Dr Ricardo Grau-Crespo - Associate Professor of Materials Theory

Garrote-Marquez, A. , Lodeiro, L. , Suresh, R. , Cruz Hernandez, N. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Menendez-Proupin, E. (2023) Hydrogen bonds in lead halide perovskites: insights from ab initio molecular dynamics. Journal of Physical Chemistry C , 127 (32). pp. 15901-15910. ISSN: 1932-7447 | doi: https://dx.doi.org/10.1021/acs.jpcc.3c02376
Plata, J. , Blancas, E. , Marquez, A. , Posligua, V. , Fdez Sanz, J. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2023) Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuring. Journal of Materials Chemistry A ISSN: 0959-9428 | doi: https://dx.doi.org/10.1039/D3TA02055J
Plata, J. ORCID: 0000-0002-0859-0450 , Blancas, E. ORCID: 0000-0002-9453-389X , Márquez, A. ORCID: 0000-0001-6699-064X , Posligua, V. ORCID: 0000-0003-3375-3706 , Fdez Sanz, J. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2023) Harnessing the unusually strong improvement of thermoelectric performance of AgInTe<sub>2</sub> with nanostructuring. Journal of Materials Chemistry A pp 0. ISSN: 2050-7496 | doi: https://dx.doi.org/10.1039/d3ta02055j
Grover, S. , Burger, S. , Butler, K. , Hemmer, K. , Vervoorts, P. , Kieslich, G. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2023) Tuning the mechanical properties of dicyanamide-based molecular perovskites. CrystEngComm , 25 (23). pp. 3439-3444. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/D3CE00009E
Antunes, L. , Butler, K. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2023) Predicting thermoelectric transport properties from composition with attention-based deep learning. Machine Learning: Science and Technology , 4 (1). ISSN: 2632-2153 | doi: https://dx.doi.org/10.1088/2632-2153/acc4a9
Fotopoulos, V. ORCID: 0000-0001-6054-6652 , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Shluger, A. (2023) Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu. Physical Chemistry Chemical Physics , 25 (13). pp. 9168-9175. ISSN: 1463-9084 | doi: https://dx.doi.org/10.1039/d3cp00085k

Gousseva, E. , Midgley, S. , Seymour, J. , Seidel, R. ORCID: 0000-0003-2613-4106 , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Lovelock, K. ORCID: 0000-0003-1431-269X (2022) Understanding X-ray photoelectron spectra of ionic liquids: experiments and simulations of 1-butyl-3-methylimidazolium thiocyanate. Journal of Physical Chemistry B , 126 (49). pp. 10500-10509. ISSN: 1520-6106 | doi: https://dx.doi.org/10.1021/acs.jpcb.2c06372
Sanchez-Palencia, P. , Hamad, S. , Palacios, P. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Butler, K. (2022) Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning. Digital Discovery , 1 (5). pp. 665-678. ISSN: 2635-098X | doi: https://dx.doi.org/10.1039/D2DD00038E
Grover, S. , Butler, K. , Waghmare, U. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2022) Co-substituted BiFeO3: electronic, ferroelectric, and thermodynamic properties from first principles. Advanced Theory and Simulations ISSN: 2513-0390 | doi: https://dx.doi.org/10.1002/adts.202200673
Tippireddy, S. , azough, F. , Vikram, V. , Bhui, A. , Chater, P. , Kepaptsoglou, D. , Ramasse, Q. , Freer, R. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Biswas, K. , Vaqueiro, P. ORCID: 0000-0001-7545-6262 , Powell, A. (2022) Local structural distortions and reduced thermal conductivity in Ge-Substituted Chalcopyrite. Journal of Materials Chemistry A , 10 (44). pp. 23874-23885. ISSN: 0959-9428 | doi: https://dx.doi.org/10.1039/D2TA06443J
Carrillo-Berdugo, I. , Sampalo-Guzmán, J. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Zorrilla, D. , Navas, J. (2022) Interface chemistry effects in nanofluids: Experimental and computational study of oil-based nanofluids with gold nanoplates. Journal of Molecular Liquids , 362 ISSN: 0167-7322 | doi: https://dx.doi.org/10.1016/j.molliq.2022.119762
Antunes, L. , Vikram, V. , Plata, J. , Powell, A. , Butler, K. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2022) Machine learning approaches for accelerating the discovery of thermoelectric materials. In: An, Y. , (eds.) Machine Learning in Materials Informatics: Methods and Applications. American Chemical Society , Washington, DC. pp. 1-32. ISBN: 9780841297630 | doi: https://dx.doi.org/10.1021/bk-2022-1416.ch001
Tippireddy, S. , Azough, F. , Vikram, V. , Towers Tompkins, F. , Bhui, A. , Freer, R. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Biswas, K. , Vaqueiro, P. ORCID: 0000-0001-7545-6262 , Powell, A. (2022) Tin-substituted chalcopyrite: an n-type sulfide with enhanced thermoelectric performance. Chemistry of Materials , 34 (13). pp. 5860-5873. ISSN: 1520-5002 | doi: https://dx.doi.org/10.1021/acs.chemmater.2c00637
Menendez-Proupin, E. , Grover, S. , Montero-Alejo, A. , Midgley, S. , Butler, K. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2022) Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study. Journal of Materials Chemistry A , 10 (17). pp. 9592-9603. ISSN: 0959-9428 | doi: https://dx.doi.org/10.1039/D1TA10860C
Midgley, S. , Fleitmann, D. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2022) Bromate incorporation in calcite and aragonite. Geochimica Et Cosmochimica Acta , 324 pp. 17-25. ISSN: 0016-7037 | doi: https://dx.doi.org/10.1016/j.gca.2022.02.028
Plata, J. , Posligua, V. , Marquez, A. , Sanz, J. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2022) Charting the lattice thermal conductivities of I-III-VI2 chalcopyrite semiconductors. Chemistry of Materials , 34 (6). pp. 2833-2841. ISSN: 1520-5002 | doi: https://dx.doi.org/10.1021/acs.chemmater.2c00336
Antunes, L. ORCID: 0000-0002-4867-5635 , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Butler, K. ORCID: 0000-0001-5432-5597 (2022) Distributed representations of atoms and materials for machine learning. npj Computational Materials , 8 (1). pp 0. ISSN: 2057-3960 | doi: https://dx.doi.org/10.1038/s41524-022-00729-3

