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Ficha personal - María del Carmen Jiménez Calzado


María del Carmen Jiménez Calzado
Telefono: 954556210 (ext. 40067)
Email: Solicitar correo
Página personal: http:///www.personal.us.es/calzado
Perfil en ORCID: 0000-0003-3841-7330
Perfil en ResearcherID: D-1159-2011
Perfil en Scopus: 6507595494

Departamento/Unidad: Química Física
Situación profesional: Profesora Titular de Universidad

Responsable de los siguientes proyectos/ayudas en la US:

  • Proyectos:
    • Dispositivos Moleculares desde el Punto de Vista de la Química Cuántica (PGC2018-101689-B-I00)
    • Transiciones de Spin, Fotomagnetismo y Conductividad en Materiales Multifuncionales: Estructura Electrónica, Mecanismos de Transición y Activación Óptica y Térmica (CTQ2015-69019-P)
    • Modelización AB initio de materiales magnéticos polinucleares: evaluación de interacciones locales y simulación de propiedades colectivas (CTQ2009-07767)
    • Estrategias para el estudio teórico de materiales moleculares polinucleares y sus propiedades eléctricas y magnéticas (CTQ2008-06644-C02-02)

  • Ayudas:
    • VI European Workshop on Molecular Magnetism JUJOLS-6 (PP2011-01-083)
    • Estancias de movilidad de profesores e investigadores extranjeros en centros españoles (SB2009-0184)

Participa en los siguientes proyectos/ayudas en la US:

  • Proyectos:
    • Simulación de catalizadores: metales soportados en óxidos de aluminio, titanio y cerio (MAT2005-01872 - Investigador)
    • Simulación de catalizadores: estructura y reactividad de metales soportados sobre óxidos y nitruros metálicos (MAT2002-00576 - Investigador)

  • Ayudas:
    • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2006/FQM-132 - Investigador)
    • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2005/FQM-132 - Investigador)

Cobertura de la base de datos de proyectos, véase aqui


Publicaciones:

Capítulos en Libros
San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Jiménez Calzado, Mª Carmen:
El Proyecto de Investigación Como Herramienta Pedagógica en la Formación de los Alumnos de Ciencias Químicas. Pag. 237-252. En: Experiencia de Innovación Universitaria (I). Instituto de Ciencias de la Educacion de la Universidad de Sevilla. 2007. ISBN 84-86849-51-1

Jiménez Calzado, Mª Carmen:
El Proyecto de Investigación Como Herramienta Pedagógica en la Formación de los Alumnos de Ciencias Químicas. Vol. I. Pag. 237-252. En: Experiencia de Innovacion Universitaria. Instituto de Ciencias de la Educacion. Vicerrectorado de Docencia. U.Sevilla. 2007. ISBN 9788486849511

Jiménez Calzado, Mª Carmen, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel:
Iniciación a la Investigación para Alumnos de la Licenciatura de Ciencias Químicas. Vol. II. Pag. 291-301. En: La Innovación en la Enseñanza Superior I. Ed. 2006. Santander (ESPAÑA). Instituto de Ciencias de la Educacion de la Universidad de Sevilla. 2006. ISBN 84-86849-40-3

Jiménez Calzado, Mª Carmen:
Química Cuántica y Procesos con Electrones Desapareados: Transferencia Electrónica y Acoplamiento Magnético. Pag. 393-407. En: Memorias de la Real Academia Sevillana de Ciencias. Santander (ESPAÑA). Real Academia Sevillana de Ciencias. 2005. ISBN 84-600-9330-1

Publicaciones en Revistas
Sanchez de Armas, Mª del Rocío, Cruz Hernández, Norge, Jiménez Calzado, Mª Carmen:
Light-Induced Spin Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from Periodic DFT plus U Calculations. 2019. https://doi.org/10.1002/chem.201803962

Sanchez de Armas, Mª del Rocío, Cruz Hernández, Norge, Jiménez Calzado, Mª Carmen:
Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations. 2019. 10.1039/c9qi00129h

Montenegro Pohlhammer, N, Sanchez de Armas, Mª del Rocío, Cárdenas Jirón, G., Jiménez Calzado, Mª Carmen:
Elucidating the Electronic Structure and Magnetic and Conducting Properties of µ-oxo Mn-phthalocyanine [MnPc(CN)]2O Complex. En: The Journal of Physical Chemistry C. 2019. 10.1021/acs.jpcc.9b08046

