Theoretical atomic scale design
- Research › Journal article
- Published
Trends in Stability of Perovskite Oxides. / Calle Vallejo, Federico; Martinez, Jose Ignacio; García Lastra, Juan Maria; Mogensen, Mogens Bjerg; Rossmeisl, Jan.
In: Angewandte Chemie (International Edition), Vol. 49, No. 42, 2010, p. 7699-7701.Publication: Research - peer-review › Journal article – Annual report year: 2010
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Oxygen reduction and evolution at single-metal active sites : Comparison between functionalized graphitic materials and protoporphyrins. / Calle-Vallejo, F.; Martínez, J.I.; García Lastra, Juan Maria; Abad, E.; Koper, M.T.M.
In: Surface Science, Vol. 607, 2013, p. 47-53.Publication: Research - peer-review › Journal article – Annual report year: 2013
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Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces. / Calle-Vallejo, F.; Martínez, J. I.; García Lastra, Juan Maria; Rossmeisl, J.; Koper, M. T. M.
In: Physical Review Letters, Vol. 108, No. 11, 2012, p. 116103.Publication: Research - peer-review › Journal article – Annual report year: 2012
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First-principles determination of the ground-state structure of Mg(BH4)(2). / Caputo, R.; Tekin, Adem; Sikora, W.; Zuttel, A.
In: Chemical Physics Letters, Vol. 480, No. 4-6, 2009, p. 203-209.Publication: Research - peer-review › Journal article – Annual report year: 2009
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Carbon sp chains in graphene nanoholes. / Castelli, Ivano Eligio; Ferri, Nicola; Onida, Giovanni; Manini, Nicola.
In: Journal of Physics: Condensed Matter, Vol. 24, No. 10, 2012, p. 104019.Publication: Research - peer-review › Journal article – Annual report year: 2012
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Computational screening of perovskite metal oxides for optimal solar light capture. / Castelli, Ivano Eligio; Olsen, Thomas; Datta, Soumendu; Dahl, Søren; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.
In: Energy & Environmental Science, 2012.Publication: Research - peer-review › Journal article – Annual report year: 2011
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Mechanical properties of carbynes investigated by ab initio total-energy calculations. / Castelli, Ivano E.; Salvestrini, Paolo; Manini, Nicola.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 21, 2012, p. 214110.Publication: Research - peer-review › Journal article – Annual report year: 2012
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New cubic perovskites for one- and two-photon water splitting using the computational materials repository. / Castelli, Ivano Eligio; Landis, David; Thygesen, Kristian Sommer; Dahl, Søren; Chorkendorff, Ib; Jaramillo, Thomas F.; Jacobsen, Karsten Wedel.
In: Energy & Environmental Science, Vol. 5, No. 10, 2012, p. 9034-9043.Publication: Research - peer-review › Journal article – Annual report year: 2012
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Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method. / Chen, Jingzhe; Thygesen, Kristian S.; Jacobsen, Karsten W.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 15, 2012, p. 155140.Publication: Research - peer-review › Journal article – Annual report year: 2012
- Published
Quantifying transition voltage spectroscopy of molecular junctions: Ab initio calculations. / Chen, Jingzhe; Markussen, Troels; Thygesen, Kristian Sommer.
In: Physical Review B (Condensed Matter and Materials Physics), Vol. 82, No. 12, 2010, p. 121412.Publication: Research - peer-review › Journal article – Annual report year: 2010