Nisbet, A. , Fabrizi, F. , Vecchini, S. , Stewart, M. , Cain, M. , Hase, T. , Finkel, P. , Grover, S. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Collins, S. (2021) Intrinsic and extrinsic nature of the giant piezoelectric effect in the initial poling of PMN-PT. Physical Review Materials , 5 (12). ISSN: 2475-9953 | doi: https://dx.doi.org/10.1103/PhysRevMaterials.5.L120601
Midgley, S. , Di Tommaso, D. ORCID: 0000-0002-4485-4468 , Fleitmann, D. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2021) Sulfate and molybdate incorporation at the calcite–water interface: insights from ab initio molecular dynamics. ACS Earth and Space Chemistry , 5 (8). pp. 2066-2073. ISSN: 2472-3452 | doi: https://dx.doi.org/10.1021/acsearthspacechem.1c00131
Burger, S. , Grover, S. , Butler, K. , Bostrom, H. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Kieslich, G. (2021) Tilt and shift polymorphism in molecular perovskites. Materials Horizons , 2021 (9). pp. 2444-2450. ISSN: 2051-6355 | doi: https://dx.doi.org/10.1039/D1MH00578B
Posligua, V. , Pandya, D. , Aziz, A. , Rivera, M. , Crespo-Otero, R. , Hamad, S. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2021) Engineering the electronic and optical properties of 2D porphyrin paddlewheel metal-organic frameworks. Journal of Physics: Energy , 3 (3). ISSN: 2515-7655 | doi: https://dx.doi.org/10.1088/2515-7655/abeab4
Midgley, S. , Hamad, S. , Butler, K. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 (2021) Bandgap engineering in the configurational space of solid solutions via machine learning: (Mg,Zn)O case study. Journal of Physical Chemistry Letters , 12 (21). pp. 5163-5168. ISSN: 1948-7185 | doi: https://dx.doi.org/10.1021/acs.jpclett.1c01031
Tanner, A. , Wen, B. , Ontaneda, J. , Zhang, Y. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Fielding, H. , Selloni, A. , Thornton, G. (2021) Polaron-adsorbate coupling at the TiO2(110)-carboxylate interface. Journal of Physical Chemistry Letters , 12 (14). pp. 3571-3576. ISSN: 1948-7185 | doi: https://dx.doi.org/10.1021/acs.jpclett.1c00678
Carrillo-Berdugo, I. , Estelle, P. , Sani, E. , Mercatelli, L. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Zorrilla, D. , Navas, J. (2021) Optical and transport properties of metal-oil nanofluids for thermal solar industry: experimental characterization, performance assessment and molecular dynamics insights. ACS Sustainable Chemistry & Engineering , 9 (11). pp. 4194-4205. ISSN: 2168-0485 | doi: https://dx.doi.org/10.1021/acssuschemeng.1c00053
Carrillo-Berdugo, I. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Zorrilla, D. , Navas, J. (2021) Interfacial molecular layering enhances specific heat of nanofluids: evidence from molecular dynamics. Journal of Molecular Liquids , 325 ISSN: 0167-7322 | doi: https://dx.doi.org/10.1016/j.molliq.2020.115217
Moss, B. , Wang, Q. , Butler, K. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Selim, S. , Regoutz, A. , Hisatomi, T. , Godin, R. , Payne, D. , Katizas, A. , Domen, K. , Steir, L. , Durrant, J. (2021) Linking in-situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen evolving photocatalysts. Nature Materials , 20 pp. 511-517. ISSN: 1476-1122 | doi: https://dx.doi.org/10.1038/s41563-020-00868-2

