| New insights into organic–inorganic hybrid perovskite CH 3 NH 3 PbI 3 nanoparticles. An experimental and theoretical study of doping in Pb 2+ sites with Sn 2+, Sr 2+, Cd 2+ and … J Navas, A Sánchez-Coronilla, JJ Gallardo, NC Hernández, JC Piñero, ... Nanoscale 7 (14), 6216-6229, 2015 | 246 | 2015 |
| Effect of on-site Coulomb repulsion term on the band-gap states of the reduced rutile (110) surface CJ Calzado, NC Hernández, JF Sanz Physical Review B—Condensed Matter and Materials Physics 77 (4), 045118, 2008 | 199 | 2008 |
| Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3 J Graciani, AM Marquez, JJ Plata, Y Ortega, NC Hernandez, A Meyer, ... Journal of chemical theory and computation 7 (1), 56-65, 2011 | 155 | 2011 |
| Experimental and theoretical study of the electronic properties of Cu-doped anatase TiO 2 J Navas, A Sánchez-Coronilla, T Aguilar, NC Hernández, ... Physical Chemistry Chemical Physics 16 (8), 3835-3845, 2014 | 140 | 2014 |
| Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO2 (111) Surface MM Branda, NC Hernández, JF Sanz, F Illas The Journal of Physical Chemistry C 114 (4), 1934-1941, 2010 | 129 | 2010 |
| 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 | 114 | 2017 |
| 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 | 102 | 2009 |
| 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 | 81 | 2009 |
| Cu, Ag and Au atoms deposited on the α-Al2O3 (0 0 0 1) surface: a comparative density functional study NC Hernández, J Graciani, A Márquez, JF Sanz Surface science 575 (1-2), 189-196, 2005 | 80 | 2005 |
| 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 | 77 | 2016 |
| 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 (46), 23458-23465, 2015 | 77 | 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 | 75 | 2007 |
| Interaction of Pd with A case study of modeling the metal-oxide interface on complex substrates JRB Gomes, F Illas, NC Hernández, A Márquez, JF Sanz Physical Review B 65 (12), 125414, 2002 | 70 | 2002 |
| Unravelling the origin of the high-catalytic activity of supported Au: A density-functional theory-based interpretation NC Hernández, JF Sanz, JA Rodriguez Journal of the American Chemical Society 128 (49), 15600-15601, 2006 | 68 | 2006 |
| Surface model and exchange-correlation functional effects on the description of JRB Gomes, F Illas, NC Hernández, JF Sanz, A Wander, NM Harrison The Journal of chemical physics 116 (4), 1684-1691, 2002 | 59 | 2002 |
| Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer A Delgado, PAM Casares, R Dos Reis, MS Zini, R Campos, ... Physical Review A 106 (3), 032428, 2022 | 48 | 2022 |
| Mechanism of Cu Deposition on the (0001) Surface JF Sanz, NC Hernández Physical review letters 94 (1), 016104, 2005 | 44 | 2005 |
| Revealing the role of Pb 2+ in the stability of organic–inorganic hybrid perovskite CH 3 NH 3 Pb 1− x Cd x I 3: an experimental and theoretical study J Navas, A Sánchez-Coronilla, JJ Gallardo, EI Martín, NC Hernández, ... Physical Chemistry Chemical Physics 17 (37), 23886-23896, 2015 | 43 | 2015 |
| Nitrogen/gold codoping of the TiO 2 (101) anatase surface. A theoretical study based on DFT calculations Y Ortega, NC Hernandez, E Menendez-Proupin, J Graciani, JF Sanz Physical Chemistry Chemical Physics 13 (23), 11340-11350, 2011 | 42 | 2011 |
| First Principles Study of Cu Atoms Deposited on the α-Al2O3(0001) Surface NC Hernández, JF Sanz The Journal of Physical Chemistry B 106 (44), 11495-11500, 2002 | 41 | 2002 |