SAM - Prisma - Unidad de Bibliometría

Simulación y Aplicación de Materiales - FQM-401 (SAM)

Tipo de colectivo: Grupo de investigación
Estado: Grupo definitivo
Ámbito: Andalucía
Instituciones: Universidad de Sevilla
Fecha de creación: 29/04/2021

Investiga en

Tipo Año Título Fuente
Artículo2024 Alloy [FA,Cs]PbI3 perovskite surfaces: The role of surface cesium composition in stability and tolerance to defect formation JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Artículo2024 Behavior of localized states in double twisted ABC trilayer graphene CARBON
Artículo2024 Lattice vibration modes and electron-phonon interactions in monolayer vs. bilayer of transition metal dichalcogenides RSC ADVANCES
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 Effective Interfaces between Fullerene Derivatives and CH3NH3PbI3to Improve Perovskite Solar Cell Performance JOURNAL OF PHYSICAL CHEMISTRY C
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
Artículo2022 Full-space potential gradient driven charge migration inside BiFeO3Photocathode ACS ENERGY LETTERS
Capítulo2022 Leucaena leucocephala as biomass material for the removal of heavy metals and metalloids Biomass-Derived Materials for Environmental Applications
Artículo2022 Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study JOURNAL OF MATERIALS CHEMISTRY A
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
Artículo2021 Phenomenological model for long-wavelength optical modes in transition metal dichalcogenide monolayer PHYSICAL REVIEW B
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
Artículo2020 Atomic-scale model and electronic structure of Cu2O/CH3NH3PbI3 interfaces in perovskite solar cells ACS APPLIED MATERIALS & INTERFACES
Artículo2020 Bismuth doping of CdTe: the effect of spin-orbit coupling PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Artículo2020 Chemical diversity in lead-free, layered double perovskites: a combined experimental and computational approach CHEMISTRY OF MATERIALS
Artículo2020 Inducing a level inside of CdTe bandgap doping with Sn using a co-sublimation technique by CSS Materials Science in Semiconductor Processing
Artículo2020 Methodological issues in first-principle calculations of CH3NH3PbI3 perovskite surfaces: quantum confinement and thermal motion ACS OMEGA
Artículo2019 Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations INORGANIC CHEMISTRY FRONTIERS
Artículo2019 Energetics and electronic properties of interstitial chlorine in CdTe PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Corrección2019 Nonhydrogenic exciton spectrum in perovskite CH3NH3PbI3 (vol. 9, pág. 559, 2015) PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
Artículo2019 Self-compensation in chlorine-doped CdTe Scientific reports
Artículo2019 Symmetry and thermodynamics of tellurium vacancies in cadmium telluride Physica. B, Condensed Matter
Artículo2018 Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors PHYSICAL REVIEW B
Ponencia2018 Density functional theory study of defects in cadmium telluride: a PBC and QM/MM comparison XX CHILEAN PHYSICS SYMPOSIUM
Artículo2018 Electronic and thermal properties of non-stoichiometric and doped cobaltum antimonide MATERIALS RESEARCH EXPRESS
Artículo2018 Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF](2)[CuCl4] INORGANIC CHEMISTRY
Artículo2018 Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight Scientific reports
Corrección2018 Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight (vol. 8, 2018) Scientific reports
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
Artículo2018 Optical, Electronic, and Magnetic Engineering of < 111 > Layered Halide Perovskites CHEMISTRY OF MATERIALS
Ponencia2018 Theoretical study of bismuth-doped CdTe XX CHILEAN PHYSICS SYMPOSIUM
Artículo2017 Charge state of vacancy defects in Eu-doped GaN PHYSICAL REVIEW B
Artículo2017 Ferroelectric domains may lead to two-dimensional confinement of holes, but not of electrons, in CH3NH3PbI3 Perovskite JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2017 First principle study of V-implantation in highly-doped silicon materials COMPUTATIONAL MATERIALS SCIENCE
Artículo2017 Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions JOURNAL OF MATERIALS CHEMISTRY A
Artículo2017 Self-compensation in phosphorus-doped CdTe PHYSICAL REVIEW B
Artículo2017 Sn-doped CdTe as promising intermediate-band photovoltaic material JOURNAL OF PHYSICS D-APPLIED PHYSICS
Artículo2017 Universal scaling relations for the energies of many-electron Hooke atoms PHYSICAL REVIEW A
Artículo2016 First-principles DFT plus GW study of oxygen-doped CdTe PHYSICAL REVIEW B
Artículo2016 First-principles DFT plus GW study of the Te antisite in CdTe COMPUTATIONAL MATERIALS SCIENCE
