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Dr. Ricardo Grau-Crespo

Computational & Materials and Inorganic Chemistry

Dr. Ricardo Grau-Crespo

Address: Department of Chemistry, UCL
Phone No: +44 (0)20 3108 5084
Fax No: +44 (0)20 7629 6803
Extension: 55084
Photo of Dr. Ricardo Grau-Crespo


Research areas of interest include:

  • Transition metal oxides and sulphides
  • Metal hydrides
  • Surfaces and catalysis
  • Electronic structure and magnetism
  • Statistical mechanics of defects and solid solutions. 

Summary

Research Profile

Selected Publications

  1. Vacancy ordering and electronic structure of gamma-Fe2O3 (maghemite): a theoretical investigation. R. Grau-Crespo, A. Y. Al-Baitai, I. Saadoune and N. H. De Leeuw. Journal of Physics - Condensed Matter, in press (2010). [ArXiv.org version]
  2. Termochemistry of strontium incorporation in aragonite from atomistic simulations. S. E. Ruiz-Hernandez, R. Grau-Crespo, A. R. Ruiz-Salvador and N. H. de Leeuw. Geochimica et Cosmochimica Acta 74, 1320-1328 (2010).
  3. Electronic Structure and Magnetic Ordering of the Unconventional Antiferromagnet Yb3Pt4. U. Schwingenschlogl, J.A. Gomez and R. Grau-Crespo. EPL (Europhysics Letters) 88, 67001 (2009).
  4. Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics. R. Grau-Crespo, K. C. Smith, T. S. Fisher, N. H. de Leeuw and U. V. Waghmare. Physical Review B 80, 174117 (2009). [ArXiv.org version]
  5. On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111). M. M. Branda, N. J. Castellani, R. Grau-Crespo, N. H. de Leeuw, N. C. Hernandez, J. F. Sanz, K. M. Neyman and F. Illas. Journal of Chemical Physics 131, 094702 (2009).

All Publications