• Atomistic simulations of early stage clusters in AlMg alloys 

      Kleiven, David; Akola, Jaakko; Ødegård, Olve Lyngved; Laasonen, Kari (Journal article; Peer reviewed, 2018)
      The Cluster Expansion formalism based on Density Functional Theory (DFT) simulation data has been applied for AlMg alloys with high accuracy ( meV/atom). The atomistic simulations are used to model the AlMg phase diagram, ...
    • Atomistic simulations of thermodynamics and dissolution of iron-silicon phases in iron encasements 

      Tranås, Rasmus André (Master thesis, 2019)
      Målet med denne masteroppgaven er å bruke tetthets-funksjonal-teori sammen med en cluster-ekspansjons-metode, slik at jern-silisium legeringer på et statisk kubisk romsentrert gitter kan bli studert ved bruk av Monte ...
    • CLEASE: a versatile and user-friendly implementation of cluster expansion method 

      Chang, Jin Hyun; Kleiven, David; Melander, Marko; Akola, Jaakko; Garcia-Lastra, Juan Maria; Vegge, Tejs (Journal article; Peer reviewed, 2019)
      Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an ...
    • Combined experimental and theoretical study of acetylene semi-hydrogenation over Pd/Al <sub>2</sub> O <sub>3</sub> 

      Goncalves, Liliana PL; Wang, Jianguang; Vinati, Simone; Barborini, Emanuele; Wei, Xian-Kui; Heggen, Marc; Franco, Miguel; Sousa, Juliana PS; Petrovykh, Dmitri Y; Soares, Olívia Salomé Gonçalves Pinto; Kovnir, Kirill; Akola, Jaakko; Kolen'ko, Yury V (Peer reviewed; Journal article, 2019)
      The semi-hydrogenation of acetylene (C2H2 + H2 = C2H4, ΔH = −172 kJ mol−1) is a well-studied reaction that is important for purification of ethylene, C2H4, feed used in polyethylene production. Pd-based catalysts are most ...
    • En DFT analyse på kobber basert metallisk-organisk dekomponerings blekk 

      Roven, Henrik (Master thesis, 2020)
      En ny generasjon av kobber basert elektronisk blekk har blitt nylig utviklet som dekomponeres til metallisk kobber under varme. Blekkene er basert på kobber format komplekser i en +2 oksidasjonstall, som reduseres til en ...
    • Highly ductile amorphous oxide at room temperature and high strain rate 

      Frankberg, Erkka J.; Kalikka, Janne; García Ferré, Francisco; Joly- Pottuz, Lucile; Salminen, Turkka; Hintikka, Jouko; Hokka, Mikko; Koneti, Siddardha; Douillard, Thierry; Le Saint, Bérangère; Kreiml, Patrice; Cordill, Megan J.; Epicier, Thierry; Stauffer, Douglas; Vanazzi, Matteo; Roiban, Lucian; Akola, Jaakko; Di Fonzo, Fabio; Levänen, Erkki (Journal article; Peer reviewed, 2019)
      Oxide glasses are an integral part of the modern world, but their usefulness can be limited by their characteristic brittleness at room temperature. We show that amorphous aluminum oxide can permanently deform without ...
    • Simulations of Aluminum-Magnesium Alloys in a hexagonal close-packed Lattice based on the Cluster Expansion Method. 

      Ødegård, Olve Lyngved (Master thesis, 2018)
      By using the density-functional theory and adopting the approach of Kohn and Sham, together with the cluster expansion method for Monte Carlo simulations, aluminum-magnesium alloys on a hcp lattice have been studied. The ...
    • Synergistic Computational-Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenation 

      Ayodele, Olumide Bolarinwa; Cai, Rongsheng; Wang, Jianguang; Ziouani, Yasmine; Liang, Zhifu; Spadaro, Maria Chiara; Kovnir, Kirill; Arbiol, Jordi; Akola, Jaakko; Palmer, Richard E; Kolen'ko, Yury V (Journal article; Peer reviewed, 2019)
      Semihydrogenation of acetylene (SHA) in an ethylene-rich stream is an important process for polymer industries. Presently, Pd-based catalysts have demonstrated good acetylene conversion (XC2H2), however, at the expense of ...
    • Synergistic Computational–Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenation 

      Akola, Jaakko; Ayodele, Olumide Bolarinwa; Cai, Rongsheng; Wang, Jianguang; Ziouani, Yasmine; Liang, Zhifu; Spadaro, Maria Chiara; Kovnir, Kirill; Arbiol, Jordi; Palmer, Richard E; Kolen'ko, Yury V (Journal article; Peer reviewed, 2019)
      Semihydrogenation of acetylene (SHA) in an ethylene-rich stream is an important process for polymer industries. Presently, Pd-based catalysts have demonstrated good acetylene conversion (XC2H2), however, at the expense of ...
    • The Role of Temperature and Lipid Charge on Intake/Uptake of Cationic Gold Nanoparticles into Lipid Bilayers 

      Lolicato, Fabio; Joly, Loic; Martinez-Seara, Hector; Fragneto, Giovanna; Scoppola, Ernesto; Baldelli Bombelli, Francesca; Vattulainen, Ilpo; Akola, Jaakko; Maccarini, Marco (Journal article; Peer reviewed, 2019)
      Understanding the molecular mechanisms governing nanoparticle–membrane interactions is of prime importance for drug delivery and biomedical applications. Neutron reflectometry (NR) experiments are combined with atomistic ...
    • Ultrahigh-pressure form of Si O2 glass with dense pyrite-type crystalline homology 

      Murakami, M.; Kohara, S; Kitamura, N.; Akola, Jaakko; Inoue, H; Hirata, A; Hiraoka, Y; Onodera, Y; Obayashi, I; Kalikka, J; Hirao, N; Musso, T; Foster, Adam S; Idemoto, Y; Sakata, O; Ohishi, Y (Peer reviewed; Journal article, 2019)
      High-pressure synthesis of denser glass has been a longstanding interest in condensed-matter physics and materials science because of its potentially broad industrial application. Nevertheless, understanding its nature ...
    • Varying oxygen coverage on Cu55 and its effect on CO oxidation 

      Ma, Li; Akola, Jaakko (Journal article; Peer reviewed, 2019)
      Adsorption of molecular oxygen on a Cu55 cluster and the resulting oxidation effects have been investigated by spin-polarized density functional theory (DFT). The optimal structure for each Cu55O2N (N = 1–20) complex has ...