In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases. - Cristina Rodríguez-Rodríguez; Albert Rimola; Jorge Alí-Torres; Mariona Sodupe; Pilar González-Duarte (J. Comput. Aided Mol. Des., 2011)

A Combined DFT and RRKM-Based Study on the Reactivity of HCO + NH2 on Amorphous Water Ice Surface. - Joan Enrique-Romero; Albert Rimola; Cecilia Ceccarelli (ICCSA (5), 2020)

Adsorption of Atoms on a Crystalline Ice Surface Model: Results from Periodic ab Initio Simulations. - Stefano Ferrero; Berta Martínez-Bachs; Joan Enrique-Romero; Albert Rimola (ICCSA (5), 2020)

Binding Energies of N-Bearing Astrochemically-Relevant Molecules on Water Interstellar Ice Models. A Computational Study. - Berta Martínez-Bachs; Stefano Ferrero; Albert Rimola (ICCSA (3), 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)

Computational Investigation on the Thermodynamics of H2CO + NH2 → NH2CHO + H on Interstellar Water Ice Surfaces. - Berta Martínez-Bachs; Albert Rimola (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)

An Ab Initio Computational Study of Binding Energies of Interstellar Complex Organic Molecules on Crystalline Water Ice Surface Models. - Harjasnoor Kakkar; Berta Martínez-Bachs; Albert Rimola (ICCSA (Workshops 2), 2022)

Deep machine learning for meteor monitoring: advances with transfer learning and gradient-weighted class activation mapping. - Eloy Peña-Asensio; Josep M. Trigo-Rodríguez; Pau Grèbol-Tomàs; David Regordosa-Avellana; Albert Rimola (CoRR, 2023)

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)