Sanchez de Armas, Mª del Rocío, Cruz Hernández, Norge, Jiménez Calzado, Mª Carmen:
Copper-nitroxide based breathing crystals: unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations. En: Inorganic Chemistry Frontiers. 2019. Vol. 6. 10.1039/c9qi00129h

Jiménez Calzado, Mª Carmen:
Light-Induced Control of the Spin Distribution on Cu¿Dithiolene Complexes. En: Molecules. 2019. Vol. 24. 10.3390/molecules24061088

Zapata Rivera, J. E., Sanchez de Armas, Mª del Rocío, Jiménez Calzado, Mª Carmen:
Theoretical study of the photoconduction and photomagnetism of BPY[Ni(dmit)2]2 molecular crystal. En: Dalton Transactions. 2019. 10.1039/C9dt03102b

Sanchez de Armas, Mª del Rocío, Jiménez Calzado, Mª Carmen:
Evaluation of the Giant Ferromagnetic ¿¿d Interaction in Iron-Phthalocyanine Molecule. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2018. Vol. 122. Núm. 6. Pag. 1678-1690. 10.1021/acs.jpca.7b11356

Jiménez Calzado, Mª Carmen, Rodríguez García, Bárbara, Galán Mascarós, José Ramón, Cruz Hernández, Norge:
Electronic structure and magnetic interactions in the radical salt [BEDT-TTF]2[CuCl4]. En: Inorganic Chemistry: including bioinorganic chemistry. 2018. Vol. 57. Núm. 12. Pag. 7077-7089. 10.1021/acs.inorgchem.7b03240

Montenegro Pohlhammer, Nicolas, Paez Hernandez, Dayan, Jiménez Calzado, Mª Carmen, Arratia Perez, Ramiro:
A theoretical study of the super exchange mechanism and magneto-structural relationships in the [Mn(III)2(¿-F)F4(Me3tacn)2](PF6) coordination compound. En: New Journal of Chemistry. 2018. Vol. 42. 10.1039/c8nj02793e

Sanchez de Armas, Mª del Rocío, Cruz Hernández, Norge, Jiménez Calzado, Mª Carmen:
Light-Induced Spin Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from Periodic DFT plus U Calculations. En: Chemistry: A European Journal. 2018. https://doi.org/10.1002/chem.201803962

Zapata Rivera, Jhon Enrique, Maynau, Daniel, Jiménez Calzado, Mª Carmen:
Evaluation of the Magnetic Interactions in Salts Containing [Ni(dmit)2]¿ Radical Anions. En: Chemistry of Materials. 2017. Vol. 29. Pag. 4317-4329

Jung, Julie, Puget, Marin, Cador, Olivier, Bernot, Kevin, Jiménez Calzado, Mª Carmen, et. al.:
Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals. En: Inorganic Chemistry: including bioinorganic chemistry. 2017. Vol. 56. 10.1021/acs.inorgchem.6b02952

Tenti, Lorenzo, Maynau, Daniel, Angeli, Celestino, Jiménez Calzado, Mª Carmen:
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. En: Physical Chemistry Chemical Physics. 2016. Vol. 18. 10.1039/c6cp03234f

Ozarowski, Andrew, Jiménez Calzado, Mª Carmen, Sharma, Raj Pal, Kumar, Santosh, Jezierska, Julia, et. al.:
Metal¿Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies. En: Inorganic Chemistry: including bioinorganic chemistry. 2015. Vol. 54. cs.inorgchem.5b02199

Jung, Julie, Le Guennic, Boris, Fedin, Matvey, Ovcharenko, Victor, Jiménez Calzado, Mª Carmen:
Mechanism of Magnetostructural Transitions in Copper-Nitroxide- Based Switchable Molecular Magnets: Insights from ab Initio Quantum Chemistry Calculations. En: Inorganic Chemistry: including bioinorganic chemistry. 2015. Vol. 54. acs.inorgchem.5b00794

Jiménez Calzado, Mª Carmen, Caballol, Rosa:
Electronic structure aspects of the complete O2 transfer reaction between Ni(II) and Mn(II) complexes with cyclam ligands. En: Physical Chemistry Chemical Physics. 2015. Vol. 17. 10.1039/c4cp05127k