Knappert, M. , Jin, T. , Midgley, S. , Wu, G. , Scherman, O. , Grau-Crespo, R. ORCID: 0000-0001-8845-1719 , Colquhoun, H. (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://dx.doi.org/10.1039/d0sc03730c
Midgley, S. , Taylor, J. , Fleitmann, D. , Grau-Crespo, R. (2020) Molybdenum and sulfur incorporation as oxyanion substitutional impurities in calcium carbonate minerals: a computational investigation. Chemical Geology , 553 ISSN: 0009-2541 | doi: https://dx.doi.org/10.1016/j.chemgeo.2020.119796
Quevedo, W. , Ontaneda, J. , Large, A. , Seymour, J. , Bennett, R. , Grau-Crespo, R. , 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://dx.doi.org/10.1021/acs.langmuir.0c01175
Posligua, V. , Bustamante, J. , Zambrano, C. , Harris, P. , 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://dx.doi.org/10.1039/c9ra09913a
MartÍnez-Merino, P. , Midgley, S. , MartÍn, E. , EstellÍ, P. , Alcántara, R. , Sánchez-Coronilla, A. , Grau-Crespo, R. , 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://dx.doi.org/10.1021/acsami.9b18868

Knappert, M. , Jin, T. , Midgley, S. , Wu, G. , Scherman, O. , Grau-Crespo, R. , Colquhoun, H. (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://dx.doi.org/10.1039/c9py01460h
Moran, R. , McKay, D. , Tornstrom, P. , Aziz, A. , Fernandez, A. , Grau-Crespo, R. , Ashbrook, S. (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://dx.doi.org/10.1021/jacs.9b09036
Mangelis, P. , Aziz, A. , da Silva, I. , Grau-Crespo, R. , Vaqueiro, P. , Powell, A. (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://dx.doi.org/10.1039/C9CP03630J
Mellan, T. , Aziz, A. , Xia, Y. , Grau-Crespo, R. , Duff, A. (2019) Electron and phonon interactions and transport in the ultrahigh-temperature ceramic ZrC. Physical Review B , 99 ISSN: 2469-4489 | doi: https://dx.doi.org/10.1103/PhysRevB.99.094310
Ontaneda, J. , Vines, F. , Illas, F. , 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://dx.doi.org/10.1039/C8CP07880G
Mellan, T. , Wang, H. , Schwingenschlögl, U. , Grau-Crespo, R. (2019) Origin of the transition entropy in vanadium dioxide. Physical Review B , 99 (6). ISSN: 1098-0121 | doi: https://dx.doi.org/10.1103/PhysRevB.99.064113
Shenoy, J. , Hart, J. , Grau-Crespo, R. , Allan, N. , Cazorla, C. (2019) Mixing thermodynamics and photocatalytic properties of GaP-ZnS solid solutions. Advanced Theory and Simulations , 2 (3). ISSN: 2513-0390 | doi: https://dx.doi.org/10.1002/adts.201800146

