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Browsing by Author Gomes, Jose R. B.
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Showing results 1 to 20 of 46
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Issue Date
Title
Author(s)
Type
Access Type
2013
Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
Prates Ramalho, Joao P.
;
Gomes, Jose R. B.
;
Illas, Francesc
article
2014
Accurate Model for Predicting Adsorption of Olefins and Paraffins on MOFs with Open Metal Sites
Jorge, Miguel
;
Fischer, Michael
;
Gomes, Jose R. B.
;
Siquet, Christophe
;
Santos, Joao C.
;
Rodrigues, Alirio E.
article
2014
Characterization of systems of thiophene and benzene with ionic liquids
Batista, Marta L. S.
;
Tome, Luciana I. N.
;
Neves, Catarina M. S. S.
;
Gomes, Jose R. B.
;
Coutinho, Joao A. P.
article
2015
Computational and Experimental Study of the Behavior of Cyano-Based Ionic Liquids in Aqueous Solution
Batista, Marta L. S.
;
Kurnia, Kiki A.
;
Pinho, Simao P.
;
Gomes, Jose R. B.
;
Coutinho, Joao A. P.
article
2014
Computational approaches to study adsorption in MOFs with unsaturated metal sites
Fischer, Michael
;
Gomes, Jose R. B.
;
Jorge, Miguel
article
2013
A computational study on the energetics and reactivity of some xanthene and thioxanthene derivatives
Freitas, Vera L. S.
;
Gomes, Jose R. B.
;
Ribeiro da Silva, Maria D. M. C.
article
2014
Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends
Fajin, Jose L. C.
;
Cordeiro, M. Natalia D. S.
;
Gomes, Jose R. B.
article
2015
A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10
Pillai, Renjith S.
;
Jorge, Miguel
;
Gomes, Jose R. B.
article
2013
DFT Study of the Adsorption of D(L-)Cysteine on Flat and Chiral Stepped Gold Surfaces
Fajin, Jose L. C.
;
Gomes, Jose R. B.
;
Cordeiro, M. Natalia D. S.
article
2013
A DFT study of the NO dissociation on gold surfaces doped with transition metals
Fajin, Jose L. C.
;
Cordeiro, M. Natalia D. S.
;
Gomes, Jose R. B.
article
2013
DFT study on the reaction of O-2 dissociation catalyzed by gold surfaces doped with transition metal atoms
Fajin, Jose L. C.
;
Cordeiro, M. Natalia D. S.
;
Gomes, Jose R. B.
article
2013
Dibenzofuran and methyldibenzofuran derivatives: assessment of thermochemical data
Freitas, Vera L. S.
;
Gomes, Jose R. B.
;
Ribeiro da Silva, Maria D. M. C.
article
2016
Effect of the Exchange-Correlation Potential on the Transferability of Bronsted-Evans-Polanyi Relationships in Heterogeneous Catalysis
Fajin, Jose L. C.
;
Vines, Francesc
;
Cordeiro, M. Natalia D. S.
;
Illas, Francesc
;
Gomes, Jose R. B.
article
2015
Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold
Fajin, Jose L. C.
;
Teixeira, Filipe
;
Gomes, Jose R. B.
;
Cordeiro, M. Natalia D. S.
article
2013
ENERGETIC AND STRUCTURAL EFFECTS ON OXYGEN OR SULFUR HETEROPOLYCYCLIC COMPOUNDS
Freitas, Vera L. S.
;
Ribeiro da Silva, Maria D. M. C.
;
Gomes, Jose R. B.
article
2014
Energetics and Reactivity of Morpholine and Thiomorpholine: A Joint Experimental and Computational Study
Freitas, Vera L. S.
;
Gomes, Jose R. B.
;
Ribeiro da Silva, Maria D. M. C.
article
2015
Evaluation of the GROMOS 56A(CARBO) Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems
Batista, Marta L. S.
;
Perez-Sanchez, German
;
Gomes, Jose R. B.
;
Coutinho, Joao A. P.
;
Maginn, Edward J.
article
2014
Evidence for the Interactions Occurring Between Ionic Liquids and Tetraethylene Glycol in Binary Mixtures and Aqueous Biphasic Systems
Tome, Luciana I. N.
;
Pereira, Jorge F. B.
;
Rogers, Robin D.
;
Freire, Mara G.
;
Gomes, Jose R. B.
;
Coutinho, Joao A. P.
article
2015
Fischer-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.
article
2014
Generalized Bronsted-Evans-Polanyi relationships and descriptors for O-H bond cleavage of organic molecules on transition metal surfaces
Fajin, Jose L. C.
;
Cordeiro, M. Natalia D. S.
;
Illas, Francesc
;
Gomes, Jose R. B.
article