Dr. Ricardo Grau-Crespo - Publications

    2014

    • Santos-Carballal, D., Roldan, A., Grau-Crespo, R., 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 doi:10.1039/c4cp00529e.

    2013

    • Almora-Barrios, N., Grau-Crespo, R., de Leeuw, N. H. (2013). A Computational Study of Magnesium Incorporation in the Bulk and Surfaces of Hydroxyapatite. LANGMUIR 29(19), 5851-5856 doi:10.1021/la400422d. Author URL
    • Azuma, K., Dover, C., Grinter, D. C., Grau-Crespo, R., Almora-Barrios, N., Thornton, G., Oda, T., Tanaka, S. (2013). Scanning Tunneling Microscopy and Molecular Dynamics Study of the Li2TiO3(001) Surface. JOURNAL OF PHYSICAL CHEMISTRY C 117(10), 5126-5131 doi:10.1021/jp3119549. Author URL
    • Ruiz-Salvador, A. R., Grau-Crespo, R., Gray, A. E., Lewis, D. W. (2013). Aluminium distribution in ZSM-5 revisited: The role of Al-Al interactions. Journal of Solid State Chemistry 198, 330 - 336-330 - 336, 0 doi:10.1016/j.jssc.2012.10.022. Publisher URL

    2012

    • Grau-Crespo, R., Waghmare, U. V. (2012). Simulation of crystals with chemical disorder at lattice sites. In Rai, B. (Ed.). Molecular Modeling for the Design of Novel Performance Chemicals and Materials ( pp.299-322). CRC Press. Publisher URL
    • Grau-Crespo, R., Wang, H., Schwingenschlögl, U. (2012). Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO_{2} phases is not correct. Phys. Rev. B 86, 081101-081101 doi:10.1103/PhysRevB.86.081101. Publisher URL
    • Haider, S., Grau-Crespo, R., Devey, A. J., de Leeuw, N. H. (2012). Cation distribution and mixing thermodynamics in Fe/Ni thiospinels. GEOCHIMICA ET COSMOCHIMICA ACTA 88, 275-282 doi:10.1016/j.gca.2012.04.007. Publisher URL
    • Kilmartin, J., Sarip, R., Grau-Crespo, R., Di Tommaso, D., Hogarth, G., Prestipino, C., Sankar, G. (2012). Following the Creation of Active Gold Nanocatalysts from Phosphine-Stabilized Molecular Clusters. ACS Catalysis 2, 957-963 doi:10.1021/cs2006263. Publisher URL
    • Maniopoulou, A., Davidson, E. R. M., Grau-Crespo, R., Walsh, A., Bush, I. J., Catlow, C. R. A., Woodley, S. M. (2012). Introducing k-point parallelism into VASP. Computer Physics Communications
    • Mellan, T. A., Grau-Crespo, R. (2012). Density functional theory study of rutile VO2 surfaces. The Journal of Chemical Physics 137, 154706-154706, 15 doi:10.1063/1.4758319. Publisher URL
    • Ruiz-Hernandez, S. E., Grau-Crespo, R., Almora-Barrios, N., Wolthers, M., Ruiz-Salvador, A. R., Fernandez, N., de Leeuw, N. H. (2012). Mg/Ca Partitioning Between Aqueous Solution and Aragonite Mineral: A Molecular Dynamics Study. Chemistry – A European Journal 18, 9828-9833 doi:10.1002/chem.201200966. Author URL
    • Seminovski, Y., Palacios, P., Wahnon, P., Grau-Crespo, R. (2012). Band gap control via tuning of inversion degree in CdIn2S4 spinel. APPLIED PHYSICS LETTERS 100(10), ARTN 102112 doi:10.1063/1.3692780. Author URL

    2011

    • Grau-Crespo, R., de Leeuw, N. H., Hamad, S., Waghmare, U. V. (2011). Phase separation and surface segregation in ceria-zirconia solid solutions. P ROY SOC A-MATH PHY 467(2131), 1925-1938 doi:10.1098/rspa.2010.0512.
    • Grau-Crespo, R., Schwingenschlogl, U. (2011). The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2. J PHYS-CONDENS MAT 23(33), 334216 doi:10.1088/0953-8984/23/33/334216.
    • Habgood, M., Grau-Crespo, R., Price, S. L. (2011). Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model. PHYS CHEM CHEM PHYS 13(20), 9590-9600 doi:10.1039/c1cp20249a.
    • Wang, Q., Grau-Crespo, R., de Leeuw, N. H. (2011). Mixing Thermodynamics of the Calcite-Structured (Mn,Ca)CO3 Solid Solution: A Computer Simulation Study. JOURNAL OF PHYSICAL CHEMISTRY B 115(47), 13854-13861 doi:10.1021/jp200378q. Author URL