Posligua, V. , Aziz, A. , Haver, R. , Peeks, M. , Anderson, H. , 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://dx.doi.org/10.1021/acs.jpcc.8b08131
Arce-Molina, J. , Grau-Crespo, R. , Lewis, D. , Ruiz-Salvador, A. (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://dx.doi.org/10.1039/C8CP01369A
Ontaneda, J. , Singh, A. , Waghmare, U. , 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). ISSN: 1361-648X | doi: https://dx.doi.org/10.1088/1361-648X/aab883
Shaw, J. , Vaiyapuri, R. , Parker, M. , Murray, C. , Lim, K. , Pan, C. , Knappert, M. , Cardin, C. , Greenland, B. , Grau-Crespo, R. , Colquhoun, H. (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://dx.doi.org/10.1039/C8SC00830B
Genovese, C. , Schuster, M. , Gibson, E. , Gianolio, D. , Posligua, V. , Grau-Crespo, R. , Cibin, G. , Wells, P. , Garai, D. , Solokha, V. , Krick Calderon, S. , Velasco-Velez, J. , Ampelli, C. , Perathoner, S. , Held, G. , Centi, G. , Arrigo, R. (2018) Operando spectroscopy study of the carbon dioxide electro-reduction by iron species on nitrogen-doped carbon. Nature Communications , 9 (1). ISSN: 2041-1723 | doi: https://dx.doi.org/10.1038/s41467-018-03138-7
Tsaousis, P. , Ontaneda, J. , Bignardi, L. , Bennett, R. , Grau-Crespo, R. , 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://dx.doi.org/10.1021/acs.jpcc.8b00204

González-López, J. , Cockcroft, J. , Fernández-González, Á. , Jimenez, A. , 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://dx.doi.org/10.1107/S2052520617007983
Aziz, A. , Ruiz-Salvador, A. , Hernandez, N. , Calero, S. , Hamad, S. , 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://dx.doi.org/10.1039/C7TA01278K
Licea, Y. , Grau-Crespo, R. , Palacio, L. , Faro Jr, A. (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://dx.doi.org/10.1016/j.cattod.2016.11.031

Ontaneda, J. , Nicklin, R. , Cornish, A. , Roldan, A. , Grau-Crespo, R. , 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://dx.doi.org/10.1021/acs.jpcc.6b10023
Grau-Crespo, R. , Aziz, A. , Collins, A. , Crespo-Otero, R. , Hernández, N. , Rodriguez-Albelo, L. , Ruiz-Salvador, A. , Calero, S. , 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://dx.doi.org/10.1002/anie.201609439
Aziz, A. , Mangelis, P. , Vaqueiro, P. , Powell, A. , 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://dx.doi.org/10.1103/PhysRevB.94.165131
Gutierrez-Sevillano, J. , Calero, S. , Hamad, S. , Grau-Crespo, R. , Rey, F. , Valencia, S. , Palomino, M. , Balestra, S. , Ruiz-Salvador, A. (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://dx.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. , 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://dx.doi.org/10.1021/acs.jpcc.6b00186

Hamad, S. , Hernandez, N. , Aziz, A. , Ruiz-Salvador, A. , Calero, S. , 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://dx.doi.org/10.1039/C5TA06982C
Ontaneda, J. , Bennett, R. , 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://dx.doi.org/10.1021/acs.jpcc.5b06070
Mellan, T. , Cora, F. , Grau-Crespo, R. , Ismail-Beigi, S. (2015) The importance of anisotropic Coulomb interaction in LaMnO3. Physical Review B , 92 (8). ISSN: 1098-0121 | doi: https://dx.doi.org/10.1103/PhysRevB.92.085151
Corps, J. , Vaqueiro, P. , Aziz, A. , Grau-Crespo, R. , Kockelmann, W. , Jumas, J. , Powell, A. (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://dx.doi.org/10.1021/acs.chemmater.5b00801
Shirodkar, S. , Waghmare, U. , Fisher, T. , 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://dx.doi.org/10.1039/C5CP01680K
Santos-Carballal, D. , Roldan, A. , Grau-Crespo, R. , de Leeuw, N. (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). ISSN: 1550-235X | doi: https://dx.doi.org/10.1103/PhysRevB.91.195106
Tillotson, M. , Brett, P. , Bennett, R. , 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://dx.doi.org/10.1016/j.susc.2014.09.017

