Browsing by Author Gomes, Jose R. B.

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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
2014Accurate Model for Predicting Adsorption of Olefins and Paraffins on MOFs with Open Metal SitesJorge, Miguel; Fischer, Michael; Gomes, Jose R. B.; Siquet, Christophe; Santos, Joao C.; Rodrigues, Alirio E.articlerestrictedAccess
2014Characterization of systems of thiophene and benzene with ionic liquidsBatista, Marta L. S.; Tome, Luciana I. N.; Neves, Catarina M. S. S.; Gomes, Jose R. B.; Coutinho, Joao A. P.articlerestrictedAccess
2015Computational and Experimental Study of the Behavior of Cyano-Based Ionic Liquids in Aqueous SolutionBatista, Marta L. S.; Kurnia, Kiki A.; Pinho, Simao P.; Gomes, Jose R. B.; Coutinho, Joao A. P.articlerestrictedAccess
2014Computational approaches to study adsorption in MOFs with unsaturated metal sitesFischer, Michael; Gomes, Jose R. B.; Jorge, MiguelarticlerestrictedAccess
2013A computational study on the energetics and reactivity of some xanthene and thioxanthene derivativesFreitas, Vera L. S.; Gomes, Jose R. B.; Ribeiro da Silva, Maria D. M. C.articlerestrictedAccess
2014Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General TrendsFajin, Jose L. C.; Cordeiro, M. Natalia D. S.; Gomes, Jose R. B.articlerestrictedAccess
2015A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10Pillai, Renjith S.; Jorge, Miguel; Gomes, Jose R. B.articlerestrictedAccess
2013DFT Study of the Adsorption of D(L-)Cysteine on Flat and Chiral Stepped Gold SurfacesFajin, Jose L. C.; Gomes, Jose R. B.; Cordeiro, M. Natalia D. S.articlerestrictedAccess
2013A DFT study of the NO dissociation on gold surfaces doped with transition metalsFajin, Jose L. C.; Cordeiro, M. Natalia D. S.; Gomes, Jose R. B.articleopenAccess
2013DFT study on the reaction of O-2 dissociation catalyzed by gold surfaces doped with transition metal atomsFajin, Jose L. C.; Cordeiro, M. Natalia D. S.; Gomes, Jose R. B.articlerestrictedAccess
2013Dibenzofuran and methyldibenzofuran derivatives: assessment of thermochemical dataFreitas, Vera L. S.; Gomes, Jose R. B.; Ribeiro da Silva, Maria D. M. C.articlerestrictedAccess
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
2015Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on goldFajin, Jose L. C.; Teixeira, Filipe; Gomes, Jose R. B.; Cordeiro, M. Natalia D. S.articlerestrictedAccess
2013ENERGETIC AND STRUCTURAL EFFECTS ON OXYGEN OR SULFUR HETEROPOLYCYCLIC COMPOUNDSFreitas, Vera L. S.; Ribeiro da Silva, Maria D. M. C.; Gomes, Jose R. B.articleopenAccess
2014Energetics and Reactivity of Morpholine and Thiomorpholine: A Joint Experimental and Computational StudyFreitas, Vera L. S.; Gomes, Jose R. B.; Ribeiro da Silva, Maria D. M. C.articlerestrictedAccess
2015Evaluation of the GROMOS 56A(CARBO) Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose SystemsBatista, Marta L. S.; Perez-Sanchez, German; Gomes, Jose R. B.; Coutinho, Joao A. P.; Maginn, Edward J.articlerestrictedAccess
2014Evidence for the Interactions Occurring Between Ionic Liquids and Tetraethylene Glycol in Binary Mixtures and Aqueous Biphasic SystemsTome, Luciana I. N.; Pereira, Jorge F. B.; Rogers, Robin D.; Freire, Mara G.; Gomes, Jose R. B.; Coutinho, Joao A. P.articlerestrictedAccess
2015Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?Fajin, Jose L. C.; Cordeiro, M. Natalia D. S.; Gomes, Jose R. B.articleopenAccess
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