| 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 | 282 | 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 | 276 | 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 | 188 | 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 | 159 | 2018 |
| 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 | 96 | 2009 |
| 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 | 85 | 2008 |
| 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 | 84 | 2015 |
| 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 | 80 | 2012 |
| 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 | 80 | 2009 |
| Density functional theory study of rutile VO2 surfaces TA Mellan, R Grau-Crespo The Journal of chemical physics 137 (15), 154706, 2012 | 78 | 2012 |
| 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 | 77 | 2017 |
| Electronic and magnetic structure of Fe3S4: GGA+U investigation AJ Devey, R Grau-Crespo, NH de Leeuw Physical Review B 79 (19), 195126, 2009 | 76 | 2009 |
| 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 | 72 | 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 | 71 | 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 | 69 | 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 | 67 | 2006 |
| 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 | 64 | 2016 |
| 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 | 59 | 2009 |
| 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 | 59 | 2000 |
| 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 | 58 | 2015 |
NH de LeeuwProfessor of Computational Chemistry, University of Leeds, UK; Utrecht University, The NetherlandsVerified email at leeds.ac.uk
