Browsing by Subject GENERALIZED GRADIENT APPROXIMATION
Showing results 1 to 5 of 5
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 | ![openAccess openAccess](/image/custom/openAccess.png) |
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 | ![restrictedAccess restrictedAccess](/image/custom/restrictedAccess.png) |
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 | ![openAccess openAccess](/image/custom/openAccess.png) |
2014 | Interaction of atmospheric gases with ETS-10: A DFT study | Pillai, Renjith S.; Jorge, Miguel; Gomes, Jose R. B. | article | ![restrictedAccess restrictedAccess](/image/custom/restrictedAccess.png) |
2013 | Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study | Toda, Jordi; Fischer, Michael; Jorge, Miguel; Gomes, Jose R. B. | article | ![restrictedAccess restrictedAccess](/image/custom/restrictedAccess.png) |