Login

Multiscale phenomena in molecular matter

3–6 Jul 2017
Europe/Warsaw timezone

Contact

Session

Computational Physics

6 Jul 2017, 11:30

Conveners

Computational Physics

  • Zbigniew Łodziana (Department of structural Research, Instutute of Nuclear Physics)

Presentation materials

There are no materials yet.

  1. 47. Electrochemical reduction of NO on Pt(100): a combined DFT and KMC study
    Prof. Karoliina Honkala (Department of Chemistry, University of Jyväskylä Finland)
    06/07/2017, 11:30
    Surfaces and interfaces
    oral presentation
    `Electrocatalytic denitrification is a promising technology for the removal of NOx species in groundwater. However, a lack of understanding of molecular reaction pathways that control the overpotential and product distribution have limited the advancement of NO chemistry to the same level of well-understood electrocatalytic processes like oxygen reduction reaction. Nitrate and...
    Go to contribution page
  2. 53. Challenges in the modelling of oxides
    Prof. Nuria Lopez (Institute of Chemical Research of Catalonia)
    06/07/2017, 12:00
    Surfaces and interfaces
    oral presentation
    `Oxides are active materials for multiple applications including catalysis and particularly for energy purposes. However, many properties are still not full understood and fundamental questions regarding the structure are far from being known. In the present talk, I will give a description of key structural issues that might affect the properties of these materials.` `Oxides constitute a...
    Go to contribution page
  3. 78. Spin transition of Fe(II) 1D triazole chains: hybrid materials and lattice dynamics
    Prof. Yann Garcia (Universite catholique de Louvain)
    06/07/2017, 12:30
    Molecular magnets and nanomagnets
    oral presentation
    `Iron(II) spin crossover (SCO) complexes continue to attract a great deal of interest [1,2], due to their potential technological applications, for instance in pressure sensors [3]. SCO nanomaterials have emerged as an appealing class of materials considering nanostructuration processes and size reduction effects. Although sophisticated techniques can be used for the preparation of SCO...
    Go to contribution page
  4. 32. Structural phase transition in KFe$_2$As$_2$ from ab initio calculations
    Dr Małgorzata Sternik (Institute of Nuclear Physics, Polish Academy of Sciences)
    06/07/2017, 13:00
    Miscellany (biologically oriented systems, new ideas, advanced methods,...)
    oral presentation
    `KFe$_2$As$_2$ belonging to the most investigated family of iron-based superconductors, AFe$_2$As$_2$ (A = alkali metal or alkali earth metal) is the first self-doped iron pnictide compound that does not need chemical substitutions or imposing of pressure to superconduct. However, the superconducting transition temperature, 3.8 K, is rather low [1]. It rises with partial substitution of Sr or...
    Go to contribution page
  5. 45. Hydrogen in AB$_2$ and AB$_5$ compounds
    Dr Andrzej Budziak (Department of Soft Matter Research, Institute of Nuclear Physics PAS, Kraków, Poland)
    06/07/2017, 13:20
    Miscellany (biologically oriented systems, new ideas, advanced methods,...)
    oral presentation
    `Hydrogen is seen as one of the important energy carriers of this century and is indicated as a fuel of future. Research problem of physical properties of metal hydrides is strongly connected with very actual topical issues of the hydrogen storage. Especially interesting and promising are hydrides of intermetallic compounds. Among widely studied RT$_2$H$_x$ systems (R a rare earth or alkaline...
    Go to contribution page
Building timetable...