Norge Cruz Hernández
Norge Cruz Hernández
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Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) Ti O 2 surface
CJ Calzado, NC Hernández, JF Sanz
Physical Review B 77 (4), 045118, 2008
1662008
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
1552015
Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3
J Graciani, AM Márquez, JJ Plata, Y Ortega, NC Hernández, A Meyer, ...
Journal of chemical theory and computation 7 (1), 56-65, 2011
1082011
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
1072010
Experimental and theoretical study of the electronic properties of Cu-doped anatase TiO 2
J Navas, A Sánchez-Coronilla, T Aguilar, NC Hernández, M Desireé, ...
Physical Chemistry Chemical Physics 16 (8), 3835-3845, 2014
872014
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
782009
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
772005
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
672009
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
662006
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
662002
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
612007
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
532002
Mechanism of Cu Deposition on the α− A l 2 O 3 (0001) Surface
JF Sanz, NC Hernández
Physical review letters 94 (1), 016104, 2005
402005
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
362015
Density Functional Theory Study of Co, Rh, and Ir Atoms Deposited on the α-Al2O3(0001) Surface
NC Hernández, A Marquez, JF Sanz, JRB Gomes, F Illas
The Journal of Physical Chemistry B 108 (40), 15671-15678, 2004
352004
First Principles Study of Cu Atoms Deposited on the α-Al2O3(0001) Surface
NC Hernandez, JF Sanz
The Journal of Physical Chemistry B 106 (44), 11495-11500, 2002
352002
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
342011
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
332017
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
322016
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
322015
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