Integrated computational approach to modelling physico-chemical processes of biological and technological relevance. - Michele Pavone (2008)

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases. - Vincenzo Barone; Maurizio Casarin; Daniel Forrer; Michele Pavone; Mauro Sambi; Andrea Vittadini (J. Comput. Chem., 2009)

Structural and electronic properties of defective 2D transition metal dichalcogenide heterostructures. - Adriana Pecoraro; Eduardo Schiavo; Pasqualino Maddalena; Ana Belén Muñoz-García; Michele Pavone (J. Comput. Chem., 2020)

Effective prediction of SnO2 conduction band edge potential: The key role of surface oxygen vacancies. - Gennaro Vincenzo Sannino; Adriana Pecoraro; Paola Delli Veneri; Michele Pavone; Ana Belén Muñoz-García (J. Comput. Chem., 2024)