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Predicting catalysis: understanding ammonia synthesis from first-principles calculations.
Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, Luppi M, Manthe U, Nørskov JK, Olsen RA, Rossmeisl J, Skúlason E, Tautermann CS, Varandas AJ, Vincent JK. Hellman A, et al. Among authors: bligaard t. J Phys Chem B. 2006 Sep 14;110(36):17719-35. doi: 10.1021/jp056982h. J Phys Chem B. 2006. PMID: 16956255
Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles.
Karlberg GS, Jaramillo TF, Skúlason E, Rossmeisl J, Bligaard T, Nørskov JK. Karlberg GS, et al. Among authors: bligaard t. Phys Rev Lett. 2007 Sep 21;99(12):126101. doi: 10.1103/PhysRevLett.99.126101. Epub 2007 Sep 17. Phys Rev Lett. 2007. PMID: 17930522
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, Nørskov JK, Vegge T. Hummelshøj JS, et al. Among authors: bligaard t. J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892. J Chem Phys. 2009. PMID: 19586090
Electrochemical chlorine evolution at rutile oxide (110) surfaces.
Hansen HA, Man IC, Studt F, Abild-Pedersen F, Bligaard T, Rossmeisl J. Hansen HA, et al. Among authors: bligaard t. Phys Chem Chem Phys. 2010 Jan 7;12(1):283-90. doi: 10.1039/b917459a. Epub 2009 Nov 11. Phys Chem Chem Phys. 2010. PMID: 20024470
Towards the computational design of solid catalysts.
Nørskov JK, Bligaard T, Rossmeisl J, Christensen CH. Nørskov JK, et al. Among authors: bligaard t. Nat Chem. 2009 Apr;1(1):37-46. doi: 10.1038/nchem.121. Nat Chem. 2009. PMID: 21378799 Review.
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