Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations. - Mahinder Ramdin; Qu Chen; Sayee Prasaad Balaji; José Manuel Vicent-Luna; Ariana Torres-Knoop; David Dubbeldam; Sofía Calero; Theo W. de Loos; Thijs J. H. Vlugt (J. Comput. Sci., 2016)

Efficient Computation of Structural and Electronic Properties of Halide Perovskites Using Density Functional Tight Binding: GFN1-xTB Method. - José Manuel Vicent-Luna; Sofia Apergi; Shuxia Tao (J. Chem. Inf. Model., 2021)

Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principles. - Juan Antonio Seijas-Bellido; Bipasa Samanta; Karen Valadez-Villalobos; Juan Jesús Gallardo; Javier Navas; Salvador R. G. Balestra; Rafael María Madero Castro; José Manuel Vicent-Luna; Shuxia Tao; Maytal Caspary Toroker; Juan Antonio Anta (J. Chem. Inf. Model., 2022)

Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminium-Exchanged Zeolites. - Marko Petkovic; José Manuel Vicent-Luna; Vlado Menkovski; Sofía Calero (CoRR, 2024)

Symmetry-Informed Graph Neural Networks for Carbon Dioxide Isotherm and Adsorption Prediction in Aluminum-Substituted Zeolites. - Marko Petkovic; José Manuel Vicent-Luna; Eliza Beate Dinne; Vlado Menkovski; Sofía Calero (CoRR, 2025)