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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: baran jd. J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892. J Chem Phys. 2009. PMID: 19586090 Free article.
Measuring the mechanical properties of molecular conformers.
Jarvis SP, Taylor S, Baran JD, Champness NR, Larsson JA, Moriarty P. Jarvis SP, et al. Among authors: baran jd. Nat Commun. 2015 Sep 21;6:8338. doi: 10.1038/ncomms9338. Nat Commun. 2015. PMID: 26388232 Free PMC article.
Crystal structure and thermoelectric properties of Sr-Mo substituted CaMnO3: a combined experimental and computational study.
Srivastava D, Azough F, Freer R, Combe E, Funahashi R, Kepaptsoglou DM, Ramasse QM, Molinari M, Yeandel SR, Baran JD, Parker SC. Srivastava D, et al. Among authors: baran jd. J Mater Chem C Mater. 2015 Dec 21;3(47):12245-12259. doi: 10.1039/c5tc02318a. Epub 2015 Nov 13. J Mater Chem C Mater. 2015. PMID: 28496979 Free PMC article.
Tungsten Bronze Barium Neodymium Titanate (Ba(6-3n)Nd(8+2n)Ti(18)O(54)): An Intrinsic Nanostructured Material and Its Defect Distribution.
Azough F, Cernik RJ, Schaffer B, Kepaptsoglou D, Ramasse QM, Bigatti M, Ali A, MacLaren I, Barthel J, Molinari M, Baran JD, Parker SC, Freer R. Azough F, et al. Among authors: baran jd. Inorg Chem. 2016 Apr 4;55(7):3338-50. doi: 10.1021/acs.inorgchem.5b02594. Epub 2016 Mar 21. Inorg Chem. 2016. PMID: 26998674 Free article.
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