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Computational Biology and Chemistry|March 17, 2022
Modelling the transport mechanism of organic molecules into cell membranes: The role of organic solventsMosè Casalegno, Guido Sello
The Journal of Chemical Physics|February 10, 2011
Nonequilibrium simulations of filled polymer networks: searching for the origins of reinforcement and nonlinearityGuido Raos, Mosè Casalegno
Computational Biology and Chemistry|February 16, 2016
Carcinogenicity prediction of noncongeneric chemicals by augmented top priority fragment classificationMosè Casalegno, Guido Sello
Journal of Chemical Information and Modeling|July 26, 2008
Definition and detection of outliers in chemical spaceMosè Casalegno, Guido Sello, Emilio Benfenati
Journal of Chemical Theory and Computation|November 19, 2015
An Effective Two-Orbital Quantum Chemical Model for Organic Photovoltaic MaterialsGuido Raos, Mosè Casalegno, Julien Idé
The Journal of Chemical Physics|March 10, 2010
Methodological assessment of kinetic Monte Carlo simulations of organic photovoltaic devices: the treatment of electrostatic interactionsMosè Casalegno, Guido Raos, Riccardo Po
Journal of Molecular Graphics & Modelling|March 11, 2021
Identification of viable TCDD access pathways to human AhR PAS-B ligand binding domainMosè Casalegno, Guido Raos, Guido Sello
The Journal of Chemical Physics|July 19, 2013
Numerical simulation of photocurrent generation in bilayer organic solar cells: Comparison of master equation and kinetic Monte Carlo approachesMosè Casalegno, Andrea Bernardi, Guido Raos
Crystal Growth & Design|February 3, 2016
Surface Reconstructions in Organic Crystals: Simulations of the Effect of Temperature and Defectivity on Bulk and (001) Surfaces of 2,2':6',2″-TernaphthaleneMosè Casalegno, Massimo Moret, Roland Resel, et al.
Physical Chemistry Chemical Physics : PCCP|August 7, 2024
Exploring the phase behavior of C8-BTBT-C8 at ambient and high temperatures: insights and challenges from molecular dynamics simulationsMosè Casalegno, Simone Provenzano, Guido Raos, et al.
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