Center for Atomic-scale Materials Design

  1. 2016
  2. Published

    Ab initio description of the thermoelectric properties of heterostructures in the diffusive limit of transport. / Hinsche, Nicki Frank; Rittweger, Florian; Hölzer, Martin; Zahn, Peter; Ernst, Arthur; Mertig, Ingrid.

    In: Physica Status Solidi. A: Applications and Materials Science (Print), Vol. 213, No. 3, 2016, p. 672–683.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

  3. Published

    Classical molecular dynamics and quantum abs-initio studies on lithium-intercalation in interconnected hollow spherical nano-spheres of amorphous Silicon. / Bhowmik, Arghya; Malik, R.; Prakash, S.; Sarkar, Tanmay ; Bharadwaj, Mridula Dixit ; Aich, S.; Ghosh, Sourov.

    In: Journal of Alloys and Compounds, Vol. 665, 2016, p. 165–172.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

  4. Published
  5. Published

    Defect-Tolerant Monolayer Transition Metal Dichalcogenides. / Pandey, Mohnish; Rasmussen, Filip Anselm; Kuhar, Korina; Olsen, Thomas; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer.

    In: Nano Letters, Vol. 16, No. 4, 2016, p. 2234-2239.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  6. Published

    Electroreduction of N2 to ammonia at ambient conditions on mononitrides of Zr, Nb, Cr, and V – A DFT guide for experiments. / Abghoui, Younes ; Garden, Anna L. ; Howalt, Jakob Geelmuyden; Vegge, Tejs; Skúlason, Egill.

    In: A C S Catalysis, Vol. 6, 2016, p. 635–646.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

  7. Published

    mBEEF-vdW: Robust fitting of error estimation density functionals. / Lundgård, Keld Troen; Wellendorff, Jess; Voss, Johannes; Jacobsen, Karsten Wedel; Bligaard, Thomas .

    In: Physical Review B, Vol. 93, No. 23, 235162, 2016.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  8. Published

    New Insights into the Origins of Sb-Induced Effects on Self-Catalyzed GaAsSb Nanowire Arrays. / Ren, Dingding; Dheeraj, Dasa L.; Jin, Chengjun; Nilsen, Julie S.; Huh, Junghwan; Reinertsen, Johannes F.; Munshi, A. Mazid; Gustafsson, Anders; van Helvoort, Antonius T. J.; Weman, Helge; Fimland, Bjorn-Ove.

    In: Nano Letters, Vol. 16, No. 2, 2016, p. 1201-1209.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  9. Published

    On the pH dependence of electrochemical proton transfer barriers. / Rossmeisl, Jan; Chan, Karen; Skulason, Egill; Björketun, Mårten E.; Tripkovic, Vladimir.

    In: Catalysis Today, Vol. 262, 2016, p. 36-40.

    Publication: Research - peer-reviewJournal article – Annual report year: 2015

  10. E-pub ahead of print

    PtxGd alloy formation on Pt(111) : Preparation and structural characterization. / Ulrikkeholm, Elisabeth Therese; Pedersen, Anders Filsøe; Vej-Hansen, Ulrik Grønbjerg; Escribano, Maria Escudero; Stephens, Ifan; Friebel, Daniel; Mehta, Apurva; Schiøtz, Jakob; Feidenhansl', Robert K.; Nilsson, Anders; Chorkendorff, Ib.

    In: Surface Science, 2016.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

  11. Published

    Reproducibility in density functional theory calculations of solids. / Lejaeghere, Kurt; Bihlmayer, Gustav; Björkman, Torbjörn; Blaha, Peter; Blügel, Stefan; Blum, Volker; Caliste, Damien; Castelli, Ivano Eligio; Clark, Stewart J.; Dal Corso, Andrea; de Gironcoli, Stefano; Deutsch, Thierry; Dewhurst, John Kay; Di Marco, Igor; Draxl, Claudia; Dulak, Marcin; Eriksson, Olle; Flores-Livas, José A.; Garrity, Kevin F.; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Matteo; Goedecker, Stefan; Gonze, Xavier; Grånäs, Oscar; Gross, E. K. U.; Gulans, Andris; Gygi, François; Hamann, D. R.; Hasnip, Phil J.; Holzwarth, N. A. W.; Iuşan, Diana; Jochym, Dominik B.; Jollet, François; Jones, Daniel; Kresse, Georg; Koepernik, Klaus; Küçükbenli, Emine; Kvashnin, Yaroslav O.; Locht, Inka L. M.; Lubeck, Sven; Marsman, Martijn; Marzari, Nicola; Nitzsche, Ulrike; Nordström, Lars; Ozaki, Taisuke; Paulatto, Lorenzo; Pickard, Chris J.; Poelmans, Ward; Probert, Matt I. J.; Refson, Keith; Richter, Manuel; Rignanese, Gian-Marco; Saha, Santanu; Scheffler, Matthias; Schlipf, Martin; Schwarz, Karlheinz; Sharma, Sangeeta; Tavazza, Francesca; Thunström, Patrik; Tkatchenko, Alexandre; Torrent, Marc; Vanderbilt, David; van Setten, Michiel J.; Van Speybroeck, Veronique; Wills, John M.; Yates, Jonathan R.; Zhang, Guo-Xu; Cottenier, Stefaan.

    In: Science (New York, N.Y.), Vol. 351, No. 6280, 2016, p. aad3000.

    Publication: Research - peer-reviewJournal article – Annual report year: 2016

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