Ricardo Grau-Crespo
Ricardo Grau-Crespo
Associate Professor of Materials Theory, Department of Chemistry, University of Reading, UK.
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Cited by
Cited by
Symmetry-adapted configurational modelling of fractional site occupancy in solids
R Grau-Crespo, S Hamad, CRA Catlow, NH De Leeuw
Journal of Physics: Condensed Matter 19 (25), 256201, 2007
Vacancy ordering and electronic structure of γ-Fe2O3 (maghemite): a theoretical investigation
R Grau-Crespo, AY Al-Baitai, I Saadoune, NH De Leeuw
Journal of Physics: Condensed Matter 22 (25), 255401, 2010
A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4
D Santos-Carballal, A Roldan, R Grau-Crespo, NH de Leeuw
Physical Chemistry Chemical Physics 16 (39), 21082-21097, 2014
Operando spectroscopy study of the carbon dioxide electro-reduction by iron species on nitrogen-doped carbon
C Genovese, ME Schuster, EK Gibson, D Gianolio, V Posligua, ...
Nature Communications 9 (1), 935, 2018
First-principles study of the inversion thermodynamics and electronic structure of FeM2X4 (thio) spinels (M= Cr, Mn, Co, Ni; X= O, S)
D Santos-Carballal, A Roldan, R Grau-Crespo, NH de Leeuw
Physical Review B 91, 195106, 2015
Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+ U investigation
NC Hernandez, R Grau-Crespo, NH de Leeuw, JF Sanz
Physical Chemistry Chemical Physics 11 (26), 5246-5252, 2009
Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions
A Aziz, AR Ruiz-Salvador, NC Hernández, S Calero, S Hamad, ...
Journal of Materials Chemistry A 5 (23), 11894-11904, 2017
Combined density functional theory and interatomic potential study of the bulk and surface structures and properties of the iron sulfide mackinawite (FeS)
AJ Devey, R Grau-Crespo, NH De Leeuw
The Journal of Physical Chemistry C 112 (29), 10960-10967, 2008
Density functional theory study of rutile VO2 surfaces
TA Mellan, R Grau-Crespo
The Journal of chemical physics 137 (15), 2012
Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct
R Grau-Crespo, H Wang, U Schwingenschlögl
Physical Review B (Rapid Communication) 86 (8), 081101, 2012
Electronic and magnetic structure of Fe3S4: GGA+U investigation
AJ Devey, R Grau-Crespo, NH de Leeuw
Physical Review B 79 (19), 195126, 2009
Linking in-situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen evolving photocatalysts
B Moss, Q Wang, K Butler, R Grau-Crespo, S Selim, A Regoutz, ...
Nature Materials 20, 511-517, 2021
On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2 (111)
MM Branda, NJ Castellani, R Grau-Crespo, NH de Leeuw, NC Hernandez, ...
The Journal of chemical physics 131 (9), 2009
Modelling a linker mix‐and‐match approach for controlling the optical excitation gaps and band alignment of zeolitic imidazolate frameworks
R Grau‐Crespo, A Aziz, AW Collins, R Crespo‐Otero, NC Hernández, ...
Angewandte Chemie 128 (52), 16246-16250, 2016
Simulation of Crystals with Chemical Disorder at Lattice Sites.
R Grau-Crespo, UV Waghmare
Molecular Modeling for the Design of Novel Performance Chemicals and …, 2012
Redox Behavior of the Model Catalyst Pd/CeO2−x/Pt(111)
EL Wilson, R Grau-Crespo, CL Pang, G Cabailh, Q Chen, JA Purton, ...
The Journal of Physical Chemistry C 112 (29), 10918-10922, 2008
Adsorption of organic molecules at the TiO2(110) surface: the effect of van der Waals interactions
MJ Tillotson, P Brett, RA Bennett, R Grau-Crespo
Surface Science 632, 142–153, 2015
Theoretical investigation of the deposition of Cu, Ag, and Au atoms on the ZrO2 (111) surface
R Grau-Crespo, NC Hernandez, JF Sanz, NH de Leeuw
The Journal of Physical Chemistry C 111 (28), 10448-10454, 2007
Electronic structure and magnetic coupling in FeSbO4: A DFT study using hybrid functionals and GGA+U methods
R Grau-Crespo, F Corà, AA Sokol, NH de Leeuw, CRA Catlow
Physical Review B 73 (3), 035116, 2006
Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis
S Hamad, NC Hernandez, A Aziz, AR Ruiz-Salvador, S Calero, ...
Journal of Materials Chemistry A 3, 23458-23465, 2015
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