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Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.
Hummelshøj JS, Landis DD, Voss J, Jiang T, Tekin A, Bork N, Dułak M, Mortensen JJ, Adamska L, Andersin J, Baran JD, Barmparis GD, Bell F, Bezanilla AL, Bjork J, Björketun ME, Bleken F, Buchter F, Bürkle M, Burton PD, Buus BB, Calborean A, Calle-Vallejo F, Casolo S, Chandler BD, Chi DH, Czekaj I, Datta S, Datye A, DeLaRiva 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 KD, Hansen HA, Hibbitts D, Hobi E Jr, Howalt JG, Hruby SL, Huth A, Isaeva L, Jelic J, Jensen IJ, Kacprzak KA, Kelkkanen A, Kelsey D, Kesanakurthi DS, Kleis J, Klüpfel PJ, Konstantinov I, Korytar R, Koskinen P, Krishna C, Kunkes E, Larsen AH, Lastra JM, Lin H, Lopez-Acevedo O, Mantega M, Martínez JI, Mesa IN, Mowbray DJ, Mýrdal JS, Natanzon Y, Nistor A, Olsen T, Park H, Pedroza LS, Petzold V, Plaisance C, Rasmussen JA, Ren H, Rizzi M, Ronco AS, Rostgaard C, Saadi S, Salguero LA, Santos EJ, Schoenhalz AL, Shen J, Smedemand M, Stausholm-Møller OJ, Stibius M, Strange M, Su HB, Temel B, Toftelund A, Tripkovic V, Vanin M, Viswanathan V, Vojvodic A, Wang S, Wellendorff J, Thygesen KS, Rossmeisl J, Bligaard T, Jaco… See abstract for full author list ➔ Hummelshøj JS, et al. Among authors: martinez ji. J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892. J Chem Phys. 2009. PMID: 19586090 Free article.
Trends in stability of perovskite oxides.
Calle-Vallejo F, Martínez JI, García-Lastra JM, Mogensen M, Rossmeisl J. Calle-Vallejo F, et al. Among authors: martinez ji. Angew Chem Int Ed Engl. 2010 Oct 11;49(42):7699-701. doi: 10.1002/anie.201002301. Angew Chem Int Ed Engl. 2010. PMID: 20836100 No abstract available.
On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides.
Vojvodic A, Calle-Vallejo F, Guo W, Wang S, Toftelund A, Studt F, Martínez JI, Shen J, Man IC, Rossmeisl J, Bligaard T, Noørskov JK, Abild-Pedersen F. Vojvodic A, et al. Among authors: martinez ji. J Chem Phys. 2011 Jun 28;134(24):244509. doi: 10.1063/1.3602323. J Chem Phys. 2011. PMID: 21721645 Free article.
207 results