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Items: 7

1.

Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties.

Abbott DF, Pittkowski RK, Macounová K, Nebel R, Marelli E, Fabbri E, Castelli IE, Krtil P, Schmidt TJ.

ACS Appl Mater Interfaces. 2019 Oct 16;11(41):37748-37760. doi: 10.1021/acsami.9b13220. Epub 2019 Oct 1.

PMID:
31535842
2.

Functional Role of Fe-Doping in Co-Based Perovskite Oxide Catalysts for Oxygen Evolution Reaction.

Kim BJ, Fabbri E, Abbott DF, Cheng X, Clark AH, Nachtegaal M, Borlaf M, Castelli IE, Graule T, Schmidt TJ.

J Am Chem Soc. 2019 Apr 3;141(13):5231-5240. doi: 10.1021/jacs.8b12101. Epub 2019 Mar 21.

PMID:
30860837
3.

Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100).

Castelli IE, Soriga SG, Man IC.

J Chem Phys. 2018 Jul 21;149(3):034704. doi: 10.1063/1.5029329.

PMID:
30037245
4.

Determination of Conduction and Valence Band Electronic Structure of LaTiOx Ny Thin Film.

Pichler M, Szlachetko J, Castelli IE, Marzari N, Döbeli M, Wokaun A, Pergolesi D, Lippert T.

ChemSusChem. 2017 May 9;10(9):2099-2106. doi: 10.1002/cssc.201601632. Epub 2017 Apr 18.

PMID:
28332773
5.

The atomic simulation environment-a Python library for working with atoms.

Hjorth Larsen A, Jørgen Mortensen J, Blomqvist J, Castelli IE, Christensen R, Dułak M, Friis J, Groves MN, Hammer B, Hargus C, Hermes ED, Jennings PC, Bjerre Jensen P, Kermode J, Kitchin JR, Leonhard Kolsbjerg E, Kubal J, Kaasbjerg K, Lysgaard S, Bergmann Maronsson J, Maxson T, Olsen T, Pastewka L, Peterson A, Rostgaard C, Schiøtz J, Schütt O, Strange M, Thygesen KS, Vegge T, Vilhelmsen L, Walter M, Zeng Z, Jacobsen KW.

J Phys Condens Matter. 2017 Jul 12;29(27):273002. doi: 10.1088/1361-648X/aa680e. Epub 2017 Mar 21.

PMID:
28323250
6.

Reproducibility in density functional theory calculations of solids.

Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.

Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.

PMID:
27013736
7.

Carbon sp chains in graphene nanoholes.

Castelli IE, Ferri N, Onida G, Manini N.

J Phys Condens Matter. 2012 Mar 14;24(10):104019. doi: 10.1088/0953-8984/24/10/104019. Epub 2012 Feb 21.

PMID:
22353751

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