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Aziz, A. G., Mangelis, P., Vaqueiro, P. ORCID: https://orcid.org/0000-0001-7545-6262, Powell, A. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2016) Electron and phonon transport in shandite-structured Ni3Sn2S2. Physical Review B, 94 (16). pp. 2469-9950. ISSN 1098-0121 doi: https://doi.org/10.1103/PhysRevB.94.165131

Gutierrez-Sevillano, J. J., Calero, S., Hamad, S., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, 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: https://doi.org/10.1002/chem.201600983

Hussain, H., Torrelles, X., Cabailh, G., Rajput, P., Lindsay, R., Bikondoa, O., Tillotson, M., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, 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: https://doi.org/10.1021/acs.jpcc.6b00186

Hamad, S., Hernandez, N. C., Aziz, A., Ruiz-Salvador, A. R., Calero, S. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (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: https://doi.org/10.1039/C5TA06982C

Ontaneda, J., Bennett, R. ORCID: https://orcid.org/0000-0001-6266-3510 and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (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: https://doi.org/10.1021/acs.jpcc.5b06070

Mellan, T. A., Cora, F., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 and Ismail-Beigi, S. (2015) The importance of anisotropic Coulomb interaction in LaMnO3. Physical Review B, 92 (8). 085151. ISSN 1098-0121 doi: https://doi.org/10.1103/PhysRevB.92.085151

Corps, J., Vaqueiro, P. ORCID: https://orcid.org/0000-0001-7545-6262, Aziz, A., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, Kockelmann, W., Jumas, J.-C. and Powell, A. V. (2015) The interplay of metal-atom ordering, Fermi leveltuning and thermoelectric properties in cobalt shandites Co3M2S2 (M = Sn, In). Chemistry of Materials, 27 (11). pp. 3946-3956. ISSN 1520-5002 doi: https://doi.org/10.1021/acs.chemmater.5b00801

Santos-Carballal, D., Roldan, A., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 and de Leeuw, N.H. (2015) First-principles study of the inversion thermodynamics and electronic structure of FeM2X4 (thio)spinels (M = Cr, Mn, Co, Ni; X = O, S). Physical Review B, 91 (19). 195106. ISSN 1550-235X doi: https://doi.org/10.1103/PhysRevB.91.195106

Shirodkar, S. N., Waghmare, U. V., Fisher, T. S. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2015) Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation. Physical Chemistry Chemical Physics, 17 (20). pp. 13547-13552. ISSN 1463-9076 doi: https://doi.org/10.1039/C5CP01680K

Tillotson, M., Brett, P., Bennett, R. A. ORCID: https://orcid.org/0000-0001-6266-3510 and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2015) Adsorption of organic molecules at the TiO2(110) surface: the effect of van der Waals interactions. Surface Science, 632 (142). pp. 142-153. ISSN 0039-6028 doi: https://doi.org/10.1016/j.susc.2014.09.017

Gonzalez-Lopez, J., Ruiz-Hernandez, S. E., Fernandez-Gonzalez, Á., Jimenez, A., de Leeuw, N. H. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2014) Cobalt incorporation in calcite: Thermochemistry of (Ca,Co)CO3 solid solutions from density functional theory simulations. Geochimica Et Cosmochimica Acta, 142. pp. 205-216. ISSN 0016-7037 doi: https://doi.org/10.1016/j.gca.2014.07.026

Wang, H., Mellan, T. A., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 and Schwingenschlögl, U. (2014) Spin polarization, orbital occupation and band gap opening in vanadium dioxide: the effect of screened Hartree–Fock exchange. Chemical Physics Letters, 608. pp. 126-129. ISSN 0009-2614 doi: https://doi.org/10.1016/j.cplett.2014.05.070

Santos-Carballal, D., Roldan, A., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 and de Leeuw, N. H. (2014) A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4. Physical Chemistry Chemical Physics, 16. 21082. ISSN 1463-9076 doi: https://doi.org/10.1039/c4cp00529e

Mellan, T. A., Maenetja, K. P., Ngoepe, P. E., Woodley, S. M., Catlow, C.R. A. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2013) Lithium and oxygen adsorption at the b-MnO2 (110) surface. Journal of Materials Chemistry A, 1 (47). pp. 14879-14887. ISSN 0959-9428 doi: https://doi.org/10.1039/c3ta13559d

Azuma, K., Dover, C., Grinter, D. C., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, Almora-Barrios, N., Thornton, G., Oda, T. and Tanaka, S. (2013) Scanning tunneling microscopy and molecular dynamics study of the Li2TiO3(001) surface. Journal of Physical Chemistry C, 117 (10). pp. 5126-5131. ISSN 1932-7447 doi: https://doi.org/10.1021/jp3119549

