Grau-Crespo, Ricardo - University of Reading

研究领域

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.

近期论文

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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