Követés
Ricardo Grau-Crespo
Ricardo Grau-Crespo
Department of Chemistry, University of Reading, UK.
E-mail megerősítve itt: reading.ac.uk - Kezdőlap
Cím
Hivatkozott rá
Hivatkozott rá
Év
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
3672007
Vacancy ordering and electronic structure ofγ-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
3232010
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
2322018
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
2322014
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
1222017
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
1192015
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
1162021
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
972009
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
972008
Density functional theory study of rutile VO2 surfaces
TA Mellan, R Grau-Crespo
The Journal of chemical physics 137 (15), 2012
942012
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
892012
Electronic and magnetic structure of Fe3S4: GGA+U investigation
AJ Devey, R Grau-Crespo, NH de Leeuw
Physical Review B 79 (19), 195126, 2009
882009
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
832016
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
802015
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
802015
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
802009
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
78*2012
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
752007
Phase separation and surface segregation in ceria–zirconia solid solutions
R Grau-Crespo, NH de Leeuw, S Hamad, UV Waghmare
Proceedings of the Royal Society A: Mathematical, Physical and Engineering …, 2011
732011
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
732008
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