    2010

    • Chauke, H. R., Murovhi, P., Ngoepe, P. E., de Leeuw, N. H., Grau-Crespo, R. (2010). Electronic Structure and Redox Properties of the Ti-Doped Zirconia (111) Surface. J PHYS CHEM C 114(36), 15403-15409 doi:10.1021/jp103181q.
    • Grau-Crespo, R., Al-Baitai, A. Y., Saadoune, I., De Leeuw, N. H. (2010). Vacancy ordering and electronic structure of gamma-Fe2O3 (maghemite): a theoretical investigation. J PHYS-CONDENS MAT 22(25), 255401 doi:10.1088/0953-8984/22/25/255401.
    • Ruiz-Hernandez, S. E., Grau-Crespo, R., Ruiz-Salvador, A. R., De Leeuw, N. H. (2010). Thermochemistry of strontium incorporation in aragonite from atomistic simulations. GEOCHIM COSMOCHIM AC 74(4), 1320-1328 doi:10.1016/j.gca.2009.10.049.
    • Smith, K. C., Fisher, T. S., Waghmare, U. V., Grau-Crespo, R. (2010). Dopant-vacancy binding effects in Li-doped magnesium hydride. PHYS REV B 82(13), 134109 doi:10.1103/PhysRevB.82.134109.

    2009

    • Benny, S., Grau-Crespo, R., de Leeuw, N. H. (2009). A theoretical investigation of alpha-Fe2O3-Cr2O3 solid solutions. PHYS CHEM CHEM PHYS 11(5), 808-815 doi:10.1039/b815907f.
    • Branda, M. M., Castellani, N. J., Grau-Crespo, R., de Leeuw, N. H., Hernandez, N. C., Sanz, J. F., Neyman, K. M., 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). J CHEM PHYS 131(9), 094702 doi:10.1063/1.3216102.
    • Devey, A. J., Grau-Crespo, R., de Leeuw, N. H. (2009). DFT plus U study of the iron sulphide mineral greigite (Fe3S4). GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 73 pp.A287-A287). PERGAMON-ELSEVIER SCIENCE LTD.
    • Devey, A. J., Grau-Crespo, R., de Leeuw, N. H. (2009). Electronic and magnetic structure of Fe3S4: GGA+U investigation. PHYS REV B 79(19), 195126 doi:10.1103/PhysRevB.79.195126.
    • Grau-Crespo, R., Hernandez, N. C., Sanz, J. F., de Leeuw, N. H. (2009). PHYS 13-DFT modeling of the interaction of noble metals with ceria and zirconia surfaces. ABSTR PAP AM CHEM S. ( Vol. 237 ). AMER CHEMICAL SOC.
    • Grau-Crespo, R., Hernandez, N. C., Sanz, J. F., de Leeuw, N. H. (2009). Redox properties of gold-substituted zirconia surfaces. J MATER CHEM 19(6), 710-717 doi:10.1039/b812245h.
    • Grau-Crespo, R., Smith, K. C., Fisher, T. S., de Leeuw, N. H., Waghmare, U. V. (2009). Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics. PHYS REV B 80(17), 174117 doi:10.1103/PhysRevB.80.174117.
    • Hernandez, N. C., Grau-Crespo, R., de Leeuw, N. H., Sanz, J. F. (2009). Electronic charge transfer between ceria surfaces and gold adatoms: a GGA plus U investigation. PHYS CHEM CHEM PHYS 11(26), 5246-5252 doi:10.1039/b820373c.
    • Schwingenschlogl, U., Gomez, J. A., Grau-Crespo, R. (2009). Electronic structure and magnetic ordering of the unconventional antiferromagnet Yb3Pt4. EPL-EUROPHYS LETT 88(6), 67001 doi:10.1209/0295-5075/88/67001.

    2008

    • Devey, A. J., Grau-Crespo, R., de Leeuw, N. H. (2008). Combined density functional theory and interatomic potential study of the bulk and surface structures and properties of the iron sulfide mackinawite (FeS). J PHYS CHEM C 112(29), 10960-10967 doi:10.1021/jp8001959.
    • Wilson, E. L., Grau-Crespo, R., Pang, C. L., Cabailh, G., Chen, Q., Purton, J. A., Catlow, C. R. A., Brown, W. A., de Leeuw, N. H., Thornton, G. (2008). Redox behavior of the model catalyst Pd/CeO2-x/Pt(111). The Journal of Physical Chemistry C 112, 10918-10922 doi:10.1021/jp8004103.

