Article

Midgley, S. D., Taylor, J. O., Fleitmann, D. and Grau-Crespo, R. (2020) Molybdenum and sulfur incorporation as oxyanion substitutional impurities in calcium carbonate minerals: a computational investigation. Chemical Geology, 553. 119796. ISSN 0009-2541 doi: https://doi.org/10.1016/j.chemgeo.2020.119796

Quevedo, W., Ontaneda, J., Large, A., Seymour, J. M., Bennett, R. A., Grau-Crespo, R. and Held, G. (2020) Adsorption of aspartic acid on Ni{100}: a combined experimental and theoretical study. Langmuir, 36 (32). pp. 9399-9411. ISSN 0743-7463 doi: https://doi.org/10.1021/acs.langmuir.0c01175

MartÍnez-Merino, P., Midgley, S. D., MartÍn, E. I., EstellÍ, P., Alcántara, R., Sánchez-Coronilla, A., Grau-Crespo, R. and Navas, J. (2020) Novel WS2-based nanofluids for concentrating solar power: performance characterization and molecular-level insights. ACS Applied Materials & Interfaces, 12 (5). pp. 5793-5804. ISSN 1944-8244 doi: https://doi.org/10.1021/acsami.9b18868

Posligua, V., Bustamante, J., Zambrano, C. H., Harris, P. J. F. and Grau-Crespo, R. (2020) The closed-edge structure of graphite and the effect of electrostatic charging. RSC Advances, 10 (13). pp. 7994-8001. ISSN 2046-2069 doi: https://doi.org/10.1039/c9ra09913a

Moran, R. F., McKay, D., Tornstrom, P. C., Aziz, A., Fernandez, A., Grau-Crespo, R. and Ashbrook, S. E. (2019) Ensemble-based modelling of the NMR spectra of solid solutions: cation disorder in Y2(Sn,Ti)2O7. Journal of the American Chemical Society, 141 (44). pp. 17838-17846. ISSN 1520-5126 doi: https://doi.org/10.1021/jacs.9b09036

Shenoy, J., Hart, J. N., Grau-Crespo, R., Allan, N. L. and Cazorla, C. (2019) Mixing thermodynamics and photocatalytic properties of GaP-ZnS solid solutions. Advanced Theory and Simulations, 2 (3). 1800146. ISSN 2513-0390 doi: https://doi.org/10.1002/adts.201800146

Mellan, T. A., Wang, H., Schwingenschlögl, U. and Grau-Crespo, R. (2019) Origin of the transition entropy in vanadium dioxide. Physical Review B, 99 (6). 064113. ISSN 1098-0121 doi: https://doi.org/10.1103/PhysRevB.99.064113

Ontaneda, J., Vines, F., Illas, F. and Grau-Crespo, R. (2019) Double-well potential energy surface in the interaction between h-BN and Ni(111). Physical Chemistry Chemical Physics, 21. pp. 10888-10894. ISSN 1463-9076 doi: https://doi.org/10.1039/C8CP07880G

Mellan, T. A., Aziz, A., Xia, Y., Grau-Crespo, R. and Duff, A. I. (2019) Electron and phonon interactions and transport in the ultrahigh-temperature ceramic ZrC. Physical Review B, 99. 094310. ISSN 2469-4489 doi: https://doi.org/10.1103/PhysRevB.99.094310

Knappert, M., Jin, T., Midgley, S. D., Wu, G., Scherman, O. A., Grau-Crespo, R. and Colquhoun, H. M. (2019) Supramolecular complexation between chain-folding poly(ester-imide)s and polycyclic aromatics: a fractal-based pattern of NMR ring-current shielding. Polymer Chemistry, 48. pp. 6641-6650. ISSN 1759-9954 doi: https://doi.org/10.1039/c9py01460h

Mangelis, P., Aziz, A., da Silva, I., Grau-Crespo, R., Vaqueiro, P. and Powell, A. V. (2019) Understanding the origin of disorder in kesterite-type chalcogenides A2ZnBQ4 (A = Cu, Ag; B = Sn, Ge; Q = S, Se): the influence of inter-layer interactions. Physical Chemistry Chemical Physics, 21 (35). pp. 19311-19317. ISSN 1463-9076 doi: https://doi.org/10.1039/C9CP03630J

