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GiovanniMaria Piccini
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Promoting transparency and reproducibility in enhanced molecular simulations
M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ...
Nature methods 16 (8), 670-673, 2019
3692019
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16 (8), 670-673, 2019
1942019
Accurate adsorption thermodynamics of small alkanes in zeolites. Ab initio theory and experiment for H-chabazite
GM Piccini, M Alessio, J Sauer, Y Zhi, Y Liu, R Kolvenbach, A Jentys, ...
The Journal of Physical Chemistry C 119 (11), 6128-6137, 2015
1352015
Collective variables from local fluctuations
D Mendels, GM Piccini, M Parrinello
The journal of physical chemistry letters 9 (11), 2776-2781, 2018
1182018
Ab initio calculation of rate constants for molecule–surface reactions with chemical accuracy
GM Piccini, M Alessio, J Sauer
Angewandte Chemie 128 (17), 5321-5323, 2016
1122016
Effect of anharmonicity on adsorption thermodynamics
GM Piccini, J Sauer
Journal of chemical theory and computation 10 (6), 2479-2487, 2014
1102014
Deep learning the slow modes for rare events sampling
L Bonati, GM Piccini, M Parrinello
Proceedings of the National Academy of Sciences 118 (44), e2113533118, 2021
852021
Confinement effects and acid strength in zeolites
E Grifoni, GM Piccini, JA Lercher, VA Glezakou, R Rousseau, M Parrinello
Nature communications 12 (1), 2630, 2021
792021
Gold nanowires: a time-dependent density functional assessment of plasmonic behavior
GM Piccini, RWA Havenith, R Broer, M Stener
The Journal of Physical Chemistry C 117 (33), 17196-17204, 2013
742013
Ab Initio prediction of adsorption isotherms for small molecules in metal–organic frameworks
A Kundu, GM Piccini, K Sillar, J Sauer
Journal of the American Chemical Society 138 (42), 14047-14056, 2016
652016
Quantum chemical free energies: Structure optimization and vibrational frequencies in normal modes
GM Piccini, J Sauer
Journal of chemical theory and computation 9 (11), 5038-5045, 2013
582013
Metadynamics with discriminants: A tool for understanding chemistry
GM Piccini, D Mendels, M Parrinello
Journal of chemical theory and computation 14 (10), 5040-5044, 2018
552018
Requirements for terpene cyclizations inside the supramolecular resorcinarene capsule: bound water and its protonation determine the catalytic activity
S Merget, L Catti, GM Piccini, K Tiefenbacher
Journal of the American Chemical Society 142 (9), 4400-4410, 2020
472020
Improving collective variables: The case of crystallization
YY Zhang, H Niu, GM Piccini, D Mendels, M Parrinello
The Journal of chemical physics 150 (9), 2019
472019
Chasing the full free energy landscape of neuroreceptor/ligand unbinding by metadynamics simulations
R Capelli, A Bochicchio, GM Piccini, R Casasnovas, P Carloni, ...
Journal of chemical theory and computation 15 (5), 3354-3361, 2019
422019
Microscopic description of acid–base equilibrium
E Grifoni, GM Piccini, M Parrinello
Proceedings of the National Academy of Sciences 116 (10), 4054-4057, 2019
352019
Folding a small protein using harmonic linear discriminant analysis
D Mendels, G Piccini, ZF Brotzakis, YI Yang, M Parrinello
The Journal of chemical physics 149 (19), 2018
352018
Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI
GM Piccini, M Alessio, J Sauer
Physical Chemistry Chemical Physics 20 (30), 19964-19970, 2018
322018
Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites
FR Rehak, GM Piccini, M Alessio, J Sauer
Physical Chemistry Chemical Physics 22 (14), 7577-7585, 2020
312020
Variational Flooding Study of a SN2 Reaction
GM Piccini, JJ McCarty, O Valsson, M Parrinello
The journal of physical chemistry letters 8 (3), 580-583, 2017
312017
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