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Ver Investigador - - Prisma - Unidad de Bibliometría

Norge Cruz Hernández

Profesor Titular de Universidad
norge@us.es
Área de conocimiento: Física Aplicada
Departamento: Física Aplicada I
Grupo: Simulación y Aplicación de Materiales - FQM-401 (Universidad de Sevilla)
Prog. doctorado: INSTALACIONES Y SISTEMAS PARA LA INDUSTRIA

Investiga en

Palabras clave
Líneas de investigación
Resumen
Tipo Año Título Fuente
Artículo2024 Structural and electronic properties of Li-adsorbed single and bilayer porphyrin sheets as an electrode material for energy storage devices - a DFT analysis. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2023 Hydrogen Bonds in Lead Halide Perovskites: Insights from Ab Initio Molecular Dynamics JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2023 Least action description of dynamic pairing correlations in the fission of curium and californium isotopes based on the Gogny energy density functional PHYSICAL REVIEW C
Artículo2023 Nucleation of zeolitic imidazolate frameworks: from molecules to nanoparticles NANOSCALE
Capítulo2022 Leucaena leucocephala as biomass material for the removal of heavy metals and metalloids Biomass-Derived Materials for Environmental Applications
Artículo2022 Quadrupole-octupole collectivity in the Xe, Ba, Ce and Nd isotopic chains described with mean field and beyond approaches JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS
Artículo2022 Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer PHYSICAL REVIEW A
Artículo2021 Evolution of octupole deformation and collectivity in neutron-rich lanthanides PHYSICAL REVIEW C
Ponencia2021 Proposal for a negative capacitance vacuum field effect transistors with sub-60mV/dec subthreshold swing 2021 34th International Vacuum Nanoelectronics Conference, IVNC 2021
Artículo2020 A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: application to natrolite, chabazite and clinoptilolite MICROPOROUS AND MESOPOROUS MATERIALS
Artículo2019 Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations INORGANIC CHEMISTRY FRONTIERS
Artículo2018 Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF](2)[CuCl4] INORGANIC CHEMISTRY
Artículo2018 Insight of diversified reactivity and theoretical study of mixed-phase titanium dioxide for the photoactivation of small molecules CHEMISTRYSELECT
Artículo2018 Light-induced spin transitions in copper-nitroxide-based switchable molecular magnets: insights from periodic dft plus u calculations CHEMISTRY-A EUROPEAN JOURNAL
Artículo2017 Charge state of vacancy defects in Eu-doped GaN PHYSICAL REVIEW B
Artículo2017 Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions JOURNAL OF MATERIALS CHEMISTRY A
Nota2016 Frontispiece: modelling a linker mix-and-match approach for controlling the optical excitation gaps and band alignment of zeolitic imidazolate frameworks ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Artículo2016 Modelling a linker mix-and-match approach for controlling the optical excitation gaps and band alignment of zeolitic imidazolate frameworks ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Artículo2015 A study of overheating of thermostatically controlled TiO2 thin films by using raman spectroscopy CHEMPHYSCHEM
Artículo2015 Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis JOURNAL OF MATERIALS CHEMISTRY A
Artículo2015 New insights into organic-inorganic hybrid perovskite CH3NH3PbI3 nanoparticles. An experimental and theoretical study of doping in Pb2+ sites with Sn2+, Sr2+, Cd2+ and Ca2+ NANOSCALE
Artículo2015 Revealing the role of Pb2+ in the stability of organic-inorganic hybrid perovskite CH3NH3Pb1-xCdxI3: an experimental and theoretical study PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2014 Electronic and structural properties of highly aluminum ion doped TiO2 nanoparticles: a combined experimental and theoretical study CHEMPHYSCHEM
Artículo2014 Electronic structure of CdTe using GGA plus USIC Physica. B, Condensed Matter
Artículo2014 Experimental and theoretical study of the electronic properties of Cu-doped anatase TiO2 PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2014 Thermo-selective TmxTi1-xO2-x/2 nanoparticles: from Tm-doped anatase TiO2 to a rutile/pyrochlore Tm2Ti2O7 mixture. An experimental and theoretical study with a photocatalytic application NANOSCALE
Artículo2013 Draft genome of the marine gammaproteobacterium Halomonas titanicae Genome Announcements
Artículo2011 Comparative study on the performance of hybrid DFT functionals in highly correlated oxides: the case of CeO2 and Ce2O3 JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Artículo2011 Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculations PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Revisión2010 Density functional theory study of the interaction of Cu, Cg, and Au atoms with the regular CeO2 (111) surface JOURNAL OF PHYSICAL CHEMISTRY C
Ponencia2009 DFT modeling of the interaction of noble metals with ceria and zirconia surfaces ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Artículo2009 Electronic charge transfer between ceria surfaces and gold adatoms: a GGA plus U investigation PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2009 On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111) JOURNAL OF CHEMICAL PHYSICS
Artículo2009 Redox properties of gold-substituted zirconia surfaces JOURNAL OF MATERIALS CHEMISTRY
Artículo2008 Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO(2) surface PHYSICAL REVIEW B
Artículo2007 Classical molecular dynamics simulations of gold clusters deposited on rutile TiO2 (110) surface CATALYSIS TODAY
Artículo2007 Theoretical investigation of the deposition of Cu, Ag, and Au atoms on the ZrO2(111) surface JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2006 From periodic DFT calculations to classical molecular dynamics simulations COMPUTATIONAL MATERIALS SCIENCE
Artículo2006 Proposal for a modified Moller-Plesset perturbation theory PHYSICAL REVIEW A
Artículo2006 The constrained space orbital variation analysis for periodic ab initio calculations JOURNAL OF CHEMICAL PHYSICS
Artículo2006 Unravelling the origin of the high-catalytic activity of supported Au: a density-functional theory-based interpretation JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo2005 Cu, Ag and Au atoms deposited on the alpha-Al2O3(0001) surface: a comparative density functional study SURFACE SCIENCE
Artículo2005 Interaction potentials from periodic density-functional theory calculations: molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface JOURNAL OF CHEMICAL PHYSICS
Artículo2005 Mechanism of Cu deposition on the alpha-Al2O3 (0001) surface PHYSICAL REVIEW LETTERS
Artículo2004 Atomistic simulations of Cu deposition on the alpha-Al2O3 (0001) surface JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo2004 Density functional theory study of Co, Rh, and Ir atoms deposited on the alpha-Al2O3(0001) surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2004 First principles simulations of Cu and Au deposition on alpha-Al2O3 (0001) surface APPLIED SURFACE SCIENCE
Artículo2003 Relaxation of the (001) surface in binary Sc, Ti and V nitrides: a first principles density functional study SURFACE SCIENCE
Artículo2002 A DFT study of Au deposition on (001) surface of TiN Materials Science Forum
Artículo2002 First principles study of Cu atoms deposited on the alpha-Al2O3(0001) surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2002 Interaction of Pd with alpha-Al2O3(0001): a case study of modeling the metal-oxide interface on complex substrates PHYSICAL REVIEW B
Artículo2002 Surface model and exchange-correlation functional effects on the description of Pd/alpha-Al2O3(0001) JOURNAL OF CHEMICAL PHYSICS
Artículo2001 A first principles density functional study of au deposition on TiN (001) surface INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Ponencia2001 DFT and molecular dynamic study of the ScN, TiN and VN materials. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Artículo2001 Molecular dynamics simulations of Pd deposition on the alpha-Al(2)O(3) (0001) surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2001 Theoretical approach to ionic conductivity in phosphorus oxynitride compounds JOURNAL OF SOLID STATE CHEMISTRY
Artículo2000 A first principles study of Pd deposition on the TiO2(110) surface THEORETICAL CHEMISTRY ACCOUNTS
Artículo2000 Ab initio group model potentials including electron correlation effects JOURNAL OF CHEMICAL PHYSICS
Artículo2000 MO rationalization of the synthesis and structure of V(N-2,6-(Pr2C6H3)-Pr-i)Cl(CO)(2)(PMe3)(2) complex ORGANOMETALLICS
Artículo1999 Ab initio compact group model potentials for describing environment effects in cluster calculations JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo1999 Synthesis, structural characterization, and MO calculations of vanadium imido complexes containing bidentate phosphine coligands INORGANIC CHEMISTRY
Artículo1997 The Bardeen-Cooper-Schrieffer approach to electron correlation in the density matrix formalism JOURNAL OF CHEMICAL PHYSICS
Este investigador no ha dirigido/tutorizado tesis

