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Hydrides

Wojciech Grochala - Research Interests

I am both a theoretical and an experimental chemist. My main research interest is in materials science and in spectroscopy. I am especially interested in a design of new families of superconducing materials, and of molecular devices for data storage.

     I use quantum chemistry methods (Hartree-Fock and beyond, Density Functional Theory, Extended Hückel Theory) to explore important parameters of molecular and solid-state systems, and on this basis to design new functional materials.

   I use whole Periodic Table of Elements for rationalized design. I now extend my research to query for novel materials for hydrogen storage, and for new superconducting hydrides.

53. Grochala W
   On Chemical Bonding Between Helium and Oxygen
  POL J CHEM 83(1): 87-122 2009 (dedicated to G. Chalasinski, 60^th birthday)   see also “Noble – not noble” and UW_quaternary

34. Maj L, Grochala W
     Design of Catalysts  for Heterolytic Split of H₂
    ADV FUNCT MATER 16(16): 2061-2076 2006        see also ‘Hydrogen Dream’ (in Polish)

31. Grochala W
    Small changes, big consequences      
   NATURE MATER 5(7): 513-514 2006   (News & Views comment to S. E. McLain et al.,  Nature Mater. 5(7): 561-566 2006)

30. Jaroń T, Grochala W, Hoffmann R
    Prediction of Thermodynamic Stability and Electronic Structure of Novel Ternary Lanthanide Hydrides
   J MATER CHEM 16(12): 1154-1160 2006 and Supplementary Material     HOT PAPER!

27. Edwards PP, Grochala W, Johnson SR, Kuznetsov V, Jones MO
   Chemical control of the thermal decomposition temperature of multinary hydrides and complex hydrides
   ACS Division of Fuel Chemistry, Preprints 50(2): 505-506 2005

26. Grochala W, Edwards PP
    Chemical Tuning of the Thermal Decomposition Temperature of Inorganic Hydrides: Computational Aspects.
    J ALLOY COMP 404-406: 31-34 2005  and Supplementary Material

23. Grochala W
    Thermal Decomposition of Chemical Hydrides.
    POL J CHEM, 79(6): 1087-1092 2005

20. Grochala W, Edwards PP
    Hydrides of The Chemical Elements for The Storage and Production of Hydrogen
    CHEM REV 104(3): 1283-1315 2004    see also hydrogen_car  (in Polish) and environmental_IKEA  (in Polish)

12. Grochala W, Hoffmann R
     Real and Hypothetical Intermediate-Valence Fluoride Ag^II/Ag^III and Ag^II/Ag^I Systems as Potential Superconductors
     ANGEW CHEM INT ED ENGL 40 (15): 2742-2781 2001   see also Hi-o-silver.doc   HOT PAPER!