    2007

    • Grau-Crespo, R., Catlow, C. R. A., de Leeuw, N. H. (2007). A computer modeling study of redox processes on the FeSbO4 (100) surface. Journal of Catalysis 248(1), 77-88 doi:10.1016/j.jcat.2007.02.015.
    • Grau-Crespo, R., Catlow, C. R. A., de Leeuw, N. H., Neyman, K., Illas, F. (2007). DFT modelling of ZrO2 and CeO2 ultra-thin films supported on Pt and Rh metals. In Science and supercomputing in Europe ( pp.166-170). Publisher URL
    • Grau-Crespo, R., Hamad, S., Catlow, C. R. A., de Leeuw, N. H. (2007). Symmetry-adapted configurational modelling of fractional site occupancy in solids. JOURNAL OF PHYSICS-CONDENSED MATTER 19(25), 256201 doi:10.1088/0953-8984/19/25/256201.
    • Grau-Crespo, R., Hernandez, N. C., Sanz, J. F., de Leeuw, N. H. (2007). Theoretical investigation of the deposition of Cu, Ag, and Au atoms on the ZrO2(111) surface. J PHYS CHEM C 111(28), 10448-10454 doi:10.1021/jp0704057.

    2006

    • Grau-Crespo, R., Cora, F., Sokol, A. A., deLeeuw, N. H., Catlow, C. R. A. (2006). Electronic structure and magnetic coupling in FeSbO4: A DFT study using hybrid functionals and GGA+U methods. Physical Review B 73, 035116- doi:10.1103/PhysRevB.73.035116.
    • Grau-Crespo, R., Moreira, I. P. R., Illas, F., deLeeuw, N. H., Catlow, C. R. A. (2006). The effect of cation coordination on the properties of oxygen vacancies in FeSbO4. Journal of Materials Chemistry 16, 1943-1949 doi:10.1039/b518219k.

    2005

    • Du, Z., de Leeuw, N. H., Grau-Crespo, R., Wilson, P. B., Brodholt, J. P., Calleja, M., Dove, M. T. (2005). A computational study of the the structures and stabilities effect of Li-K solid solutions on of layered silicate materials - an application of the use of Condor pools in molecular simulation. MOL SIMULAT 31(5), 339-347 doi:10.1080/08927020500067013.
    • Grau-Crespo, R., de Moreira, I. P. R., Illas, F., de Leeuw, N. H., Catlow, C. R. A., (2005). The effect of coordination on the properties of oxygen vacancies in FeSbO4. In Science and supercomputing in Europe ( pp.90-101). Publisher URL

    2004

    • Grau-Crespo, R., de Leeuw, N. H., Catlow, C. R. A. (2004). Distribution of cations in FeSbO4: A computer modeling study. Chemistry of Materials 16(10), 1954-1960 Publisher URL

    2003

    • Grau-Crespo, R., de Leeuw, N. H., Catlow, C. R. A. (2003). Cation distribution and magnetic ordering in FeSbO4. Journal of Materials Chemistry 13(12), 2848-2850

    2002

    • Grau-Crespo, R., Acuay, E., Ruiz-Salvador, R. R. (2002). A free energy minimisation study of the monoclinic-orthorhombic transition in MFI zeolite. CHEM COMMUN (21), 2544-2545 doi:10.1039/b208064h.
    • Grau-Crespo, R., Lopez-Cordero, R. (2002). Comment on "Ab initio study of MoS2 and Li adsorbed on the (10(1)over-bar0) face of MoS2" by V. Alexiev, R. Prins and Th. Weber, Phys. Chem. Chem. Phys., 2000, 2, 1815, and "DFT study of MoS2 and hydrogen adsorbed on the (10(1)over-bar-0) face of MoS2" by V. Alexiev, R. Prins and Th. Weber, Phys. Chem. Chem. Phys., 2001, 3, 5326. PHYS CHEM CHEM PHYS 4(16), 4078-4079 doi:10.1039/b201528p.

    2000

    • Grau-Crespo, R., Peralta, A. G., Ruiz-Salvador, A. R., Gomez, A., Lopez-Cordero, R. (2000). A computer simulation study of distribution, structure and acid strength of active sites in H-ZSM-5 catalyst. PHYS CHEM CHEM PHYS 2(24), 5716-5722

    1998

    • Sotolongo-Costa, O., Grau-Crespo, R., Trallero-Herrero, C. (1998). Transition to scaling in size distribution of droplets - Applications to combustion. REV MEX FIS 44(5), 461-465