Number of items: 53.
Article
Moss, B., Wang, Q., Butler, K. T., Grau-Crespo, R.
ORCID: https://orcid.org/0000-0001-8845-1719, Selim, S., Regoutz, A., Hisatomi, T., Godin, R., Payne, D. J., Katizas, A. G., Domen, K., Steir, L. and Durrant, J. R.
(2020)
Linking in-situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen evolving photocatalysts.
Nature Materials.
NM19124170B.
ISSN 1476-1122
(In Press)
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
Knappert, M., Jin, T., Midgley, S. D., Wu, G., Scherman, O., Grau-Crespo, R.
ORCID: https://orcid.org/0000-0001-8845-1719 and Colquhoun, H. M.
(2020)
Single-site binding of pyrene to poly(ester-imide)s incorporating long spacer-units: Prediction of NMR resonance-patterns from a fractal model.
Chemical Science, 11 (44).
pp. 12165-12177.
ISSN 1478-6524
doi: https://doi.org/10.1039/d0sc03730c
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
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