Jiménez Calzado, Mª Carmen:
Improving the Calculation of Magnetic Coupling Constants in MRPT Methods. En: Journal of Computational Chemistry. 2014. Vol. 35

Spivak, Mariano, Angeli, Celestino, Jiménez Calzado, Mª Carmen, De Graaf, Coen:
Improving the Calculation of Magnetic Coupling Constants in MRPT Methods. En: Journal of Computational Chemistry. 2014. Vol. 35

Caballol, Rosa, Jiménez Calzado, Mª Carmen, Liakos, Dimitrios G., Neese, Frank:
On the Reaction Mechanism of the Complete Intermolecular O2 Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands. En: Chemistry: A European Journal. 2014. Vol. 20

Jiménez Calzado, Mª Carmen, Ben Amor, Nadia, Maynau, Daniel:
Magnetic Coupling Constants of Self-Assembled CuII [33] Grids: Alternative Spin Model from Theoretical Calculations. En: Chemistry: A European Journal. 2014. Vol. 20

Jiménez Calzado, Mª Carmen:
Magnetic behaviour vs. structural changes in an isomeric series of binuclear copper(II) complexes: an experimental and theoretical study. En: New Journal of Chemistry. 2014. Vol. 38. 10.1039/c3nj01080e

Jiménez Calzado, Mª Carmen, Evangelisti, Stefano:
Exchange interactions in [2 × 2] Cu(II) grids: on the reliability of the fitting spin models. En: Dalton Transactions. 2014. Vol. 43. Pag. 2988-2996

Jiménez Calzado, Mª Carmen:
Magnetic Interactions in Molecules and Highly Correlated Materials:Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians. En: Chemical Reviews. 2014. Vol. 114. Pag. 429-492. dx.doi.org/10.1021/cr300500z

Jiménez Calzado, Mª Carmen:
On the Controversial Fitting of Susceptibility Curves of Ferromagnetic CuII Cubanes: Insights from Theoretical Calculations. En: Chemistry: A European Journal. 2013. Vol. 19. 10.1002/chem.201203474

Jiménez Calzado, Mª Carmen:
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. En: Inorganic Chemistry: including bioinorganic chemistry. 2013. Vol. 52. 10.1021/ic401078z

Zapata, Jhon Enrique, Caballol, Rosa, Jiménez Calzado, Mª Carmen:
The role of macrocyclic ligands in the peroxo/superoxo nature of Ni-O2 biomimetic complexes. En: Journal of Computational Chemistry. 2012. Vol. 33. Pag. 1407-1415

Jiménez Calzado, Mª Carmen:
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones. En: The Journal of Chemical Physics. 2012. Vol. 137

Angeli, Celestino, Jiménez Calzado, Mª Carmen:
The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods. En: The Journal of Chemical Physics. 2012. Vol. 137

Jiménez Calzado, Mª Carmen, Maynau, Daniel:
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems. En: The Journal of Chemical Physics. 2011. Vol. 135

Caballol, Rosa, Jiménez Calzado, Mª Carmen:
Comparing the peroxo/superoxo nature of the interaction between molecular O2 and b-diketiminato-copper and nickel complexes. En: Physical Chemistry Chemical Physics. 2011. Vol. 13

Angeli, Celestino, Jiménez Calzado, Mª Carmen, De Graaf, Coen, Caballol, Rosa:
The Electronic Structure of Ullman's Biradicals: an Orthogonal Valence Bond Interpretation. En: Physical Chemistry Chemical Physics. 2011. Vol. 13. Pag. 14617-14628

Terencio, T, Bastardis, Roland, Suaud, Nicolas, Bonvoisin, Jacques, Malrieu, J.P., et. al.:
Physical Analysis of the Through-Ligand Long-Distance Magnetic Coupling: Spin-Polarization Versus Anderson Mechanism. En: Physical Chemistry Chemical Physics. 2011. Vol. 13. Pag. 12314-12320

Jiménez Calzado, Mª Carmen, Angeli, Celestino, De Graaf, Coen, Caballol, Rosa:
Analysis of the Magnetic Coupling in Nitroxide Organic Systems. En: Theoretical Chemistry Accounts. 2011. Vol. 128. Pag. 505-519

Jiménez Calzado, Mª Carmen, Monari, A., Evangelisti, Stefano:
Heisenberg Behaviour of Some C-Be Compounds: How Well Truncated-CI Approaches Work. En: Journal of Computational Chemistry. 2011. Vol. 32. Pag. 315-324

