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
251 2015 Effect of on-site Coulomb repulsion term CJ Calzado, NC Hernández, JF Sanz
Physical Review B—Condensed Matter and Materials Physics 77 (4), 045118, 2008
202 2008 Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2 O3 J Graciani, AM Marquez, JJ Plata, Y Ortega, NC Hernandez, A Meyer, ...
Journal of chemical theory and computation 7 (1), 56-65, 2011
157 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
146 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
131 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
123 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 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
82 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
82 2015 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
81 2005 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 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 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
61 2022 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 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
45 2015 Mechanism of Cu Deposition on the JF Sanz, NC Hernández
Physical review letters 94 (1), 016104, 2005
44 2005 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-Al2 O3 (0001) Surface NC Hernández, JF Sanz
The Journal of Physical Chemistry B 106 (44), 11495-11500, 2002
41 2002