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List of works by Alberto Fraccarollo

Ab Initio Design of Low Band Gap 2D Tin Organohalide Perovskites

Ab initio modeling of 2D and quasi-2D lead organohalide perovskites with divalent organic cations and a tunable band gap

scientific article published on 04 September 2020

Ab initio modeling of 2D layered organohalide lead perovskites

Accurate Evaluation of the Dispersion Energy in the Simulation of Gas Adsorption into Porous Zeolites

scientific article published on 27 February 2017

An atomistic model of a disordered nanoporous solid: Interplay between Monte Carlo simulations and gas adsorption experiments

DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple

Density Functional Theory Modeling of PbSe Nanoclusters: Effect of Surface Passivation on Shape and Composition

article

First principles study of 2D layered organohalide tin perovskites

scientific article published on June 2017

Mesoporous silica nanoparticles incorporating squaraine-based photosensitizers: a combined experimental and computational approach

scientific article

Monte Carlo Modeling of Carbon Dioxide Adsorption in Porous Aromatic Frameworks

Porous dipeptide crystals as selective CO2adsorbents: experimental isotherms vs. grand canonical Monte Carlo simulations and MAS NMR spectroscopy

Predicting the Conformation of Organic Catalysts Grafted on Silica Surfaces with Different Numbers of Tethering Chains: The Silicopodality Concept

scientific article published on 17 September 2021

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