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Page 1
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: rossmeisl j. J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892. J Chem Phys. 2009. PMID: 19586090 Free article.
Screening of electrocatalytic materials for hydrogen evolution.
Björketun ME, Bondarenko AS, Abrams BL, Chorkendorff I, Rossmeisl J. Björketun ME, et al. Among authors: rossmeisl j. 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
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. Among authors: rossmeisl j. 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
First principles investigation of zinc-anode dissolution in zinc-air batteries.
Siahrostami S, Tripković V, Lundgaard KT, Jensen KE, Hansen HA, Hummelshøj JS, Mýrdal JS, Vegge T, Nørskov JK, Rossmeisl J. Siahrostami S, et al. Among authors: rossmeisl j. Phys Chem Chem Phys. 2013 May 7;15(17):6416-21. doi: 10.1039/c3cp50349f. Phys Chem Chem Phys. 2013. PMID: 23525197 Free article.
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: rossmeisl j. 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: rossmeisl j. 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
pH in atomic scale simulations of electrochemical interfaces.
Rossmeisl J, Chan K, Ahmed R, Tripković V, Björketun ME. Rossmeisl J, et al. 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
Enabling direct H2O2 production through rational electrocatalyst design.
Siahrostami S, Verdaguer-Casadevall A, Karamad M, Deiana D, Malacrida P, Wickman B, Escudero-Escribano M, Paoli EA, Frydendal R, Hansen TW, Chorkendorff I, Stephens IE, Rossmeisl J. Siahrostami S, et al. Among authors: rossmeisl j. Nat Mater. 2013 Dec;12(12):1137-43. doi: 10.1038/nmat3795. Epub 2013 Nov 17. Nat Mater. 2013. PMID: 24240242
248 results