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Showing results 7 to 26 of 46 < previous   next >
Issue DateTitleAuthor(s)TypeAccess Type
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
2016Insights into CO2 and CH4 Adsorption by Pristine and Aromatic Amine-Modified Periodic Mesoporous Phenylene-SilicasLourenco, Mirtha A. O.; Siquet, Christophe; Santos, Joao; Jorge, Miguel; Gomes, Jose R. B.; Ferreira, PaulaarticlerestrictedAccess
2014Interaction of atmospheric gases with ETS-10: A DFT studyPillai, Renjith S.; Jorge, Miguel; Gomes, Jose R. B.articlerestrictedAccess
2014Interaction of chitosan and chitin with Ni, Cu and Zn ions: A computational studyGomes, Jose R. B.; Jorge, Miguel; Gomes, PaulaarticlerestrictedAccess
2016Interaction of CO2 and CH4 with Functionalized Periodic Mesoporous Phenylene-Silica: Periodic DFT Calculations and Gas Adsorption MeasurementsLourenco, Mirtha A. O.; Siquet, Christophe; Sardo, Mariana; Mafra, Luis; Pires, Joao; Jorge, Miguel; Pinto, Moises L.; Ferreira, Paula; Gomes, Jose R. B.articlerestrictedAccess
2015Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Doped Nickel CatalystsFajin, Jose L. C.; Gomes, Jose R. B.; Cordeiro, M. Natalia D. S.articlerestrictedAccess
2016Methanol dissociation on bimetallic surfaces: validity of the general Bronsted-Evans-Polanyi relationship for O-H bond cleavageFajin, Jose L. C.; Cordeiro, M. Natalia D. S.; Gomes, Jose R. B.articleopenAccess
Showing results 7 to 26 of 46 < previous   next >