Zapata, Jhon Enrique, Caballol, Rosa, Jiménez Calzado, Mª Carmen:
Electronic Structure and Relative Stability of 1:1 Cuo2 Adducts from Selected CI Calculations. En: Journal of Computational Chemistry. 2011. Vol. 32. Pag. 1144-1158

Jiménez Calzado, Mª Carmen, Angeli, Celestino, Caballol, Rosa, Malrieu, J.P.:
Extending the Active Space in Multireference Configuration Interaction Calculations of Magnetic Coupling Constants. En: Theoretical Chemistry Accounts. 2010. Vol. 126. Pag. 185-196

Oms, O., Rota, Jean Baptiste, Norel, L., Rousseliere, H., Jiménez Calzado, Mª Carmen, et. al.:
Beyond Kahn's Model: Substituent and Heteroatom Influence on Exchange Interactions in a Metal-Verdazyl Complex. En: European Journal Of Inorganic Chemistry. 2010. Pag. 5373-5378

Rota, Jean Baptiste, Jiménez Calzado, Mª Carmen, Train, Cyrille, Robert, Vincent:
Microscopic Origin of the Ferromagnetic Exchange Coupling in Oxoverdazyl-Based CU(II) Complex. En: The Journal of Chemical Physics. 2010. Vol. 132. Pag. 154702-154702

Jiménez Calzado, Mª Carmen, Angeli, Celestino, Taratiel, David, Caballol, Rosa, Malrieu, J.P.:
Analysis of the Magnetic Coupling in Binuclear Systems. III. the Role of the Ligand to Metal Charge Transfer Excitations Revisited. En: The Journal of Chemical Physics. 2009. Vol. 131. Pag. 044327-1-044327-14

Jiménez Calzado, Mª Carmen:
Biomimetic Trinuclear Copper Mixed-Valence Systems: Electronic and Magnetic Parameters from AB Initio Calculations. En: Molecular Simulation. 2009. Vol. 35. Núm. 12&13. Pag. 1057-1066

Jiménez Calzado, Mª Carmen, Clemente Juan,Juan Modesto, Coronado, Eugenio, Gaita Ariño, Alejandro, Suaud, Nicolas:
Role of the Electron Transfer and Magnetic Exchange Interactions in the Magnetic Properties of Mixed-Valence Polyoxovanadate Complexes. En: Inorganic Chemistry: including bioinorganic chemistry. 2008. Vol. 47. Núm. 13. Pag. 5889-5901

Jiménez Calzado, Mª Carmen, Cruz Hernández, Norge, Fernández Sanz, Javier:
Effect of on-Site Coulomb Repulsion Term U on the Band-GAP States of the Reduced Rutile (110) Ti O2 Surface. En: Physical Review B: Condensed Matter and Materials Physics. 2008. Vol. 77. Núm. 4. Pag. 045118-1-045118-10

Malrieu, J.P., Guihery, Nathalie, Jiménez Calzado, Mª Carmen, Angeli, Celestino:
Bond Electron Pair: Its Relevance and Analysis from the Quantum Chemistry Point of View. En: Journal of Computational Chemistry. 2007. Vol. 28. Núm. 1. Pag. 35-50

Moreira, I.P.R., Jiménez Calzado, Mª Carmen, Malrieu, J.P., Illas, Francesc:
A General Procedure to Evaluate Many-Body Spin Operator Amplitudes from Periodic Calculations: Application to Cuprates. En: New Journal of Physics. 2007. Vol. 9. Pag. 369-1-369-25

Ramirez del Amo, Pablo, Andreu Fondecabe, Rafael, Cuesta, Angel, Jiménez Calzado, Mª Carmen, Calvente Pacheco, Juan Jose:
Determination of the Potential of Zero Charge of Au(111) Modified With Thiol Monolayers. En: Analytical Chemistry. 2007. Vol. 79. Núm. 17. Pag. 6473-6479

Jiménez Calzado, Mª Carmen, Malrieu, J.P., Maynau, Daniel:
Meeting-Abstract: Approaches to Dealing With High-Sized Polynuclear Systems With AB Initio Methods. En: AIP Conference Proceedings. 2007. Vol. 963. Núm. 2. Pag. 291-294

