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Ricardo Grau-Crespo
Ricardo Grau-Crespo
Associate Professor of Materials Theory, Department of Chemistry, University of Reading, UK.
Verified email at reading.ac.uk - Homepage
Title
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Cited by
Year
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
2822007
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
2762010
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
1882014
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
1592018
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
962009
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
852008
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
842015
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
802012
On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of
MM Branda, NJ Castellani, R Grau-Crespo, NH de Leeuw, NC Hernandez, ...
The Journal of chemical physics 131 (9), 094702, 2009
802009
Density functional theory study of rutile VO2 surfaces
TA Mellan, R Grau-Crespo
The Journal of chemical physics 137 (15), 154706, 2012
782012
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
772017
Electronic and magnetic structure of Fe3S4: GGA+U investigation
AJ Devey, R Grau-Crespo, NH de Leeuw
Physical Review B 79 (19), 195126, 2009
762009
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
722008
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
712015
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
692007
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
672006
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
642016
A theoretical investigation of α-Fe2O3–Cr2O3 solid solutions
S Benny, R Grau-Crespo, NH de Leeuw
Physical Chemistry Chemical Physics 11 (5), 808-815, 2009
592009
A computer simulation study of distribution, structure and acid strength of active sites in H-ZSM-5 catalyst
R Grau-Crespo, AG Peralta, AR Ruiz-Salvador, A Gómez, ...
Physical Chemistry Chemical Physics 2 (24), 5716-5722, 2000
592000
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
582015
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