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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
2015
Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Doped Nickel Catalysts
Fajin, Jose L. C.
;
Gomes, Jose R. B.
;
Cordeiro, M. Natalia D. S.
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
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
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
2016
Methanol dissociation on bimetallic surfaces: validity of the general Bronsted-Evans-Polanyi relationship for O-H bond cleavage
Fajin, Jose L. C.
;
Cordeiro, M. Natalia D. S.
;
Gomes, Jose R. B.
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
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
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
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Cordeiro, M. Natalia D. S.
2
Illas, Francesc
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1
Vines, Francesc
Subject
9
AUGMENTED-WAVE METHOD
9
TOTAL-ENERGY CALCULATIONS
5
DENSITY-FUNCTIONAL THEORY
4
BASIS-SET
3
LOW-TEMPERATURE
2
CARBON-MONOXIDE
2
GENERALIZED GRADIENT APPROXIMATION
2
MOLECULES
2
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2
SCANNING-TUNNELING-MICROSCOPY
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