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 Modeling of thermal effect on the electronic properties of photovoltaic Perovskite CH3NH3PbI3: the case of tetragonal phase JOURNAL OF PHYSICAL CHEMISTRY C
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
Ponencia2016 Sn doped CdTe as candidate for intermediate-band solar cells: a first principles DFT plus GW study XIX CHILEAN PHYSICS SYMPOSIUM 2014
Ponencia2016 Spin-orbit coupling effects in gold clusters: the case of Au-13 XIX CHILEAN PHYSICS SYMPOSIUM 2014
Ponencia2016 Theoretical study of intrinsic defects in CdTe XIX CHILEAN PHYSICS SYMPOSIUM 2014
Artículo2015 A study of overheating of thermostatically controlled TiO2 thin films by using raman spectroscopy CHEMPHYSCHEM
Artículo2015 Electronic and atomic structure of complex defects in Al- and Ga-highly doped ZnO films MATERIALS CHEMISTRY AND PHYSICS
Artículo2015 Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis JOURNAL OF MATERIALS CHEMISTRY A
Artículo2015 Evolution of the doping regimes in the Al-doped SnO2 nanoparticles prepared by a polymer precursor method JOURNAL OF PHYSICS-CONDENSED MATTER
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 Nonhydrogenic exciton spectrum in perovskite CH3 NH3 PbI3 PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
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
Artículo2015 Self-consistent total-energy approximation for electron gas systems PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Artículo2015 Tellurium vacancy in cadmium telluride revisited: size effects in the electronic properties PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Artículo2014 Elastic constants and Debye temperature of wz-AlN and wz-GaN semiconductors under high pressure from first-principles PRAMANA-JOURNAL OF 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 Prediction of quantum dot characteristics through universal scaling relations JOURNAL OF PHYSICS-CONDENSED MATTER
Artículo2014 Scaling in the correlation energies of atomic ions PHYSICAL REVIEW A
Artículo2014 Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite PHYSICAL REVIEW B
Artículo2014 The absorption spectrum of C-60 in n-hexane solution revisited: fitted experiment and TDDFT/PCM calculations CHEMICAL PHYSICS LETTERS
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
Artículo2013 Scaling in the correlation energies of two-dimensional artificial atoms JOURNAL OF PHYSICS-CONDENSED MATTER
Artículo2012 Electronic excitations of C-60 aggregates PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2012 Paramagnetic shift in thermally annealed CdxZn1-xSe quantum dots NEW JOURNAL OF PHYSICS
Artículo2012 Ultrathin carbon nanotube with single, double, and triple bonds PHYSICAL REVIEW LETTERS
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 Computer simulation of elastic constants of hydroxyapatite and fluorapatite JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS
Artículo2011 Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculations PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2010 Approximate quantum mechanical method for describing excitations and related properties of finite single-walled carbon nanotubes PHYSICAL REVIEW B
Artículo2010 Atomistic study of vibrational properties of gamma-Al2O3 JOURNAL OF MATERIALS SCIENCE
Artículo2010 Characterization of spin-state tuning in thermally annealed semiconductor quantum dots PHYSICAL REVIEW B
Artículo2010 Computer simulation study of amorphous compounds: structural and vibrational properties JOURNAL OF MATERIALS SCIENCE
Artículo2010 Core-level shift analysis of amorphous CdTeO (x) materials JOURNAL OF MATERIALS SCIENCE
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
Artículo2010 Quantitative local environment characterization in amorphous oxides PHYSICAL REVIEW B
Artículo2009 Ab initio molecular dynamics study of amorphous CdTeOx alloys: structural properties PHYSICAL REVIEW B
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
Artículo2009 Universal properties in the spectrum of semiconductor quantum points energies REVISTA CUBANA DE FISICA
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
Artículo2008 Strength of polycrystalline coarse-grained platinum to 330 GPa and of nanocrystalline platinum to 70 GPa from high-pressure x-ray diffraction data JOURNAL OF APPLIED PHYSICS
Artículo2008 Theory of excitonic states in medium-sized quantum dots PHYSICAL REVIEW B
Artículo2008 Universality in the energy spectrum of medium-sized quantum dots PHYSICAL REVIEW B
Artículo2007 Ab initio calculations of elastic properties of compressed Pt 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 Ab initio study of Ti3Si0.5Ge0.5C2 under pressure JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Artículo2006 Elastic properties of the bcc structure of bismuth at high pressure JOURNAL OF APPLIED PHYSICS
Artículo2006 Exciton-phonon complexes and optical properties in CdSe nanocrystals JOURNAL OF PHYSICS-CONDENSED MATTER
