Dr Ricardo Grau-Crespo


Dr Ricardo Grau-Crespo is a computational materials scientist with an interest in the following topics:

  • Energy materials (for photocatalysis, solar cells, thermoelectrics, thermochromic windows, hydrogen storage).
  • Surface science and heterogeneous catalysis.
  • Simulation methodologies for the investigation of site-disordered solids (including mineral and synthetic solid solutions).

Current Group Members

Mr Luis Antunes - PhD project: Machine learning in computational materials science


Mr Furqan Luqman - PhD project: Modelling metal-organic frameworks.


Ms Shivani Grover - PhD project: Modelling disordered perovskite materials.


Ms Katya Gousseva - PhD project: Experiments (with Dr Kevin Lovelock) and simulations of ionic liquids.


Mr Scott Midgley - PhD project: Computational geochemistry: trace element incorporation in carbonate minerals.


Mr Victor Posligua - PhD project: Porphyrin and carbon nanostructures.


Former Group Members and Visitors

Ms Abiramy Logeswaran (MChem research project 2018-2019).

Mr Uzair Samad (MChem research project 2018-2019).

Mr Habibur Rahman (MChem research project 2018-2019).

Dr Jorge Ontaneda - Modelling oxide surfaces and their interactions (PhD student 2014-2018).

Ms Elena Remesal (Erasmus+ student March-July 2018).

Ms Simmi Trehan (MChem research project 2017-2018).

Ms Dimpy Pandya (MChem research project 2017-2018).

Ms Paulynne Thornstrom (MChem research project 2016-2017).

Dr Alex Aziz - Modelling energy materials (PhD student 2013-2017).

Dr Anjali Singh (visiting PhD student in 2016).

Dr Thomas A. Mellan - Electronic structure and surface behaviour of vanadium dioxide (VO2) and other 3d transition metal oxides (PhD student 2011-2015).

Dr Sharmila Shirodkar (visiting PhD student in 2014).

Recent Collaborators

Prof. Umesh Waghmare - J. Nehru Centre for Advanced Scientific Research (JNCASR), India.

Prof. Tim Fisher - Purdue University, USA.

Prof. Udo Schwingenschlogl - King Abdullah University of Science and Technology (KAUST), Saudi Arabia.

Prof. Perla Wahnon - Universidad Politecnica de Madrid, Spain.

Prof. Francesc Illas - Universitat de Barcelona (UB), Spain.

Prof. Phuti Ngoepe - University of Limpopo, South Africa.

Prof. Javier F. Sanz - Universidad de Sevilla, Spain.

Dr Norge C. Hernandez - Universidad de Sevilla, Spain.

Dr Said Hamad - Universidad Pablo de Olavide, Spain.

Dr Rabdel Ruiz-Salvador - Universidad Pablo de Olavide, Spain.

Prof. Geoff Thornton - University College London, UK.


  • March 2020: Ricardo is excited to be part of a team awarded this GCRF/EPSRC grant, to work on novel thermoelectric materials for applications in rural India, with scientists from @UniRdg_Chem, @UoMMaterials and @JNCASR (Bangalore). Postdoc positions TBA soon!
  • February 2020: Welcoming Dr Eduardo Menendez from Universidad de Chile to collaborate with our research group.
  • 10 December 2019: Ricardo is delighted to be a Co-I in this newly announced EPSRC grant, led by Prof. Angelos Michaelides (UCL) to fund the Materials and Molecular Modelling hub, including a new dedicated HPC facility. The University of Reading is joining as a new partner in the Hub.
  • October 2019: Ricardo will be taking parental leave during the Autumn Term. Back in January 2020!
  • September 2019: Welcoming new PhD student Shivani Grover to the group. She will be modelling site-disordered perovskites.
  • 22 January 2019: Welcoming new PhD student Katya Gousseva to the research group. She will be doing both experiments (with Dr Kevin Lovelock as first supervisor) and simulations (with us) of the interaction of ionic liquids with surfaces.
  • 10 December 2018: Ricardo is attending the Winter School in Molecular Modeling for Energy and the Environment, in Bangalore .
  • 1 October 2018: Welcoming new MChem students to the research group: Abi, Uzair and Habibur (Nasim).
  • 28 September 2018: Victor’s paper about the band structure of porphyrin-base nanostructures, in collaboration with the group of Harry Anderson at Oxford, has been accepted for publication in the Journal of Physical Chemistry C.
  • 18 September 2018: Scott passed his PhD transfer viva: Congratulations!
  • July – August 2018: Ricardo is visiting University College Cork in Ireland, with an HPC-Europa award, to collaborate with Dr Davide Tiana on DFT modelling of mixed MOFs.

    See Google Scholar.
    Click on the images to make them bigger.


    SOD (Site Occupancy Disorder) program

    SOD is a package of programs and tools for modelling site-disordered solids. It works in connection with codes like GULP and VASP for the simulations of systems with periodic boundary conditions.

    SOD first reduces the number of site-occupancy configurations by taking advantage of the crystal symmetry of the lattice. It then creates input files for running GULP, VASP, etc to evaluate the configuration energies. Finally there is a program that takes the results from these calculations and obtain thermodynamic quantities using Boltzmann's statistics.

    Two configurations are equivalent if they are related by a symmetry operation:

    More information about SOD and the methodology involved can be found in the paper:

    and in the papers listed below. The program was written in the Fortran90 language by Ricardo Grau-Crespo (University of Reading) and Said Hamad (Universidad Pablo de Olavide in Seville, Spain).

    Licence and download

    SOD is freely available under the GNU GENERAL PUBLIC LICENSE. You can download SOD from its Github page.

    List of publications using SOD

    You can find a complete list here.


    Department of Chemistry
    University of Reading
    Whiteknights, Reading RG6 6AD
    United Kingdom
    +44 (0)118 378 8789