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Norge Cruz Hernández
Norge Cruz Hernández
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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
2462015
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
2012008
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
1552011
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
1412014
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
1292010
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
1172017
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
1022009
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
812009
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
802005
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
792015
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
772016
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
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
702002
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
682006
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
592002
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
502022
Mechanism of Cu Deposition on the (0001) Surface
JF Sanz, NC Hernández
Physical review letters 94 (1), 016104, 2005
442005
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
432015
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
422011
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
412002
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