Artículo2006 From periodic DFT calculations to classical molecular dynamics simulations COMPUTATIONAL MATERIALS SCIENCE
Artículo2006 Nonhydrostatic compression of bismuth to 222 GPa: some constraints on elasticity of the bcc-phase JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
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 Electronic properties of bulk gamma-Al2O3 PHYSICAL REVIEW B
Corrección2005 Electronic properties of bulk gamma-Al2O3 (vol. 72, pág. 035116, 2005) PHYSICAL REVIEW B
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
Artículo2005 SO phonons in spherical nanostructured quantum dots PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Artículo2004 Atomistic simulations of Cu deposition on the alpha-Al2O3 (0001) surface JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo2004 Comment on "The effects of electric field on the electronic structure of a semiconductor quantum dot" [J. Appl. Phys. 84, 1454 (1998)] JOURNAL OF APPLIED PHYSICS
Artículo2004 Density functional theory study of Co, Rh, and Ir atoms deposited on the alpha-Al2O3(0001) surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2004 Electric-field and exciton structure in CdSe nanocrystals PHYSICAL REVIEW B
Artículo2004 Electronic structure of crystalline binary and ternary Cd-Te-O compounds PHYSICAL REVIEW 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 Resonance Raman scattering in semiconductor quantum dots: adiabatic versus time-dependent perturbation theory PHYSICAL REVIEW B
Artículo2002 Resonant Raman scattering off neutral quantum dots 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
Artículo2001 Composition mixture probabilistic model in the formation of semiconductor materials obtained by random growth techniques MODERN PHYSICS LETTERS B
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 Interband absorption and luminescence in small quantum dots under strong magnetic fields PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
Artículo2000 MO rationalization of the synthesis and structure of V(N-2,6-(Pr2C6H3)-Pr-i)Cl(CO)(2)(PMe3)(2) complex ORGANOMETALLICS
Artículo2000 Multiphonon resonant Raman scattering in nanocrystals PHYSICAL REVIEW B
Artículo1999 Ab initio compact group model potentials for describing environment effects in cluster calculations JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo1999 Experimental evidence of compositional mixture in CdTeO films grown by radio-frequency sputtering JOURNAL OF APPLIED PHYSICS
Artículo1999 Resonant hyper-Raman scattering in spherical quantum dots PHYSICAL REVIEW B
Artículo1999 Resonant Raman scattering in asymmetric semiconductor quantum disks PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Artículo1999 Resonant Raman scattering in self-assembled quantum dots PHYSICAL REVIEW B
Artículo1999 Synthesis, structural characterization, and MO calculations of vanadium imido complexes containing bidentate phosphine coligands INORGANIC CHEMISTRY
Artículo1998 Exciton and confinement potential effects on the resonant Raman scattering in quantum dots SEMICONDUCTOR SCIENCE AND TECHNOLOGY
Artículo1998 Optical vibrons in CdSe dots and dispersion relation of the bulk material PHYSICAL REVIEW B
Corrección1997 Correction: Vibrational resonant Raman scattering in spherical quantum dots: exciton effects PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Artículo1997 The Bardeen-Cooper-Schrieffer approach to electron correlation in the density matrix formalism JOURNAL OF CHEMICAL PHYSICS
Artículo1997 Vibrational resonant raman scattering in spherical quantum dots: exciton effects PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Ponencia1996 Impurity absorption in spherical quantum dots SURFACES, VACUUM, AND THEIR APPLICATIONS

Proyectos de Investigación

Fecha de inicio Fecha de fin Denominación Agencia financiadora Importe concedido
01/01/2016 30/09/2019 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) 43.802,00 €
13/01/2009 31/12/2013 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) 151.323,68 €
01/01/2009 31/12/2011 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) 164.560,00 €
01/03/2006 28/02/2009 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) 115.800,00 €
31/12/2005 31/12/2008 Simulación de catalizadores: metales soportados en óxidos de aluminio, titanio y cerio (MAT2005-01872) Ministerio de Educación y Ciencia (Nacional) 159.460,00 €
11/01/2002 31/03/2006 Simulación de catalizadores: estructura y reactividad de metales soportados sobre óxidos y nitruros metálicos (MAT2002-00576) Ministerio de Ciencia y Tecnología (Nacional) 81.650,00 €

Contratos

Fecha de inicio Fecha de fin Denominación Agencia financiadora Importe concedido
01/10/2021 31/12/2021 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