Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4. - Marco De La Pierre; Roberto Orlando; Lorenzo Maschio; Klaus Doll; Piero Ugliengo; Roberto Dovesi (J. Comput. Chem., 2011)

A new massively parallel version of CRYSTAL for large systems on high performance computing architectures. - Roberto Orlando; Massimo Delle Piane; Ian J. Bush; Piero Ugliengo; Matteo Ferrabone; Roberto Dovesi (J. Comput. Chem., 2012)

Modeling Interstellar Amorphous Solid Water Grains by Tight-Binding Based Methods: Comparison Between GFN-XTB and CCSD(T) Results for Water Clusters. - Aurèle Germain; Piero Ugliengo (ICCSA (5), 2020)

Formamide Dehydration and Condensation on Acidic Montmorillonite: Mechanistic Insights from Ab-Initio Periodic Simulations. - Stefano Pantaleone; Albert Rimola; Javier Navarro-Ruiz; Pierre Mignon; Mariona Sodupe; Piero Ugliengo; Nadia Balucani (ICCSA (7), 2020)

Computing Binding Energies of Interstellar Molecules by Semiempirical Quantum Methods: Comparison Between DFT and GFN2 on Crystalline Ice. - Aurèle Germain; Marta Corno; Piero Ugliengo (ICCSA (5), 2021)

Ab initio Calculation of Binding Energies of Interstellar Sulphur-Containing Species on Crystalline Water Ice Models. - Jessica Perrero; Albert Rimola; Marta Corno; Piero Ugliengo (ICCSA (5), 2021)

First-Principles Modeling of Protein/Surface Interactions. Polyglycine Secondary Structure Adsorption on the TiO2 (101) Anatase Surface Adopting a Full Periodic Approach. - Stefano Pantaleone; Albert Rimola; Piero Ugliengo; Mariona Sodupe (J. Chem. Inf. Model., 2021)

Theoretical Study of the NaO + HCl Reaction: A Potential Formation Route of NaCl in the Interstellar Medium. - Andrea Giustini; Gabriella Di Genova; Nadia Balucani; Cecilia Ceccarelli; Albert Rimola; Piero Ugliengo; Marzio Rosi (ICCSA (Workshops 3), 2025)