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Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
ArticleAbstract: We present a computational screening study of ternary metal borohydrides for reversible hydrogen stoPalabras claves:Autores:Adamska L., Andersin J., Baran J.D., Barmparis G.D., Bell F., Bezanilla A.L., Bjork J., Björketun M.E., Bleken F., Bork N., Buchter F., Bürkle M., Burton P.D., Buus B.B., Calborean A., Calle-Vallejo F., Casolo S., Chandler B.D., Chi D.H., Czekaj I., Datta S., Datye A., Delariva A., Despoja V., Dobrin S., Duak M., Duncan John Mowbray, 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., Hummelshøj J.S., Huth A., Isaeva L., Jelic J., Jensen I.J.T., Jiang 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., Landis D.D., Larsen A.H., Lastra J.M.G., Lin H., Lopez-Acevedo O., Mantega M., Martínez J.I., Mesa I.N., Mortensen J.J., Mrdal J.S.G., Natanzon Y., Nistor A., Olsen T., Park H., Pedroza L.S., Petzold V., Plaisance C., Rasmussen J.A., Ren H., Rizzi M., Ronco A.S., Rostgaard C., Saadi S., Salguero L.A., Santos E.J.G., Schoenhalz A.L., Shen J., Smedemand M., Stausholm-Møller O.J., Stibius M., Strange M., Su H.B., Tekin A., Temel B., Toftelund A., Tripkovic V., Vanin M., Viswanathan V., Vojvodic A., Voss J.Fuentes:googlescopusTrends in metal oxide stability for nanorods, nanotubes, and surfaces
ArticleAbstract: The formation energies of nanostructures play an important role in determining their properties, incPalabras claves:Autores:Calle-Vallejo F., Duncan John Mowbray, Jacobsen K.W., Martínez J.I., Nørskov J.K., Rossmeisl J., Thygesen K.S.Fuentes:googlescopusScanning tunneling microscopy evidence for the dissociation of carbon monoxide on ruthenium steps
ArticleAbstract: In heterogeneous catalysis, identifying the active site for key reaction steps is an important contrPalabras claves:Autores:Andersen K., Bech L., Calle-Vallejo F., Duncan John Mowbray, Holse C., Jacobsen K.W., Mortensen J.J., Nielsen J.H., Nielsen K., Tison Y.Fuentes:googlescopus