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Ver Investigador - - Prisma - Unidad de Bibliometría

María del Carmen Jiménez Calzado

Catedrática de Universidad
calzado@us.es
Área de conocimiento: Química Física
Departamento: Química Física
Grupo: Ciencia de Materiales Avanzados: estructura electrónica, propiedades magnéticas, ópticas y eléctricas - FQM-399 (Universidad de Sevilla)
Prog. doctorado: QUÍMICA TEÓRICA Y MODELIZACIÓN COMPUTACIONAL (INTERUNIVERSITARIO)

Investiga en

Palabras clave
Líneas de investigación
Resumen
Tipo Año Título Fuente
Artículo2025 Crafting copper complexes of variable nuclearity and coordination geometry through solvent tailoring: Unveiling novel structure, magnetic insight and computational marvels JOURNAL OF MOLECULAR STRUCTURE
Corrección2024 Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes (vol 52, pg 1229, 2023) DALTON TRANSACTIONS
Artículo2024 Dinitrogen Activation Mediated by the (P2PPh)Fe Complex: Electronic Structure, Dimerization Mechanism, and Magnetic Coupling INORGANIC CHEMISTRY
Corrección2024 Exploring the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on a Au(111) surface (vol 10, pg 2484, 2023) INORGANIC CHEMISTRY FRONTIERS
Artículo2024 Guest-dependent spin transitions in Hofmann-like FeII SCO metal-organic frameworks: hints from quantum chemistry calculations JOURNAL OF MATERIALS CHEMISTRY C
Artículo2024 Magnetic dimeric metal-porphyrin rings mechanically bonded around carbon nanotubes: the role of nanotube defects modulating magnetic properties NANOSCALE
Artículo2024 Mechanism of Dinitrogen Photoactivation by P2PPhFe Complexes: Thermodynamic and Kinetic Computational Studies INORGANIC CHEMISTRY
Artículo2024 Mechanisms for the Spin-State Switching of Strapped Ni-Porphyrin Complexes Deposited on Metal Surfaces: Insights from Quantum Chemical Calculations. SMALL
Corrección2024 Spin-crossover Fe(II) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations (vol 9, pg 753, 2022) INORGANIC CHEMISTRY FRONTIERS
Artículo2024 Voltage-induced modulation of the magnetic exchange in binuclear Fe(iii) complex deposited on Au(111) surface DALTON TRANSACTIONS
Artículo2023 Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes. DALTON TRANSACTIONS
Artículo2023 Exploring the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on a Au(111) surface INORGANIC CHEMISTRY FRONTIERS
Artículo2023 How complex-surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces? PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2023 Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks Materials Today Chemistry
Artículo2022 Spin-crossover Fe(ii) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations INORGANIC CHEMISTRY FRONTIERS
Artículo2021 A photo‐induced spin crossover based molecular switch and spin filter operating at room temperature DALTON TRANSACTIONS
Artículo2021 Deposition of the spin crossover feII–pyrazolylborate complex on Au(111) surface at the molecular level CHEMISTRY-A EUROPEAN JOURNAL
Artículo2021 Magnetostructural relationships in [Ni(dmit)2] − radical anions DALTON TRANSACTIONS
Artículo2021 Spin-crossover complexes in nanoscale devices: main ingredients of the molecule-substrate interactions NANOSCALE
Artículo2021 Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules. NATURE COMMUNICATIONS
Artículo2021 Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface JOURNAL OF CHEMICAL PHYSICS
Artículo2019 Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations INORGANIC CHEMISTRY FRONTIERS
Artículo2019 Elucidating the Electronic Structure and Magnetic and Conducting Properties of μ-Oxo Mn-phthalocyanine [MnPc(CN)]2O Complex JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2019 Light-Induced Control of the Spin Distribution on Cu-Dithiolene Complexes: A Correlated Ab Initio Study MOLECULES
Artículo2019 Theoretical study of the photoconduction and photomagnetism of the BPY[Ni(dmit)2]2 molecular crystal DALTON TRANSACTIONS
Artículo2018 A theoretical study of the super exchange mechanism and magneto-structural relationships in the [Mn(iii)(2)(-F)F-4(Me(3)tacn)(2)](PF6) coordination compound NEW JOURNAL OF CHEMISTRY
Artículo2018 Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF](2)[CuCl4] INORGANIC CHEMISTRY
Artículo2018 Evaluation of the Giant Ferromagnetic pi-d Interaction in Iron-Phthalocyanine Molecule JOURNAL OF PHYSICAL CHEMISTRY A
Artículo2018 Light-induced spin transitions in copper-nitroxide-based switchable molecular magnets: insights from periodic dft plus u calculations CHEMISTRY-A EUROPEAN JOURNAL
Artículo2017 Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals INORGANIC CHEMISTRY
Artículo2017 Evaluation of the Magnetic Interactions in Salts Containing [Ni(dmit)(2)](-) Radical Anions CHEMISTRY OF MATERIALS
