Ricardo Grau-Crespo

Oier Bikondoa1
Gregory Cabailh1
Xavier Torrelles1
Hadeel Hussain1
1Oier Bikondoa
1Gregory Cabailh
1Xavier Torrelles
1Hadeel Hussain
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a r t i c l e i n f o a b s t r a c t For many years ab initio electronic structure calculations based upon density functional theory have been one of the main application areas in high performance computing (HPC). Typically, the Kohn– Sham equations are solved by minimisation of the total energy functional, using a plane wave basis set for valence(More)
  • Hadeel Hussain, Xavier Torrelles, Gregory Cabailh, Parasmani Rajput, Robert Lindsay, Oier Bikondoa +4 others
  • 2016
The positions of atoms in and around acetate molecules at the rutile TiO 2 (110) interface with 0.1 M acetic acid have been determined with a precision of ±0.05 Å. Acetate is used as a surrogate for the carboxylate groups typically employed to anchor monocarboxylate dye molecules to TiO 2 in dye-sensitized solar cells (DSSC). Structural analysis reveals(More)
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