Browsing by Author Illas, Francesc

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Showing results 1 to 9 of 9
Issue DateTitleAuthor(s)TypeAccess Type
2013Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examplesPrates Ramalho, Joao P.; Gomes, Jose R. B.; Illas, FrancescarticleopenAccess
2016Effect of the Exchange-Correlation Potential on the Transferability of Bronsted-Evans-Polanyi Relationships in Heterogeneous CatalysisFajin, Jose L. C.; Vines, Francesc; Cordeiro, M. Natalia D. S.; Illas, Francesc; Gomes, Jose R. B.articlerestrictedAccess
1-May-2020Facile heterogeneously catalyzed nitrogen fixation by MXenesGouveia, José D.; Morales-García, Ángel; Viñes, Francesc; Gomes, José R. B.; Illas, FrancescarticleopenAccess
21-Sep-2020First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXeneGouveia, José D.; Novell-Leruth, Gerard; Reis, Pedro M. L. S.; Viñes, Francesc; Illas, Francesc; Gomes, José R. B.articleembargoedAccess
2014Generalized Bronsted-Evans-Polanyi relationships and descriptors for O-H bond cleavage of organic molecules on transition metal surfacesFajin, Jose L. C.; Cordeiro, M. Natalia D. S.; Illas, Francesc; Gomes, Jose R. B.articlerestrictedAccess
Jan-2020MXenes as promising catalysts for water dissociationGouveia, José Daniel; Gomes, José R. B.; Illas, Francesc; Viñes, Francesc; Morales-García, ÁngelarticleembargoedAccess
May-2020MXenes atomic layer stacking phase transitions and their chemical activity consequencesGouveia, José D.; Viñes, Francesc; Illas, Francesc; Gomes, José R. B.articleopenAccess
1-Apr-2021The Ti2CO2 MXene as a nucleobase 2D sensor: a first-principles studyGouveia, José D.; Novell-Leruth, Gerard; Viñes, Francesc; Illas, Francesc; Gomes, José R. B.articleembargoedAccess
2014Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysisVines, Francesc; Gomes, Jose R. B.; Illas, FrancescarticlerestrictedAccess