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  • 1.
    Mirsakiyeva, Amina
    et al.
    KTH; Kazakh-British Technical University, Almaty, Kazakhstan.
    Botkina, Darya
    KTH; Institute of Chemical Sciences, Almaty, Kazakhstan.
    Elgammal, Karim
    KTH.
    Ten, Assel
    Kazakh-British Technical University, Almaty, Kazakhstan.
    Hugosson, Håkan Wilhelm
    KTH.
    Delin, Anna
    KTH; Uppsala University.
    Yu, Valentina
    KTH; Institute of Chemical Sciences, Almaty, Kazakhstan.
    Experimental and density functional theory studies of some novel piperidine-containing acetylene glycols2016In: ARKIVOC, ISSN 1551-7004, E-ISSN 1551-7012, p. 86-99Article in journal (Refereed)
    Abstract [en]

    Synthesis routes of novel piperidine-containing acetylenes are presented. The new molecules are expected to exhibit plant growth stimulation properties. In particular, the yield in a situation of drought is expected to increase. Our synthesis makes use of the Favorskii reaction between cyclohexanone/piperidone and triple-bond containing alcohols. The structures of the obtained molecules were determined using nuclear magnetic resonance (NMR). The electronic structure and geometries of the molecules were studied theoretically using first-principles calculations based on density functional theory. The calculated geometries agree very well with the experimentally determined ones, and also allow us to determine bond lengths, angles and charge distributions inside the molecules.

  • 2.
    Råsander, Mikael
    et al.
    Department of Materials, Imperial College London, London, UK.
    Hugosson, Håkan Wilhelm
    University of Gävle, Faculty of Engineering and Sustainable Development, Department of Electronics, Mathematics and Natural Sciences, Physics.
    Delin, Anna
    Department of Applied Physics, Kungliga Tekniska Hogskolan, Stockholm, Sweden.
    Density functional study of carbon vacancies in titanium carbide2018In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 30, no 1, article id 015702Article in journal (Refereed)
    Abstract [en]

    It is well established that TiC contains carbon vacancies not only in carbon-deficient environments but also in carbon-rich environments. We have performed density functional calculations of the vacancy formation energy in TiC for C- as well as Ti-rich conditions using several different approximations to the exchange-correlation functional, and also carefully considering the nature and thermodynamics of the carbon reference state, as well as the effect of varying growth conditions. We find that the formation of carbon vacancies is clearly favorable under Ti-rich conditions, whereas it is slightly energetically unfavorable under C-rich conditions. Furthermore, we find that the relaxations of the atoms close to the vacancy site are rather long-ranged, and that these relaxations contribute significantly to the stabilization of the vacancy. Since carbon vacancies in TiC are experimentally observed also in carbon-rich environments, we conclude that kinetics may play an important role. This conclusion is consistent with the experimentally observed high activation energies and sluggish diffusion of vacancies in TiC, effectively causing a freezing in of the vacancies.&#13.

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