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Journal of Chemical Theory and Computation|November 19, 2015
Effect of Anharmonicity on Adsorption ThermodynamicsGiovanniMaria Piccini, Joachim SauerJournal of Chemical Theory and Computation|November 20, 2015
Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal ModesGiovanniMaria Piccini, Joachim SauerAngewandte Chemie (International Ed. in English)|March 24, 2016
Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical AccuracyGiovanniMaria Piccini, Maristella Alessio, Joachim SauerPhysical Chemistry Chemical Physics : PCCP|July 20, 2018
Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFIGiovanniMaria Piccini, Maristella Alessio, Joachim SauerJournal of the American Chemical Society|October 18, 2016
Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic FrameworksArpan Kundu, GiovanniMaria Piccini, Kaido Sillar, et al.Physical Chemistry Chemical Physics : PCCP|April 1, 2020
Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal-organic frameworks and in acidic zeolitesFlorian R Rehak, GiovanniMaria Piccini, Maristella Alessio, et al.Journal of Chemical Information and Modeling|October 7, 2024
FESTA: A Polygon-Based Approach for Extracting Relevant Structures from Free Energy Surfaces Obtained in Molecular SimulationsValentin Istomin, GiovanniMaria PicciniThe Journal of Physical Chemistry Letters|June 28, 2019
Accurate Quantum Chemical Free Energies at Affordable CostGiovanniMaria Piccini, Michele ParrinelloNature Communications|February 21, 2026
Exploring chemistry and catalysis by biasing skewed distributions via deep learningZhikun Zhang, GiovanniMaria PicciniAngewandte Chemie (International Ed. in English)|March 24, 2022
Enantioselective Tail-to-Head Terpene Cyclizations by Optically Active Hexameric Resorcin[4]arene Capsule DerivativesDaria Sokolova, GiovanniMaria Piccini, Konrad TiefenbacherPageof 16