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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: bjorketun me. J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892. J Chem Phys. 2009. PMID: 19586090 Free article.
Universal transition state scaling relations for (de)hydrogenation over transition metals.
Wang S, Petzold V, Tripkovic V, Kleis J, Howalt JG, Skúlason E, Fernández EM, Hvolbæk B, Jones G, Toftelund A, Falsig H, Björketun M, Studt F, Abild-Pedersen F, Rossmeisl J, Nørskov JK, Bligaard T. Wang S, et al. Phys Chem Chem Phys. 2011 Dec 14;13(46):20760-5. doi: 10.1039/c1cp20547a. Epub 2011 Oct 14. Phys Chem Chem Phys. 2011. PMID: 21996683
pH in atomic scale simulations of electrochemical interfaces.
Rossmeisl J, Chan K, Ahmed R, Tripković V, Björketun ME. Rossmeisl J, et al. Among authors: bjorketun me. Phys Chem Chem Phys. 2013 Jul 7;15(25):10321-5. doi: 10.1039/c3cp51083b. Epub 2013 May 24. Phys Chem Chem Phys. 2013. PMID: 23703376
Screening of electrocatalytic materials for hydrogen evolution.
Björketun ME, Bondarenko AS, Abrams BL, Chorkendorff I, Rossmeisl J. Björketun ME, et al. Phys Chem Chem Phys. 2010 Sep 21;12(35):10536-41. doi: 10.1039/c003826c. Epub 2010 Jul 6. Phys Chem Chem Phys. 2010. PMID: 20607150
Origin of electrolyte-dopant dependent sulfur poisoning of SOFC anodes.
Zeng Z, Björketun ME, Ebbesen S, Mogensen MB, Rossmeisl J. Zeng Z, et al. Among authors: bjorketun me. Phys Chem Chem Phys. 2013 May 14;15(18):6769-72. doi: 10.1039/c3cp51099a. Epub 2013 Apr 2. Phys Chem Chem Phys. 2013. PMID: 23549289 Free article.
Tandem cathode for proton exchange membrane fuel cells.
Siahrostami S, Björketun ME, Strasser P, Greeley J, Rossmeisl J. Siahrostami S, et al. Among authors: bjorketun me. Phys Chem Chem Phys. 2013 Jun 21;15(23):9326-34. doi: 10.1039/c3cp51479j. Epub 2013 May 10. Phys Chem Chem Phys. 2013. PMID: 23661187
Path integral treatment of proton transport processes in BaZrO3.
Zhang Q, Wahnström G, Björketun ME, Gao S, Wang E. Zhang Q, et al. Among authors: bjorketun me. Phys Rev Lett. 2008 Nov 21;101(21):215902. doi: 10.1103/PhysRevLett.101.215902. Epub 2008 Nov 20. Phys Rev Lett. 2008. PMID: 19113425