Artículo2016 Highly efficient perturbative plus variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(II) site of multicopper oxidases PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2015 Electronic structure aspects of the complete O-2 transfer reaction between Ni(II) and Mn(II) complexes with cyclam ligands PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2015 Mechanism of Magnetostructural Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from ab Initio Quantum Chemistry Calculations INORGANIC CHEMISTRY
Artículo2015 Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu-3(RCOO)(4)(H(2)TEA)(2)] and Binuclear [Cu-2(RCOO)(2)(H(2)TEA)(2)]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies INORGANIC CHEMISTRY
Artículo2014 Exchange interactions in [2 x 2] Cu(II) grids: on the reliability of the fitting spin models DALTON TRANSACTIONS
Artículo2014 Improving the Calculation of Magnetic Coupling Constants in MRPT Methods JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo2014 Magnetic behaviour vs. structural changes in an isomeric series of binuclear copper(II) complexes: An experimental and theoretical study NEW JOURNAL OF CHEMISTRY
Artículo2014 Magnetic Coupling Constants of Self-Assembled Cu-II [3 x 3] Grids: Alternative Spin Model from Theoretical Calculations CHEMISTRY-A EUROPEAN JOURNAL
Revisión2014 Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians CHEMICAL REVIEWS
Artículo2014 On the Reaction Mechanism of the Complete Intermolecular O-2 Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands CHEMISTRY-A EUROPEAN JOURNAL
Artículo2013 Multidimensional Network Structures and Versatile Magnetic Properties of Intermolecular Compounds of a Radical Anion Ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide INORGANIC CHEMISTRY
Artículo2013 On the Controversial Fitting of Susceptibility Curves of Ferromagnetic CuII Cubanes: Insights from Theoretical Calculations CHEMISTRY-A EUROPEAN JOURNAL
Artículo2012 Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones JOURNAL OF CHEMICAL PHYSICS
Artículo2012 The Role of Macrocyclic Ligands in the Peroxo/Superoxo Nature of Ni-O-2 Biomimetic Complexes JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo2012 The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods JOURNAL OF CHEMICAL PHYSICS
Artículo2011 Analysis of the magnetic coupling in nitroxide organic biradicals THEORETICAL CHEMISTRY ACCOUNTS
Artículo2011 Comparing the peroxo/superoxo nature of the interaction between molecular O-2 and beta-diketiminato-copper and nickel complexes PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2011 Electronic Structure and Relative Stability of 1:1 Cu-O-2 Adducts from Difference-Dedicated Configuration Interaction Calculations JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo2011 Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems JOURNAL OF CHEMICAL PHYSICS
Artículo2011 Heisenberg Behavior of Some Carbon-Beryllium Compounds: How Well Truncated-CI Approaches Work JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo2011 Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2011 The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2010 Beyond Kahn's Model: Substituent and Heteroatom Influence on Exchange Interaction in a Metal-Verdazyl Complex EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Artículo2010 Extending the active space in multireference configuration interaction calculations of magnetic coupling constants THEORETICAL CHEMISTRY ACCOUNTS
Artículo2010 Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complex JOURNAL OF CHEMICAL PHYSICS
Artículo2009 Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited JOURNAL OF CHEMICAL PHYSICS
Artículo2009 Biomimetic trinuclear copper mixed-valence systems: electronic and magnetic parameters from ab initio calculations MOLECULAR SIMULATION
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 Role of the electron transfer and magnetic exchange interactions in the magnetic properties of mixed-valence polyoxovanadate complexes INORGANIC CHEMISTRY
Artículo2007 A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates NEW JOURNAL OF PHYSICS
Ponencia2007 Approaches to dealing with high-sized polynuclear systems with ab initio methods COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B
Artículo2007 Bond electron pair: Its relevance and analysis from the quantum chemistry point of view JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo2007 Determination of the potential of zero charge of Au(111) modified with thiol monolayers ANALYTICAL CHEMISTRY
Capítulo2007 El proyecto de investigación como herramienta pedagógica en la formación de los alumnos de ciencias químicas Experiencia de innovación universitaria: curso 2004-2005
Artículo2006 A convenient decontraction procedure of internally contracted state-specific multireference algorithms JOURNAL OF CHEMICAL PHYSICS
Artículo2006 Accurate determination of the electronic structure parameters of the spin ladder compounds SrCu2O3, Sr2Cu3O5 and CaCu2O3 THEORETICAL CHEMISTRY ACCOUNTS
Artículo2006 First-principles periodic calculation of four-body spin terms in high-T-c cuprate superconductors PHYSICAL REVIEW LETTERS
