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Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
Free accessArXiv | 2021| -
Ionic polarization-induced current-voltage hysteresis in ch3nh3pbx3 perovskite solar cells
Free accessBASE | 2016|Contributors: Meloni, Simone -
The Role of Grain Boundaries on Ionic Defect Migration in Metal Halide Perovskites
Free accessDataCite | 2020| -
Atomistic structure of amorphous silicon nitride from classical molecular dynamics simulations (11 pages) 165209
Online Contents | 2011|Contributors: Meloni, Simone -
Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables
Online Contents | 2011|Contributors: Meloni, Simone -
Exoteric effects at nanoscopic interfaces - Uncommon negative compressibility of nanoporous materials and unexpected cavitation at liquid/liquid interfaces
Free accessBASE | 2023|Contributors: MELONI, Simone -
Viscosity at the Nanoscale: Confined Liquid Dynamics and Thermal Effects in Self-Recovering Nanobumpers
American Chemical Society | 2018| -
Intrusion and extrusion of liquids in highly confining media: bridging fundamental research to applications
Free accessBASE | 2022|Contributors: Meloni, Simone -
Intrusion and extrusion of liquids in highly confining media: bridging fundamental research to applications
Free accessTaylor & Francis Verlag | 2022| -
Exploring the Heat of Water Intrusion into a Metal–Organic Framework by Experiment and Simulation
Free accessAmerican Chemical Society | 2024| -
Tuning Wetting–Dewetting Thermomechanical Energy for Hydrophobic Nanopores via Preferential Intrusion
Free accessAmerican Chemical Society | 2024| -
Giant Negative Compressibility by Liquid Intrusion into Superhydrophobic Flexible Nanoporous Frameworks
American Chemical Society | 2021| -
Early Stage of the Dehydrogenation of NaAlH4 by Ab Initio Rare Event Simulations
Online Contents | 2012|Contributors: Meloni, Simone -
An observable for vacancy characterization and diffusion in crystals
Online Contents | 2013|Contributors: Meloni, Simone -
Hydrodynamics from statistical mechanics: combined dynamical-NEMD and conditional sampling to relax an interface between two immiscible liquids
Online Contents | 2011|Contributors: Meloni, Simone
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