Gonzalez-Lopez, J. , Ruiz-Hernandez, S. , Fernandez-Gonzalez, Á. , Jimenez, A. , de Leeuw, N. , 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://dx.doi.org/10.1016/j.gca.2014.07.026
Santos-Carballal, D. , Roldan, A. , Grau-Crespo, R. , de Leeuw, N. (2014) A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4. Physical Chemistry Chemical Physics , 16 ISSN: 1463-9076 | doi: https://dx.doi.org/10.1039/c4cp00529e
Wang, H. , Mellan, T. , Grau-Crespo, R. , 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://dx.doi.org/10.1016/j.cplett.2014.05.070

Ruiz-Salvadora, A. , Grau-Crespo, R. , Gray, A. , Lewis, D. (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://dx.doi.org/10.1016/j.jssc.2012.10.022
Mellan, T. , Maenetja, K. , Ngoepe, P. , Woodley, S. , Catlow, C. , 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://dx.doi.org/10.1039/c3ta13559d
Azuma, K. , Dover, C. , Grinter, D. , 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). pp. 5126-5131. ISSN: 1932-7447 | doi: https://dx.doi.org/10.1021/jp3119549

Grau-Crespo, R. , Wang, H. , Schwingenschlögl, U. (2012) Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct. Physical Review B , 86 (8). ISSN: 1098-0121 | doi: https://dx.doi.org/10.1103/PhysRevB.86.081101
Mellan, T. and Grau-Crespo, R. (2012) Density functional theory study of rutile VO2 surfaces. The Journal of Chemical Physics , 137 (15). ISSN: 0021-9606 | doi: https://dx.doi.org/10.1063/1.4758319
Haider, S. , Grau-Crespo, R. , Devey, A. , de Leeuw, N. (2012) Cation distribution and mixing thermodynamics in Fe/Ni thiospinels. Geochimica Et Cosmochimica Acta , 88 pp. 275-282. ISSN: 0016-7037 | doi: https://dx.doi.org/10.1016/j.gca.2012.04.007
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 (6). pp. 957-963. ISSN: 2155-5435 | doi: https://dx.doi.org/10.1021/cs2006263
Ruiz-Hernandez, S. , Grau-Crespo, R. , Almora-Barrios, N. , Wolthers, M. , Ruiz-Salvador, A. , Fernandez, N. , de Leeuw, N. (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://dx.doi.org/10.1002/chem.201200966
Seminovsk, Y. , Palacio, P. , Wahnon, P. , Grau-Crespo, R. (2012) Band gap control via tuning of inversion degree in CdIn2S4 spinel. Applied Physics Letters , 100 ISSN: 1077-3118 | doi: https://dx.doi.org/10.1063/1.3692780

Grau-Crespo, R. , de Leeuw, N. , Hamad, S. , Waghmare, U. (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://dx.doi.org/10.1098/rspa.2010.0512
Habgood, M. , Grau-Crespo, R. , Price, S. (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://dx.doi.org/10.1039/c1cp20249a

Smith, K. , Fisher, T. , Waghmare, U. , Grau-Crespo, R. (2010) Dopant-vacancy binding effects in Li-doped magnesium hydride. Physical Review B , 82 (13). ISSN: 1098-0121 | doi: https://dx.doi.org/10.1103/PhysRevB.82.134109

Hernandez, N. , Grau-Crespo, R. , de Leeuw, N. , Sanz, J. (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://dx.doi.org/10.1039/b820373c
Branda, M. , Castellani, N. , Grau-Crespo, R. , de Leeuw, N. , Hernandez, N. , Sanz, J. , Neyman, K. , 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). ISSN: 0021-9606 | doi: https://dx.doi.org/10.1063/1.3216102

Benny, S. , Grau-Crespo, R. , de Leeuw, N. (2008) A theoretical investigation of a-Fe2O3–Cr2O3 solid solutions. Physical Chemistry Chemical Physics , 11 (5). pp. 808-815. ISSN: 1463-9076 | doi: https://dx.doi.org/10.1039/b815907f
Wilson, E. , Grau-Crespo, R. , Pang, C. , Cabailh, G. , Chen, Q. , Purton, J. , Catlow, C. , Brown, W. , de Leeuw, N. , 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://dx.doi.org/10.1021/jp8004103

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

Ricardo Grau-Crespo

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Ricardo Grau-Crespo

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