Capítulo2006 Iniciación a la investigación para alumnos de la licenciatura de ciencias químicas La innovación en la enseñanza superior (I): curso 2003-2004
Artículo2006 Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states International Journal of Quantum Chemistry
Artículo2005 Electrochemical formation and electron transfer through self-assembled monolayers of 4-mercaptophenol on mercury JOURNAL OF ELECTROANALYTICAL CHEMISTRY
Artículo2005 Electronic structure of CaCu2O3: Spin ladder versus one-dimensional spin chain PHYSICAL REVIEW B
Artículo2004 Local orbitals for quasi-degenerate systems JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo2004 Origin and evaluation of the four-spin operators in magnetic lattices PHYSICAL REVIEW B
Artículo2003 Four-spin cyclic exchange in spin ladder cuprates PHYSICAL REVIEW B
Artículo2003 Local orbitals for the truncation of inactive space: Application to magnetic systems JOURNAL OF PHYSICAL CHEMISTRY A
Ponencia2003 Localized orbitals in a multireference context JOURNAL OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING
Artículo2003 Multi-reference configuration interaction using localized orbitals: a test study on H-N JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo2003 Multiple complete active space self-consistent field solutions MOLECULAR PHYSICS
Artículo2003 The use of local orbitals in multireference calculations MOLECULAR PHYSICS
Artículo2002 Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling JOURNAL OF CHEMICAL PHYSICS
Artículo2002 Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations JOURNAL OF CHEMICAL PHYSICS
Artículo2002 Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy JOURNAL OF CHEMICAL PHYSICS
Artículo2002 Localized orbitals in a Multi-Reference context JOURNAL OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING
Artículo2002 Metal-ligand delocalization in magnetic orbitals of binuclear complexes JOURNAL OF PHYSICAL CHEMISTRY A
Artículo2001 Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers EUROPEAN PHYSICAL JOURNAL B
Artículo2001 Modeling alkali atoms deposition on TiO2 (110) surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2001 Proposal of an extended t-J Hamiltonian for high-T-c cuprates from ab initio calculations on embedded clusters PHYSICAL REVIEW B
Artículo2000 Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems JOURNAL OF CHEMICAL PHYSICS
Artículo2000 Comparison between explicitly correlated and density functional theory calculations in mixed-valence model systems CHEMICAL PHYSICS LETTERS
Artículo2000 DFT versus CI determination of the electron-transfer matrix element in some case examples International Journal of Quantum Chemistry
Artículo2000 Excitation energy dedicated molecular orbitals. Method and applications to magnetic systems JOURNAL OF PHYSICAL CHEMISTRY A
Artículo1999 Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides CHEMICAL PHYSICS LETTERS
Artículo1999 Local character of magnetic coupling in ionic solids PHYSICAL REVIEW B
Artículo1999 Theoretical analysis of K adsorption on TiO2(110) rutile surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo1998 Ab initio calculations of the electron-transfer matrix element in Cu-I-Cu-II mixed-valence compounds JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo1998 First principles study of Na adsorption on TiO2 (110) surface International Journal of Quantum Chemistry
Artículo1998 Molecular dynamics simulations of Na deposition on the TiO2(110) surface SURFACE SCIENCE
Artículo1998 Molecular dynamics simulations of the MgO(001) surface hydroxylation JOURNAL OF CHEMICAL PHYSICS
Artículo1998 Physical factors governing the amplitude of the electron transfer integral in mixed-valence compounds JOURNAL OF PHYSICAL CHEMISTRY A
Artículo1998 Theoretical models for gamma-Al2O3 (110) surface hydroxylation: An ab initio embedded cluster study International Journal of Quantum Chemistry
Artículo1997 A theoretical study of the Na-TiO2 (001) rutile interaction JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
Artículo1997 Ab initio calculation of the electronic coupling element in bimetallic model compounds [M-L-M]+, M = Be, Mg, Zn; L = O, S, -CH2-, -C≡C-; electron correlation effects and dependence on the bridge nature JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1997 An ab initio study of the CH2O adsorption on the MgO (100) surface. Effects of replacing the active Mg2+ ion by different metallic cations JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1997 Dedicated molecular orbitals for the variational determination of the electron-transfer matrix element. Method and application to a Cu(I)-Cu(II) mixed valence compound JOURNAL OF PHYSICAL CHEMISTRY A
Desarrollo y aplicación de métodos teóricos en el estudio de reacciones de transferencia electrónica en sistemas de valencia mixta (1998)
Dirigida por: Fernández Sanz, Javier
Tesis dirigidas/tutorizadas:1
Fecha lectura Título Rol
30/04/2013 Estudio teórico de la interacción entre oxígeno molecular y complejos biomiméticos de metales de transición Director/a

