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List of works by Alessio Gagliardi

A priorimethod for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction

scientific article published on 25 May 2007

Acceleration scheme for particle transport in kinetic Monte Carlo methods

scientific article published on 01 May 2020

Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints

scientific article published on 29 October 2020

Global Property Prediction: A Benchmark Study on Open-Source, Perovskite-like Datasets

scientific article published in 2021

Kinetic Monte Carlo Study of the Role of the Energetic Disorder on the Open-Circuit Voltage in Polymer/Fullerene Solar Cells

scientific article published on 30 September 2019

Local Temporal Acceleration Scheme to Couple Transport and Reaction Dynamics in Kinetic Monte Carlo Models of Electrochemical Systems

scientific article published on 15 April 2022

Molecular origins of conduction channels observed in shot-noise measurements

scientific article published in November 2006

Multiscale simulation of solid state dye sensitized solar cells including morphology effects

Oxygen Reduction Activities of Strained Platinum Core-Shell Electrocatalysts Predicted by Machine Learning

scientific article published on 19 February 2020

Oxygen Reduction Reaction: Rapid Prediction of Mass Activity of Nanostructured Platinum Electrocatalysts

scientific article published on 25 July 2018

Stepping Out of Equilibrium: The Quest for Understanding the Role of Non-Equilibrium (Thermo-)Dynamics in Electronic and Electrochemical Processes

scientific article published on 10 September 2020

The Green's function density functional tight-binding (gDFTB) method for molecular electronic conduction

scientific article published on 27 May 2007

The real TiO2/HTM interface of solid-state dye solar cells: role of trapped states from a multiscale modelling perspective

The symmetry of single-molecule conduction

scientific article published on November 2006

Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold

scientific article published in March 2006

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