Proyectos de Investigación

Fecha de inicio Fecha de fin Rol Denominación Agencia financiadora
01/03/2006 28/02/2009 Investigador/a Celdas solares con sensibilizador: simulación de la actividad del colorante en el proceso de captación de energía (EXC/2005/FQM-1126) Junta de Andalucía (Plan Andaluz de Investigación) (Autonómico)
01/01/2016 30/09/2019 Investigador/a Transiciones de Spin, Fotomagnetismo y Conductividad en Materiales Multifuncionales: Estructura Electrónica, Mecanismos de Transición y Activación Óptica y Térmica (CTQ2015-69019-P) Ministerio de Economía y Competitividad (Nacional)
01/01/2009 31/12/2011 Investigador/a Simulación de catalizadores, reactividad de superficies de TiO2 y SnO2 dopadas con C, N y Sb, interfases metal/soporte, y propiedades electrónicas de sistemas de tipo colorante/soporte (MAT2008-04918) Ministerio de Educación y Ciencia (Nacional)
13/01/2009 31/12/2013 Investigador/a Celdas Solares con Sensibilizador: Simulación de la Estructura de la Interfase Electrolito/Semiconductor (P08-FQM-03661) Junta de Andalucía - Consejería de Innovación, Ciencia y Empresas (Autonómico)
31/12/2005 31/12/2008 Investigador/a Simulación de catalizadores: metales soportados en óxidos de aluminio, titanio y cerio (MAT2005-01872) Ministerio de Educación y Ciencia (Nacional)
11/01/2002 31/03/2006 Investigador/a Simulación de catalizadores: estructura y reactividad de metales soportados sobre óxidos y nitruros metálicos (MAT2002-00576) Ministerio de Ciencia y Tecnología (Nacional)

Contratos

Fecha de inicio Fecha de fin Rol Denominación Agencia financiadora
01/10/2021 31/12/2021 Responsable Quantum simulations of materials for battery applications (4247/1122) Xanadu Quantum Technologies Inc. (Desconocido)

Patentes

Nº Solicitud Fecha Solicitud Fecha Concesión Nombre
P201601109 27/12/2016 08/05/2019 Biomateriales compuestos para impresión 3D de dispositivos médicos