Author profile: Cruz Hernández, Norge
Institutional data
| Name | Cruz Hernández, Norge |
| Department | Física Aplicada I |
| Knowledge area | Física Aplicada |
| Professional category | Profesor Titular de Universidad |
| Request | |
 |
|
Statistics
-
No. publications
21
-
No. visits
1783
-
No. downloads
2318
| Publications |
|---|
Article
 Hydrogen Bonds in Lead Halide Perovskites: Insights from Ab Initio Molecular Dynamics
(American Chemical Society, 2023)
Hydrogen bonds (HBs) play an important role in the rotational dynamics of organic cations in hybrid organic/inorganic ... |
Article
Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer
(American Physical Society, 2022)
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster ... |
Article
 Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
(Royal Society of Chemistry, 2019)
The molecular magnets Cu(hfac)2LR based on copper(II) and pyrazolyl-substituted nitronyl nitroxide radicals LR exhibit ... |
Patent
Biomateriales compuestos para impresión 3D de dispositivos médicos
(Oficina Española de Patentes y Marcas , 2018)
La presente invención tiene por objeto la obtención de biomateriales compuestos nanoestructurados y bioactivos para impresión ... |
Article
Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF]2[CuCl4]
(American Chemical Society, 2018)
The magnetic behavior and electric properties of the hybrid radical salt [BEDT-TTF]2[CuCl4] have been revisited through ... |
Article
Hybrid Perovskite, CH3NH3PbI3, for Solar Applications: An Experimental and Theoretical Analysis of Substitution in A and B Sites
(Hindawi, 2017)
The effect of the incorporation of into the CH3 sites of the tetragonal perovskite CH3NH3PbI3 is analysed. Also, how it ... |
Article
Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: Band gap tuning: Via iron substitutions
(Royal Society of Chemistry, 2017)
Photocatalysts based on metal-organic frameworks (MOFs) are very promising due to a combination of high tuneability and ... |
Article
Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks
(Wiley, 2016)
Tuning the electronic structure of metal–organic frameworks is the key to extending their functionality to the photocatalytic ... |
Article
Electronic structure of porphyrin-based metal– organic frameworks and their suitability for solar fuel production photocatalysis
(Royal Society of Chemistry, 2015)
Metal–organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres ... |
Article
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
(Royal Society of Chemistry, 2015)
This paper presents the synthesis of organic–inorganic hybrid perovskite CH3NH3Pb1−xCdxI3. The effect of incorporating ... |
| Article |
Article
On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)
(AIP Publishing, 2009)
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated ... |
Article
Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface
(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 ... |
Article
The constrained space orbital variation analysis for periodic ab initio calculations
(AIP Publishing, 2006)
The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in ... |
Article
Proposal for a modified Møller-Plesset perturbation theory
(American Physical Society, 2006)
A modified version of the Møller-Plesset approach for obtaining the correlation energy associated with a Hartree-Fock ... |
Article
Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
(AIP Publishing, 2005)
Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical ... |
Article
Mechanism of Cu deposition on the α−Al2O3 (0001) surface
(American Physical Society, 2005)
The growth mechanism of the Cu/α−Al2O3 (0001) interface is studied by first-principles molecular-dynamics simulations as ... |
Article
Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
(AIP Publishing, 2002)
The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model ... |
Article
Interaction of Pd with α-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
(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 ... |
PhD Thesis
Adsorción de metales sobre óxidos y nitruros metálicos
(2001)
La deposición de metales sobre soportes inertes constituye uno de los métodos más eficaces para preparar nuevos materiales ... |
Article
Ab initio group model potentials including electron correlation effects
(AIP Publishing, 2000)
A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole ... |