First-principles-based kinetic Monte Carlo simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces von Fajín, Jose L. C, Moura, Ana S, Cordeiro, M. Natália D. S

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Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends von Fajín, José L. C, D. S. Cordeiro, M. Natália, Gomes, José R. B

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Competitive Paths for Methanol Decomposition on Ruthenium: A DFT Study von Moura, Ana S, Fajín, Jose L. C, Pinto, Ana S. S, Mandado, Marcos, D. S. Cordeiro, M. Natália

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DFT Study of the Adsorption of d ‑(l -)Cysteine on Flat and Chiral Stepped Gold Surfaces von Fajín, José L. C, Gomes, José R. B, Cordeiro, M. Natália D. S

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Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Doped Nickel Catalysts von Fajín, José L. C, Gomes, José R. B, D. S. Cordeiro, M. Natália

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Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–Polanyi Relationships in Heterogeneous Catalysis von Fajín, José L. C, Viñes, Francesc, D. S. Cordeiro, M. Natália, Illas, Francesc, Gomes, José R. B

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Insights into the Mechanism of Methanol Steam Reforming for Hydrogen Production over Ni–Cu-Based Catalysts von Fajín, José L. C, Cordeiro, M. Natália D. S

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DFT Study of the CO Oxidation on the Au(321) Surface von Fajín, José L. C, Cordeiro, M. Natália D. S, Gomes, José R. B

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Descriptors controlling the catalytic activity of metallic surfaces toward water splitting von Fajín, José L.C., Cordeiro, M. Natália D.S., Illas, Francesc, Gomes, José R.B.

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Water Dissociation on Bimetallic Surfaces: General Trends von Fajín, José L. C, Cordeiro, M. Natália D. S, Gomes, José R. B

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N2O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study von Fajín, José L. C., Cordeiro, Maria Natália D. S.

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Ruthenium–Platinum Catalysts and Direct Methanol Fuel Cells (DMFC): A Review of Theoretical and Experimental Breakthroughs von Moura, Ana, Fajín, José, Mandado, Marcos, Cordeiro, Maria

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Implicit solvent effects in the determination of Brønsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions von Gomes, José R B, Viñes, Francesc, Illas, Francesc, Fajín, José L C

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On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces von Fajín, José L. C, D. S. Cordeiro, M. Natália, Gomes, José R. B, Illas, Francesc

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Adsorption of Atomic and Molecular Oxygen on the Au(321) Surface:  DFT Study von Fajín, José L. C, Cordeiro, M. Natália D. S, Gomes, José R. B

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Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles von Fajín, José L C, Bruix, Albert, Cordeiro, Maria Natália D S, Gomes, José R B, Illas, Francesc

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A DFT study of the NO dissociation on gold surfaces doped with transition metals von Fajín, José L C, Cordeiro, M Natália D S, Gomes, José R B

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Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111) von Fajín, José L. C., Illas, Francesc, Gomes, José R. B.

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Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper von Fajín, José L.C., Cordeiro, M. Natália D.S., Illas, Francesc, Gomes, José R.B.

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Ionic and radical adsorption on the Au( hkl) surfaces: A DFT study von Pessoa, Ana M., Fajín, José L.C., Gomes, José R.B., Cordeiro, M. Natália D.S.

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