Shaw, J. S., Vaiyapuri, R., Parker, M. P., Murray, C. A., Lim, K. J. C., Pan, C., Knappert, M., Cardin, C. J., Greenland, B. W., Grau-Crespo, R. and Colquhoun, H. M. (2018) Elements of fractal geometry in the 1H NMR spectrum of a copolymer intercalation-complex: identification of the underlying Cantor set. Chemical Science, 9 (17). pp. 4052-4061. ISSN 1478-6524 doi: https://doi.org/10.1039/C8SC00830B

Posligua, V., Aziz, A., Haver, R., Peeks, M. D., Anderson, H. L. and Grau-Crespo, R. (2018) Band structures of periodic porphyrin nanostructures. Journal of Physical Chemistry C, 122 (41). pp. 23790-23798. ISSN 1932-7447 doi: https://doi.org/10.1021/acs.jpcc.8b08131

Genovese, C., Schuster, M. E., Gibson, E. K., Gianolio, D., Posligua, V., Grau-Crespo, R., Cibin, G., Wells, P. P., Garai, D., Solokha, V., Krick Calderon, S., Velasco-Velez, J. J., Ampelli, C., Perathoner, S., Held, G., Centi, G. and Arrigo, R. (2018) Operando spectroscopy study of the carbon dioxide electro-reduction by iron species on nitrogen-doped carbon. Nature Communications, 9 (1). 935. ISSN 2041-1723 doi: https://doi.org/10.1038/s41467-018-03138-7

Ontaneda, J., Singh, A., Waghmare, U. V. and Grau-Crespo, R. (2018) Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis. Journal of Physics: Condensed Matter, 30 (18). 185701. ISSN 1361-648X doi: https://doi.org/10.1088/1361-648X/aab883

Arce-Molina, J., Grau-Crespo, R., Lewis, D. W. and Ruiz-Salvador, A. R. (2018) Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9. Physical Chemistry Chemical Physics, 20 (26). pp. 18047-18055. ISSN 1463-9076 doi: https://doi.org/10.1039/C8CP01369A

Tsaousis, P., Ontaneda, J., Bignardi, L., Bennett, R. A., Grau-Crespo, R. and Held, G. (2018) A combined experimental and theoretical study of methyl acetoacetate adsorption on Ni{100}. The Journal of Physical Chemistry C, 122 (11). pp. 6186-6194. ISSN 1932-7447 doi: https://doi.org/10.1021/acs.jpcc.8b00204

González-López, J., Cockcroft, J. K., Fernández-González, Á., Jimenez, A. and Grau-Crespo, R. (2017) Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation. Acta Crystallographica Section B Structural Science, 73 (5). pp. 868-873. ISSN 0108-7681 doi: https://doi.org/10.1107/S2052520617007983

Licea, Y. E., Grau-Crespo, R., Palacio, L. A. and Faro Jr, A. C. (2017) 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, 292. pp. 84-96. ISSN 0920-5861 doi: https://doi.org/10.1016/j.cattod.2016.11.031

Aziz, A., Ruiz-Salvador, A. R., Hernandez, N. C., Calero, S., Hamad, S. and Grau-Crespo, R. (2017) Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions. Journal of Materials Chemistry A, 5 (23). pp. 11894-11904. ISSN 0959-9428 doi: https://doi.org/10.1039/C7TA01278K

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, 55 (52). pp. 16012-16016. ISSN 1433-7851 doi: https://doi.org/10.1002/anie.201609439

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: https://doi.org/10.1021/acs.jpcc.6b10023

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: https://doi.org/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: https://doi.org/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: 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. (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. 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: https://doi.org/10.1021/acs.jpcc.5b06070

Mellan, T. A., Cora, F., Grau-Crespo, R. 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., Aziz, A., Grau-Crespo, R., 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. 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. (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. and Grau-Crespo, R. (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. (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. 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. 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. (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., 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., 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. (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., 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., 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., 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., 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. (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., 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. 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. (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., 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., 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. 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., 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