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Chemistry of Materials : a Publication of the American Chemical Society|March 6, 2023
First-Principles Thermodynamics of CsSnI3Lorenzo Monacelli, Nicola MarzariNano Letters|October 27, 2025
Extreme Anharmonicity and Thermal Contraction of One-Dimensional WiresChiara Cignarella, Lorenzo Bastonero, Lorenzo Monacelli, et al.Physical Review Letters|December 27, 2014
Static dielectric permittivity of ice from first principlesNicéphore Bonnet, Nicola MarzariPhysical Review Letters|May 23, 2006
Static dielectric properties of carbon nanotubes from first principlesBoris Kozinsky, Nicola MarzariThe Journal of Chemical Physics|August 3, 2012
Transport properties of room-temperature ionic liquids from classical molecular dynamicsOliviero Andreussi, Nicola MarzariEntropy (Basel, Switzerland)|September 28, 2021
TOLOMEO, a Novel Machine Learning Algorithm to Measure Information and Order in Correlated Networks and Predict Their StateMattia Miotto, Lorenzo MonacelliThe Journal of Chemical Physics|September 11, 2009
Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: application to periodic hydrogen chainsP Umari, Nicola MarzariThe Journal of Physical Chemistry. C, Nanomaterials and Interfaces|June 11, 2025
Charged Adsorbates on Metallic Surfaces from Periodic to Open Boundary ConditionsNicéphore Bonnet, Nicola MarzariJournal of Chemical Theory and Computation|May 21, 2024
Solvation Free Energies from Machine Learning Molecular DynamicsNicéphore Bonnet, Nicola MarzariThe Journal of Chemical Physics|December 3, 2025
Adsorption of short-chain perfluoroalkyl substances (PFAS) on functionalized activated carbon from first principlesNicéphore Bonnet, Nicola MarzariPageof 18