Ruiz-Salvadora, A.R., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, Gray, A. E. and Lewis, D. W. (2013) Aluminium distribution in ZSM-5 revisited: the role of Al-Al interactions. Journal of Solid State Chemistry, 198. pp. 330-336. ISSN 0022-4596 doi: https://doi.org/10.1016/j.jssc.2012.10.022

Mellan, T.A. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2012) Density functional theory study of rutile VO2 surfaces. The Journal of Chemical Physics, 137 (15). 154706. ISSN 0021-9606 doi: https://doi.org/10.1063/1.4758319

Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, Wang, H. and Schwingenschlögl, U. (2012) Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct. Physical Review B, 86 (8). 081101(R). ISSN 1098-0121 doi: https://doi.org/10.1103/PhysRevB.86.081101

Haider, S., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, Devey, A. J. and de Leeuw, N. H. (2012) Cation distribution and mixing thermodynamics in Fe/Ni thiospinels. Geochimica Et Cosmochimica Acta, 88. pp. 275-282. ISSN 0016-7037 doi: https://doi.org/10.1016/j.gca.2012.04.007

Ruiz-Hernandez, S. E., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, Almora-Barrios, N., Wolthers, M., Ruiz-Salvador, A. R., Fernandez, N. and de Leeuw, N. H. (2012) Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study. Chemistry- A European Journal, 18 (32). pp. 9828-9833. ISSN 1521-3765 doi: https://doi.org/10.1002/chem.201200966

Kilmartin, J., Sarip, R., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, Di Tommaso, D., Hogarth, G., Prestipino, C. and Sankar, G. (2012) Following the creation of active gold nanocatalysts from phosphine-stabilized molecular clusters. ACS Catalysis, 2 (6). pp. 957-963. ISSN 2155-5435 doi: https://doi.org/10.1021/cs2006263

Seminovsk, Y., Palacio, P., Wahnon, P. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2012) Band gap control via tuning of inversion degree in CdIn2S4 spinel. Applied Physics Letters, 100. 102112. ISSN 1077-3118 doi: https://doi.org/10.1063/1.3692780

Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, de Leeuw, N. H., Hamad, S. and Waghmare, U. V. (2011) Phase separation and surface segregation in ceria-zirconia solid solutions. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 467 (2131). pp. 1925-1938. ISSN 1364-5021 doi: https://doi.org/10.1098/rspa.2010.0512

Habgood, M., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 and Price, S.L. (2011) Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model. Physical Chemistry Chemical Physics, 13 (20). pp. 9590-9600. ISSN 1463-9076 doi: https://doi.org/10.1039/c1cp20249a

Smith, K. C., Fisher, T. S., Waghmare, U. V. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2010) Dopant-vacancy binding effects in Li-doped magnesium hydride. Physical Review B, 82 (13). 134109. ISSN 1098-0121 doi: https://doi.org/10.1103/PhysRevB.82.134109

Branda, M. M., Castellani, N. J., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, de Leeuw, N. H., Hernandez, N. C., Sanz, J. F., Neyman, K. M. and Illas, F. (2009) On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111). The Journal of Chemical Physics, 131 (9). 094702. ISSN 0021-9606 doi: https://doi.org/10.1063/1.3216102

Hernandez, N. C., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, de Leeuw, N. H. and Sanz, J. F. (2009) Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigation. Physical Chemistry Chemical Physics, 11 (26). pp. 5246-5252. ISSN 1463-9076 doi: https://doi.org/10.1039/b820373c

Benny, S., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 and de Leeuw, N. H. (2008) A theoretical investigation of a-Fe2O3–Cr2O3 solid solutions. Physical Chemistry Chemical Physics, 11 (5). pp. 808-815. ISSN 1463-9076 doi: https://doi.org/10.1039/b815907f

Wilson, E. L., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, Pang, C. L., Cabailh, G., Chen, Q., Purton, J. A., Catlow, C. R. A., Brown, W. A., de Leeuw, N. H. and Thornton, G. (2008) Redox behavior of the model catalyst Pd/CeO2-x/Pt(111). Journal of Physical Chemistry C, 112 (29). pp. 10918-10922. ISSN 1932-7447 doi: https://doi.org/10.1021/jp8004103

Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, De Leeuw, N. H. and Catlow, C. R. A. (2003) Cation distribution and magnetic ordering in FeSbO4. Journal of Materials Chemistry, 13 (12). pp. 2848-2850. ISSN 0959-9428 doi: https://doi.org/10.1039/b309796j

Book or Report Section

Antunes, L. M., Vikram, V., Plata, J. J., Powell, A. V., Butler, K. T. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2022) Machine learning approaches for accelerating the discovery of thermoelectric materials. In: An, Y. (ed.) Machine Learning in Materials Informatics: Methods and Applications. American Chemical Society, Washington, DC, pp. 1-32. ISBN 9780841297630 doi: https://doi.org/10.1021/bk-2022-1416.ch001