- idUS
- Listar por autor
Listar por autor "Cruz Hernández, Norge"
Mostrando ítems 1-20 de 20
-
Artículo
Ab initio group model potentials including electron correlation effects
Cruz Hernández, Norge; Fernández Sanz, Javier (AIP Publishing, 2000-10)A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole ...
-
Tesis Doctoral
Adsorción de metales sobre óxidos y nitruros metálicos
Cruz Hernández, Norge (2001)La deposición de metales sobre soportes inertes constituye uno de los métodos más eficaces para preparar nuevos materiales ...
-
Patente
Biomateriales compuestos para impresión 3D de dispositivos médicos
González Santos, Ramón; Cruz Hernández, Norge; Rodríguez Delgado, Antonio (Oficina Española de Patentes y Marcas , 2018-06-27)La presente invención tiene por objeto la obtención de biomateriales compuestos nanoestructurados y bioactivos para impresión ...
-
Artículo
Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
Sánchez de Armas, María Rocío; Cruz Hernández, Norge; Jiménez Calzado, Carmen (Royal Society of Chemistry, 2019)The molecular magnets Cu(hfac)2LR based on copper(II) and pyrazolyl-substituted nitronyl nitroxide radicals LR exhibit ...
-
Artículo
Draft Genome of the Marine Gammaproteobacterium Halomonas titanicae
Sánchez-Porro Álvarez, Cristina; Ruiz de la Haba, Rafael; Cruz Hernández, Norge; González Aranda, Juan Miguel; Reyes Guirao, Cristina; Navarro Sampedro, Laura; Carballo Álvarez, Modesto José; Ventosa Ucero, Antonio (2013) -
Artículo
Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface
Jiménez Calzado, Carmen; Cruz Hernández, Norge; Fernández Sanz, Javier (American Physical Society, 2008)We present a study concerning the effect of the on site d-d Coulomb interaction energy U on the band-gap states of ...
-
Artículo
Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF]2[CuCl4]
Jiménez Calzado, Carmen; Rodríguez García, Bárbara; Galán Mascarós, José Ramón; Cruz Hernández, Norge (American Chemical Society, 2018)The magnetic behavior and electric properties of the hybrid radical salt [BEDT-TTF]2[CuCl4] have been revisited through ...
-
Artículo
Electronic structure of porphyrin-based metal– organic frameworks and their suitability for solar fuel production photocatalysis
Hamad, Said; Cruz Hernández, Norge; Aziz, Alex; Ruíz-Salvador, Ángel Rabdel; Calero, Sofía; Grau-Crespo, Ricardo (Royal Society of Chemistry, 2015)Metal–organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal ...
-
Artículo
Hybrid Perovskite, CH3NH3PbI3, for Solar Applications: An Experimental and Theoretical Analysis of Substitution in A and B Sites
Sánchez Coronilla, Antonio; Navas Pineda, Francisco Javier; Gallardo Bernal, Juan Jesús; Martín Fernández, Elisa Isabel; Santos Martínez, Desirée de los; Cruz Hernández, Norge; Alcántara Puerto, Rodrigo; Hidalgo Toledo, José; Fernández Lorenzo, Concha (Hindawi, 2017)The effect of the incorporation of into the CH3 sites of the tetragonal perovskite CH3NH3PbI3 is analysed. Also, how it ...
-
Artículo
Hydrogen Bonds in Lead Halide Perovskites: Insights from Ab Initio Molecular Dynamics
Garrote-Márquez, A.; Lodeiro, Lucas; Suresh, Rahul; Cruz Hernández, Norge; Grau-Crespo, Ricardo; Menéndez-Proupin, Eduardo (American Chemical Society, 2023-08)Hydrogen bonds (HBs) play an important role in the rotational dynamics of organic cations in hybrid organic/inorganic ...
-
Artículo
Interaction of Pd with α-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
Gomes, José R. B.; Illas, Francesc; Cruz Hernández, Norge; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (American Physical Society, 2002)The Pd/α-Al2O3(0001) interface at low Pd coverage has been studied by a variety of theoretical methods and models at this ...
-
Artículo
Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
Cruz Hernández, Norge; Fernández Sanz, Javier (AIP Publishing, 2005-12)Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical ...
-
Artículo
Mechanism of Cu deposition on the α−Al2O3 (0001) surface
Fernández Sanz, Javier; Cruz Hernández, Norge (American Physical Society, 2005-01-14)The growth mechanism of the Cu/α−Al2O3 (0001) interface is studied by first-principles molecular-dynamics simulations as ...
-
Artículo
Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks
Grau-Crespo, Ricardo; Aziz, Alex; Collins, Angus W.; Crespo-Otero, Rachel; Cruz Hernández, Norge; Rodríguez-Albelo, Luisa Marleny; Ruiz-Salvador, A. Rabdel; Calero, Sofía; Hamad, Said (Wiley, 2016)Tuning the electronic structure of metal–organic frameworks is the key to extending their functionality to the photocatalytic ...
-
Artículo
On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)
Branda, María Marta; Castellani, Norberto J.; Grau-Crespo, Ricardo; Leeuw, Nora H. de; Cruz Hernández, Norge; Fernández Sanz, Javier; Neyman, Konstantin M.; Illas, Francesc (AIP Publishing, 2009-09)The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated ...
-
Artículo
Proposal for a modified Møller-Plesset perturbation theory
Cabo, Alejandro; Claro, Francisco; Menéndez-Proupin, Eduardo; Cruz Hernández, Norge; Fernández Sanz, Javier (American Physical Society, 2006)A modified version of the Møller-Plesset approach for obtaining the correlation energy associated with a Hartree-Fock ...
-
Artículo
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
Navas, Javier; Sánchez Coronilla, Antonio; Gallardo, Juan Jesús; Martín Fernández, Elisa Isabel; Cruz Hernández, Norge; Alcántara, Rodrigo; Fernández Lorenzo, Concha; Martín Calleja, Joaquín (Royal Society of Chemistry, 2015)This paper presents the synthesis of organic–inorganic hybrid perovskite CH3NH3Pb1−xCdxI3. The effect of incorporating ...
-
Artículo
Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer
Delgado, Alain; Moreno Casares, Pablo A.; Reis, Roberto dos; Zini, Modjtaba Shokrian; Campos, Roberto; Cruz Hernández, Norge; Voigt, Arne-Christian; Lowe, Angus; Jahangiri, Soran; Martin-Delgado, M. A.; Mueller, Jonathan E.; Arrazola, Juan Miguel (American Physical Society, 2022-09)There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster ...
-
Artículo
Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
Gomes, José R. B.; Illas, Francesc; Cruz Hernández, Norge; Fernández Sanz, Javier; Wander, A.; Harrison, Nicholas M. (AIP Publishing, 2002-01)The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model ...
-
Artículo
The constrained space orbital variation analysis for periodic ab initio calculations
Cruz Hernández, Norge; Zicovich-Wilson, Claudio Marcelo; Fernández Sanz, Javier (AIP Publishing, 2006-05)The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in ...