| 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 | 106 | 2019 |
| 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 | 97 | 2015 |
| 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 | 82 | 2016 |
| Effect of anharmonicity on adsorption thermodynamics GM Piccini, J Sauer Journal of chemical theory and computation 10 (6), 2479-2487, 2014 | 78 | 2014 |
| 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 | 61 | 2013 |
| Collective variables from local fluctuations D Mendels, GM Piccini, M Parrinello The journal of physical chemistry letters 9 (11), 2776-2781, 2018 | 51 | 2018 |
| 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 | 46 | 2013 |
| 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 | 40 | 2016 |
| 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 | 26 | 2017 |
| 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 | 24 | 2018 |
| 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 | 19 | 2019 |
| 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 | 15 | 2018 |
| Improving collective variables: The case of crystallization YY Zhang, H Niu, GM Piccini, D Mendels, M Parrinello The Journal of chemical physics 150 (9), 094509, 2019 | 13 | 2019 |
| 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), 194113, 2018 | 13 | 2018 |
| Microscopic description of acid–base equilibrium E Grifoni, GM Piccini, M Parrinello Proceedings of the National Academy of Sciences 116 (10), 4054-4057, 2019 | 11 | 2019 |
| 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 | 9 | 2020 |
| Accurate quantum chemical free energies at affordable cost GM Piccini, M Parrinello The journal of physical chemistry letters 10 (13), 3727-3731, 2019 | 9 | 2019 |
| Identifying slow molecular motions in complex chemical reactions GM Piccini, D Polino, M Parrinello The journal of physical chemistry letters 8 (17), 4197-4200, 2017 | 9 | 2017 |
| 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 | 5 | 2020 |
| The reaction mechanism of the azide–alkyne Huisgen cycloaddition M Danese, M Bon, GM Piccini, D Passerone Physical Chemistry Chemical Physics 21 (35), 19281-19287, 2019 | 4 | 2019 |
Joachim SauerProfessor of Chemistry, Humboldt-University, BerlinEmail verificata su chemie.hu-berlin.de
