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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, Jacobsen KW… See abstract for full author list ➔ Hummelshøj JS, et al. J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892. J Chem Phys. 2009. PMID: 19586090 Free article.
The CO oxidation mechanism and reactivity on PdZn alloys.
Johnson RS, DeLaRiva A, Ashbacher V, Halevi B, Villanueva CJ, Smith GK, Lin S, Datye AK, Guo H. Johnson RS, et al. Phys Chem Chem Phys. 2013 May 28;15(20):7768-76. doi: 10.1039/c3cp00126a. Epub 2013 Apr 19. Phys Chem Chem Phys. 2013. PMID: 23598906
Thermally stable single-atom platinum-on-ceria catalysts via atom trapping.
Jones J, Xiong H, DeLaRiva AT, Peterson EJ, Pham H, Challa SR, Qi G, Oh S, Wiebenga MH, Pereira Hernández XI, Wang Y, Datye AK. Jones J, et al. Among authors: delariva at. Science. 2016 Jul 8;353(6295):150-4. doi: 10.1126/science.aaf8800. Science. 2016. PMID: 27387946
16 results