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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: buchter f. J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892. J Chem Phys. 2009. PMID: 19586090 Free article.
Structure of Ca(BD4)2 beta-phase from combined neutron and synchrotron X-ray powder diffraction data and density functional calculations.
Buchter F, Łodziana Z, Remhof A, Friedrichs O, Borgschulte A, Mauron P, Züttel A, Sheptyakov D, Barkhordarian G, Bormann R, Chłopek K, Fichtner M, Sørby M, Riktor M, Hauback B, Orimo S. Buchter F, et al. J Phys Chem B. 2008 Jul 10;112(27):8042-8. doi: 10.1021/jp800435z. Epub 2008 Jun 14. J Phys Chem B. 2008. PMID: 18553898
Stability and reversibility of LiBH4.
Mauron P, Buchter F, Friedrichs O, Remhof A, Bielmann M, Zwicky CN, Züttel A. Mauron P, et al. Among authors: buchter f. J Phys Chem B. 2008 Jan 24;112(3):906-10. doi: 10.1021/jp077572r. Epub 2007 Dec 19. J Phys Chem B. 2008. PMID: 18088111
Low-temperature synthesis of LiBH4 by gas-solid reaction.
Friedrichs O, Borgschulte A, Kato S, Buchter F, Gremaud R, Remhof A, Züttel A. Friedrichs O, et al. Among authors: buchter f. Chemistry. 2009;15(22):5531-4. doi: 10.1002/chem.200900471. Chemistry. 2009. PMID: 19373797
The effect of Al on the hydrogen sorption mechanism of LiBH(4).
Friedrichs O, Kim JW, Remhof A, Buchter F, Borgschulte A, Wallacher D, Cho YW, Fichtner M, Oh KH, Züttel A. Friedrichs O, et al. Among authors: buchter f. Phys Chem Chem Phys. 2009 Mar 14;11(10):1515-20. doi: 10.1039/b814282c. Epub 2009 Jan 19. Phys Chem Chem Phys. 2009. PMID: 19240928