Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces von Calle-Vallejo, F, Martínez, J I, García-Lastra, J M, Rossmeisl, J, Koper, M T M

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Oxygen reduction and evolution at single-metal active sites: Comparison between functionalized graphitic materials and protoporphyrins von Calle-Vallejo, F., Martínez, J.I., García-Lastra, J.M., Abad, E., Koper, M.T.M.

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On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides von Vojvodic, A., Calle-Vallejo, F., Guo, W., Wang, S., Toftelund, A., Studt, F., Martínez, J. I., Shen, J., Man, I. C., Rossmeisl, J., Bligaard, T., Nørskov, J. K., Abild-Pedersen, F.

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Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale von Jahnke, T., Futter, G., Latz, A., Malkow, T., Papakonstantinou, G., Tsotridis, G., Schott, P., Gérard, M., Quinaud, M., Quiroga, M., Franco, A.A., Malek, K., Calle-Vallejo, F., Ferreira de Morais, R., Kerber, T., Sautet, P., Loffreda, D., Strahl, S., Serra, M., Polverino, P., Pianese, C., Mayur, M., Bessler, W.G., Kompis, C.

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Tailoring structural and electronic properties of RuO2 nanotubes: a many-body approach and electronic transport von Martínez, J. I, Abad, E, Calle-Vallejo, F, Krowne, C. M, Alonso, J. A

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Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors von Calle-Vallejo, Federico, Tymoczko, Jakub, Colic, Viktor, Vu, Quang Huy, Pohl, Marcus D., Morgenstern, Karina, Loffreda, David, Sautet, Philippe, Schuhmann, Wolfgang, Bandarenka, Aliaksandr S.

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Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis von SU, Hai-Yan, GORLIN, Yelena, MAN, Isabela C, CALLE-VALLEJO, Federico, NØRSKOV, Jens K, JARAMILLO, Thomas F, ROSSMEISL, Jan

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Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces von Mowbray, D. J, Martínez, J. I, Calle-Vallejo, F, Rossmeisl, J, Thygesen, K. S, Jacobsen, K. W, Nørskov, J. K

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A semiempirical method to detect and correct DFT-based gas-phase errors and its application in electrocatalysis von Granda Marulanda L.P., Rendón-Calle A., Builes S., Illas F., Koper M.T.M., Calle-Vallejo F.

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Scanning Tunneling Microscopy Evidence for the Dissociation of Carbon Monoxide on Ruthenium Steps von Tison, Yann, Nielsen, Kenneth, Mowbray, Duncan J, Bech, Lone, Holse, Christian, Calle-Vallejo, Federico, Andersen, Kirsten, Mortensen, Jens J, Jacobsen, Karsten W, Nielsen, Jane H

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Quantifying Local and Cooperative Components in the Ferroelectric Distortion of BaTiO 3 : Learning from the Off-Center Motion in the MnCl 6 5– Complex Formed in KCl:Mn von García-Lastra, J. M., García-Fernández, P., Calle-Vallejo, F., Trueba, A., Aramburu, J. A., Moreno, M.

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Tailoring structural and electronic properties of RuO sub(2) nanotubes: a many-body approach and electronic transport von Martinez, JI, Abad, E, Calle-Vallejo, F, Krowne, C M, Alonso, JA

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Metallicity enhancement in core–shell SiO 2 @RuO 2 nanowires von Martínez, J. I., Calle-Vallejo, F., Abad, E., Alonso, J. A.

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Oxygen reduction and evolution at single-metal active sites: Comparison between functionalized graphitic materials and protoporphyrins : Surface Science under Environmental Conditi... von CALLE-VALLEJO, F, MARTINEZ, J. I, GARCIA-LASTRA, J. M, ABAD, E, KOPER, M. T. M

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Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project von Hummelshøj, J. S., Landis, D. D., Voss, J., Jiang, T., Tekin, A., Bork, N., Dułak, M., Mortensen, J. J., Adamska, L., Andersin, J., Baran, J. D., Barmparis, G. D., Bell, F., Bezanilla, A. L., Bjork, J., Björketun, M. E., Bleken, F., Buchter, F., Bürkle, M., Buus, B. B., Calborean, A., Calle-Vallejo, F., Casolo, S., Chandler, B. D., Chi, D. H., Czekaj, I, Datta, S., Datye, A., Despoja, V, Dobrin, S., Engelund, M., Ferrighi, L., Frondelius, P., Fu, Q., Fuentes, A., Fürst, J., García-Fuente, A., Gavnholt, J., Goeke, R., Gudmundsdottir, S., Hammond, K. D., Hansen, H. A., Hibbitts, D., Hobi, E., Howalt, J. G., Hruby, S. L., Huth, A., Isaeva, L., Jelic, J., Jensen, I. J. T., Kacprzak, K. A., Kelkkanen, A., Kelsey, D., Kesanakurthi, D. S., Kleis, J., Klüpfel, P. J., Konstantinov, I, Korytar, R., Koskinen, P., Krishna, C., Kunkes, E., Larsen, A. H., Lastra, J. M. G., Lin, H., Lopez-Acevedo, O., Mantega, M., Martínez, J. I., Mesa, I. N., Mowbray, D. J., Mýrdal, J. S. G., Natanzon, Y., Nistor, A., Olsen, T., Park, H., Petzold, V, Plaisance, C., Ren, H., Rizzi, M., Ronco, A. S., Saadi, S., Schoenhalz, A. L., Smedemand, M., Stausholm-Møller, O. J., Stibius, M., Strange, M., Su, H. B., Temel, B., Toftelund, A., Tripkovic, V, Vanin, M., Viswanathan, V, Vojvodic, A., Wang, S., Wellendorff, J., Thygesen, K. S., Rossmeisl, J., Bligaard, T., Jacobsen, K. W., Nørskov, J. K., Vegge, T.

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Computational description of surface hydride phases on Pt(111) electrodes von Hanselman, S.R., Calle Vallejo, F., Koper, M.T.M.

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Using micro-solvation and generalized coordination numbers to estimate the solvation energies of adsorbed hydroxyl on metal nanoparticles von Hanselman, S.R., Koper, M.T.M., Calle Vallejo, F.

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Metallicity enhancement in core-shell SiO sub(2)uO sub(2) nanowires von Martinez, JI, Calle-Vallejo, F, Abad, E, Alonso, JA

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Electro-Catalysis of Oxygen Reduction Reaction von Rossmeisl, Jan, Tripković, Vladimir, Tritsaris, George A., Calle-Vallejo, Federico

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Quantifying local and cooperative components in the ferroelectric distortion of BaTiO(3): learning from the off-center motion in the MnCl(6)(5-) complex formed in KCl:Mn(+) von García-Lastra, J M, García-Fernández, P, Calle-Vallejo, F, Trueba, A, Aramburu, J A, Moreno, M

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