Proyectos de Investigación

Fecha de inicio Fecha de fin Rol Denominación Agencia financiadora
01/01/2016 30/09/2019 Responsable 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 31/12/2009 Responsable Estrategias para el estudio teórico de materiales moleculares polinucleares y sus propiedades eléctricas y magnéticas (CTQ2008-06644-C02-02) Ministerio de Educación y Ciencia (Nacional)
01/01/2010 31/12/2013 Responsable Modelización AB initio de materiales magnéticos polinucleares: evaluación de interacciones locales y simulación de propiedades colectivas (CTQ2009-07767) Ministerio de Ciencia e Innovación (Nacional)
01/01/2022 31/05/2023 Responsable Sensores magnéticos basados en sólidos porosos: mejora de las propiedades magnéticas a través de la adsorción en el poro (US-1380922) Consejería de Economía, Conocimiento, Empresas y Universidad (Autonómico)
01/09/2022 31/08/2025 Responsable Moléculas magnéticas en interacción con sustratos (PID2021-127674NB-I00) Ministerio de Ciencia e Innovación (Nacional)
01/01/2019 30/09/2022 Responsable Dispositivos Moleculares desde el Punto de Vista de la Química Cuántica (PGC2018-101689-B-I00) Ministerio de Ciencia, Innovación y Universidades (Nacional)
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)

Ayudas

Fecha de inicio Fecha de fin Rol Denominación Agencia financiadora
01/01/2010 30/06/2011 Responsable Estancias de movilidad de profesores e investigadores extranjeros en centros españoles (SB2009-0184) Ministerio de Educación y Ciencia (Nacional)
01/02/2012 03/02/2012 Responsable VI European Workshop on Molecular Magnetism JUJOLS-6 (PP2011-01-083) Universidad de Sevilla (Local)
El investigador no tiene ningún resultado de investigación asociado