Dr Grau-Crespo's research is in the area of computational materials science. He uses a range of computer simulation techniques (density functional theory, interatomic potentials, molecular dynamics, Monte Carlo) to investigate the behaviour of interesting materials, in particular those with energy applications.

Ontaneda, J., Nicklin, R. E. J., Cornish, A., Roldan, A., Grau-Crespo, R. and Held, G. (2016) Adsorption of methyl acetoacetate at Ni{111}: experiment and theory. Journal of Physical Chemistry C, 120 (48). pp. 27490-27499. ISSN 1932-7455 doi: 10.1021/acs.jpcc.6b10023 Grau-Crespo, R., Aziz, A., Collins, A. W., Crespo-Otero, R., Hernández, N. C., Rodriguez-Albelo, L. M., Ruiz-Salvador, A. R., Calero, S. and Hamad, S. (2016) Modelling a linker mix-and-match approach for controlling the optical excitation gaps and band alignment of zeolitic imidazolate frameworks. Angewandte Chemie International Edition. ISSN 1433-7851 doi: 10.1002/anie.201609439 Licea, Y. E., Grau-Crespo, R., Palacio, L. A. and Faro Jr, A. C. (2016) Unsupported trimetallic Ni(Co)-Mo-W sulphide catalysts prepared from mixed oxides: characterisation and catalytic tests for simultaneous tetralin HDA and dibenzothiophene HDS reactions. Catalysis Today. ISSN 0920-5861 doi: 10.1016/j.cattod.2016.11.031 (In Press) Aziz, A. G., Mangelis, P., Vaqueiro, P., Powell, A. and Grau-Crespo, R. (2016) Electron and phonon transport in shandite-structured Ni3Sn2S2. Physical Review B, 94 (16). pp. 2469-9950. ISSN 1098-0121 doi: 10.1103/PhysRevB.94.165131 Gutierrez-Sevillano, J. J. , Calero, S., Hamad, S., Grau-Crespo, R., Rey, F., Valencia, S., Palomino, M., Balestra, S. R. G. and Ruiz-Salvador, A. R. (2016) Critical role of dynamic flexibility in ge-containing zeolites: impact on diffusion. Chemistry- A European Journal, 22 (29). pp. 10036-10043. ISSN 1521-3765 doi: 10.1002/chem.201600983 Hussain, H., Torrelles, X., Cabailh, G., Rajput, P., Lindsay, R., Bikondoa, O., Tillotson, M., Grau-Crespo, R., Zegenhagen, J. and Thornton, G. (2016) Quantitative structure of an acetate dye molecule analogue at the TiO2- acetic acid interface. Journal of Physical Chemistry C, 120 (14). pp. 7586-7590. ISSN 1932-7447 doi: 10.1021/acs.jpcc.6b00186 Hamad, S., Hernandez, N. C., Aziz, A., Ruiz-Salvador, A. R., Calero, S. and Grau-Crespo, R. (2015) Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis. Journal of Materials Chemistry A, 3 (46). pp. 23458-23465. ISSN 0959-9428 doi: 10.1039/C5TA06982C Ontaneda, J., Bennett, R. and Grau-Crespo, R. (2015) Electronic structure of Pd multi-layers on Re(0001): the role of charge transfer. Journal of Physical Chemistry C, 119 (41). pp. 23436-23444. ISSN 1932-7447 doi: 10.1021/acs.jpcc.5b06070