations inside the Supramolecular Resorcinarene Capsule: Bound Water and Its Protonation Determine the Catalytic Activity. J. Am. Chem. Soc. 2020, 142, 9, 4400-4410.
8. Ponte, F*.; Piccini, G.; Sicilia, E.; Parrinello, M. A Metadynamics Perspective on the Reduction Mechanism of the Pt(IV) Asplatin Prodrug. J. Comput. Chem. 2019, 24, 9572–9575.
9. The PLUMED consortium (more than 50 authors) Promoting Transparency and Reproducibility in Enhanced Molecular Simulations. Nat. Methods 2019, 16 (8), 670–673.
10. Piccini, G*.; Parrinello, M. Accurate Quantum Chemical Free Energies at Affordable Cost. J. Phys. Chem. Lett. 2019, 10 (13), 3727–3731.
11. Capelli, R.*; Bochicchio, A.; Piccini, G.; Casasnovas, R.; Carloni, P.*; Parrinello, M. Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations. J. Chem. Theory Comput. 2019, 15 (5), 3354–3361.
12. Zhang, Y.-Y.; Niu, H.; Piccini, G.; Mendels, D.; Parrinello, M.* Improving Collective Variables: the Case of Crystallization. J. Chem. Phys. 2019, 150 (9), 094509.
13. Grifoni, E.; Piccini, G.; Parrinello, M.* Microscopic Description of Acid–Base Equilibrium. Proc. Natl. Ac. Sci. 2019, 116 (10), 4054–4057.
14. Danese, M.*; Bon, M.; Piccini, G.; Passerone, D. The Reaction Mechanism of the Azide–Alkyne Huisgen Cycloaddition. Phys. Chem. Chem. Phys. 2019, 21 (35), 19281–19287.
15. Piccini, G.*; Removing Barriers to understand Chemistry. Bunsenmagazin. 2019, 1, 4-12. Perspective article on Ewald-Wicke Prize 2019.
16. Mendels, D.; Piccini, G.; Brotzakis, Z. F.; Yang, Y. I.; Parrinello, M.* Folding a Small Protein Using Harmonic Linear Discriminant Analysis. J. Chem. Phys. 2018, 149 (19), 194113.
17. Piccini, G.; Mendels, D.; Parrinello, M.* Metadynamics with Discriminants: a Tool for Understanding Chemistry. J. Chem. Theory Comput. 2018, 14 (10), 5040–5044.
18. Mendels, D.; Piccini, G.; Parrinello, M.* Collective Variables from Local Fluctuations. J. Phys. Chem. Lett. 2018, 9 (11), 2776–2781.
19. Piccini, G.; Polino, D.; Parrinello, M.* Identifying Slow Molecular Motions in Complex Chemical Reactions. J. Phys. Chem. Lett. 2017, 8, 4197–4200.
20. Piccini, G.; McCarty, J. J.; Valsson, O.; Parrinello, M.* Variational Flooding Study of a SN2 Reaction. J. Phys. Chem. Lett. 2017, 8, 580–583.
21. Rehak, F. R.; Piccini, G.; Alessio, M.; Sauer, J.* Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites. Phys. Chem. Chem. Phys. 2020, 22, 7577-7585.
22. Piccini, G.; Alessio, M.; Sauer, J.* Ab Initio Study of Methanol and Ethanol Adsorption on Brønsted Sites in Zeolite H-MFI. Phys. Chem. Chem. Phys. 2018, 20 (30), 19964–19970.
23. Kundu, A.; Piccini, G.; Sillar, K.; Sauer, J.* Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks. J. Am. Chem. Soc. 2016, 138 (42), 14047–14056.
24. Piccini, G.; Alessio, M.; Sauer, J.* Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy. Angew. Chem. Int. Ed. 2016, 55 (17), 5235–5237.
25. Piccini, G.; Alessio, M.; Sauer, J*.; Zhi, Y.; Liu, Y.; Kolvenbach, R.; Jentys, A.; Lercher, J. A.* Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab Initio Theory and Experiment for H-Chabazite. J. Phys. Chem. C 2015, 119 (11), 6128–6137.
26. Piccini, G*.; Sauer, J. Effect of Anharmonicity on Adsorption Thermodynamics. J. Chem. Theory Comput. 2014, 10 (6), 2479–2487.
27. Piccini, G.; Sauer, J.* Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes. J. Chem. Theory Comput. 2013, 9 (11), 5038–5045.
28. Piccini, G.; Havenith, R. W. A.; Broer, R.; Stener, M.* Gold Nanowires: a Time-Dependent Density Functional Assessment of Plasmonic Behavior. J. Phys. Chem. C 2013, 117 (33), 17196–17204.