GiovanniMaria Piccini

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michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
Joachim SauerProfessor of Chemistry, Humboldt-University, BerlinVerified email at chemie.hu-berlin.de
Konrad TiefenbacherUniversity Basel / ETH ZürichVerified email at unibas.ch
Dan MendelsTechnion - Israel Institute of TechnologyVerified email at technion.ac.il
Maristella AlessioDepartment of Chemistry, KU Leuven, 3001 Leuven, BelgiumVerified email at kuleuven.be
Vassiliki-Alexandra (Vanda) GlezakouDistinguished Scientist, ORNLVerified email at ornl.gov
Roger RousseauPhysical Sciences Directorate, Chemical Sciences Division, Oak Ridge National LabVerified email at ornl.gov
Emanuele GrifoniPQE GroupVerified email at pqegroup.com
Johannes LercherTU München, Pacific Northwest National LaboratoryVerified email at ch.tum.de
Paolo CarloniForschungszentrum JülichVerified email at fz-juelich.de
Yuanshuai LiuUtrecht UniversityVerified email at uu.nl
Riccardo CapelliDepartment of Biosciences, Università degli Studi di MilanoVerified email at unimi.it
Haiyang NiuNorthwestern Polytechnical UniversityVerified email at nwpu.edu.cn
Yue-Yu Zhang （张越宇）Fudan University; ETHZ; Imperial College LondonVerified email at imperial.ac.uk
Mauro StenerProfessore di chimica fisica, Università di TriesteVerified email at units.it
Arpan KunduPost Doc, Pritzker School of Molecular Engineering, The University of ChicagoVerified email at uchicago.edu
Kaido SillarResearch Fellow in Chemical Physics, University of TartuVerified email at ut.ee
Lorenzo CattiAssistant Professor, Tokyo Institute of TechnologyVerified email at m.titech.ac.jp
Zacharias Faidon BrotzakisBSRC "Alexander Fleming"Verified email at fleming.gr
Yi Isaac YangShenzhen Bay LaboratoryVerified email at szbl.ac.cn

GiovanniMaria Piccini

Associate professor of theoretical chemistry at Università degli Studi di Modena e Reggio Emilia

Verified email at unimore.it

Molecular modelling Molecular simulations Enhanced sampling Computational catalysis


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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	427	2019
Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019	230	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	142	2015
Collective variables from local fluctuations D Mendels, GM Piccini, M Parrinello The journal of physical chemistry letters 9 (11), 2776-2781, 2018	138	2018
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	121	2016
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	120	2021
Effect of anharmonicity on adsorption thermodynamics GM Piccini, J Sauer Journal of chemical theory and computation 10 (6), 2479-2487, 2014	116	2014
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	106	2021
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	78	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	71	2016
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	61	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	60	2013
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	54	2020
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	50	2019
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	49	2019
Microscopic description of acid–base equilibrium E Grifoni, GM Piccini, M Parrinello Proceedings of the National Academy of Sciences 116 (10), 4054-4057, 2019	40	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), 2018	39	2018
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	36	2020
Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis GM Piccini, MS Lee, SF Yuk, D Zhang, G Collinge, L Kollias, MT Nguyen, ... Catalysis Science & Technology 12 (1), 12-37, 2022	35	2022
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	33	2018

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