Ricardo Grau-Crespo

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+44 (0) 118 378 8789
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Associate Professor
- Associate Professor of Materials Theory
- Research Division Lead for Chemical Sciences
Office
223Building location
ChemistryAreas of interest
Dr Grau-Crespo's research is in the area of computational materials science. He uses a range of computer simulation techniques (density functional theory, interatomic potentials, molecular dynamics, Monte Carlo) to investigate the behaviour of interesting materials, in particular those with energy applications.Research centres and groups
Dr Grau-Crespo is part of the Materials and Interfaces for the Future research group.Learn more about our research groups
Websites/blogs
Visit Dr Ricardo Grau-Crespo's Materials Theory Group website.Selected publications
View Dr Grau-Crespo's publications on CentAUR.Publications
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Grover, S.
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Burger, S.
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Butler, K.
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Hemmer, K.
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Vervoorts, P.
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Kieslich, G.
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Grau-Crespo, R.
ORCID: 0000-0001-8845-1719 (2023) Tuning the mechanical properties of dicyanamide-based molecular perovskites. CrystEngComm ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/D3CE00009E
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Antunes, L.
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Butler, K.
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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
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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
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Gousseva, E.
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Midgley, S.
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Seymour, J.
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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
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Sanchez-Palencia, P.
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Hamad, S.
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Palacios, P.
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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
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Grover, S.
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Butler, K.
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Waghmare, U.
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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
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Tippireddy, S.
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azough, F.
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Vikram, V.
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Bhui, A.
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Chater, P.
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Kepaptsoglou, D.
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Ramasse, Q.
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Freer, R.
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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
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Carrillo-Berdugo, I.
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Sampalo-Guzmán, J.
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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
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Antunes, L.
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Vikram, V.
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Plata, J.
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Powell, A.
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Butler, K.
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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
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Tippireddy, S.
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Azough, F.
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Vikram, V.
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Towers Tompkins, F.
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Bhui, A.
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Freer, R.
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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
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Menendez-Proupin, E.
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Grover, S.
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Montero-Alejo, A.
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Midgley, S.
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Butler, K.
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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
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Midgley, S.
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Fleitmann, D.
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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
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Plata, J.
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Posligua, V.
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Marquez, A.
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Sanz, J.
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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
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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
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Nisbet, A.
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Fabrizi, F.
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Vecchini, S.
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Stewart, M.
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Cain, M.
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Hase, T.
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Finkel, P.
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Grover, S.
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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
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Midgley, S.
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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 ISSN: 2472-3452 | doi: https://dx.doi.org/10.1021/acsearthspacechem.1c00131
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Burger, S.
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Grover, S.
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Butler, K.
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Bostrom, H.
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Grau-Crespo, R.
ORCID: 0000-0001-8845-1719 , Kieslich, G. (2021) Tilt and shift polymorphism in molecular perovskites. Materials Horizons ISSN: 2051-6355 | doi: https://dx.doi.org/10.1039/D1MH00578B
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Posligua, V.
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Pandya, D.
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Aziz, A.
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Rivera, M.
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Crespo-Otero, R.
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Hamad, S.
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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
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Midgley, S.
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Hamad, S.
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Butler, K.
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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
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Tanner, A.
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Wen, B.
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Ontaneda, J.
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Zhang, Y.
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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
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Carrillo-Berdugo, I.
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Estelle, P.
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Sani, E.
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Mercatelli, L.
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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
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Carrillo-Berdugo, I.
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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
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Moss, B.
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Wang, Q.
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Butler, K.
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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
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Knappert, M.
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Jin, T.
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Midgley, S.
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Wu, G.
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Scherman, O.
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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
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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