Moreira, I.P.R., Jiménez Calzado, Mª Carmen, Malrieu, J.P., Illas, Francesc:
First-Principles Periodic Calculation of Four-Body Spin Terms in High-T-C Cuprate Superconductors. En: Physical Review Letters. 2006. Vol. 97. Núm. 8. Pag. 087003-1-087003-4

Bordas, Esther, De Graaf, Coen, Caballol, Rosa, Jiménez Calzado, Mª Carmen:
Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds Srcu2o3, Sr2cu3o5 and Cacu2o3. En: Theoretical Chemistry Accounts. 2006. Vol. 116. Núm. 4-5. Pag. 535-548

Pitarch Ruiz, Jose Vicente, Jiménez Calzado, Mª Carmen, Evangelisti, Stefano, Maynau, Daniel:
Reduction of the CI Dimension Based on the Use of Local Orbitals: Application to Conjugated Systems and Excited States. En: International Journal of Quantum Chemistry. 2006. Vol. 106. Núm. 3. Pag. 609-622

Angeli, Celestino, Jiménez Calzado, Mª Carmen, Cimiraglia, Renzo, Malrieu, J.P.:
A Convenient Decontraction Procedure of Internally Contracted State-Specific Multireference Algorithms. En: The Journal of Chemical Physics. 2006. Vol. 124. Núm. 23. Pag. 234109-1-234109-15

Ramirez del Amo, Pablo, Andreu Fondecabe, Rafael, Calvente Pacheco, Juan Jose, Jiménez Calzado, Mª Carmen, Lopez Perez, German:
Electrochemical Formation and Electron Transfer Through Self-Assembled Monolayers of 4-Mercaptophenol on Mercury. En: Journal of Electroanalytical Chemistry. 2005. Vol. 582. Núm. 1-2. Pag. 179-190

Bordas, Esther, De Graaf, Coen, Caballol, Rosa, Jiménez Calzado, Mª Carmen:
Electronic Structure of Cacu2o3: Spin Ladder Versus One-Dimensional Spin Chain. En: Physical Review B: Condensed Matter and Materials Physics. 2005. Vol. 71. Núm. 4

Evangelisti, Stefano, Guihery, Nathalie, Leininger, Tierry, Malrieu, J.P., Maynau, Daniel, et. al.:
Local Orbitals for Quasi-Degenerate Systems. En: Journal of Molecular Structure: Theochem. 2004. Vol. 709. Núm. 1-3. Pag. 1-10

Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
Origin and Evaluation of the Four-Spin Operators in Magnetic Lattices. En: Physical Review B: Condensed Matter and Materials Physics. 2004. Vol. 69. Núm. 9

Angeli, Celestino, Jiménez Calzado, Mª Carmen, Cimiraglia, Renzo, Evangelisti, Stefano, Mayneau, D.:
Multiple Complete Active Space Self-Consistent Field Solutions. En: Molecular Physics. 2003. Vol. 101. Núm. 13. Pag. 1937-1944

Angeli, Celestino, Jiménez Calzado, Mª Carmen, Cimiraglia, Renzo, Evangelisti, Stefano, Guihery, Nathalie, et. al.:
The Use of Local Orbitals in Multireference Calculations. En: Molecular Physics. 2003. Vol. 101. Núm. 9. Pag. 1389-1398

Jiménez Calzado, Mª Carmen, De Graaf, Coen, Bordas, Esther, Caballol, Rosa, Malrieu, J.P.:
Four-Spin Cyclic Exchange in Spin Ladder Cuprates. En: Physical review. B, Condensed Matter. 2003. Vol. 67. Núm. 13. Pag. 132409-1-132409-4

Angeli, Celestino, Jiménez Calzado, Mª Carmen, Cimiraglia, Renzo, Evangelisti, Stefano, Guihery, Nathalie, et. al.:
Meeting-Abstract: Localized Orbitals in a Multireference Context. En: Journal of Computational Methods in Sciences and Engineering. 2003. Vol. 3. Pag. 1-5

Jiménez Calzado, Mª Carmen, Evangelisti, Stefano, Mayneau, D.:
Multi-Reference Configuration Interaction Using Localized Orbitals: a Test Study on Hn. En: Journal of Molecular Structure: Theochem. 2003. Vol. 621. Núm. 1-2. Pag. 51-58

Jiménez Calzado, Mª Carmen, Evangelisti, Stefano, Mayneau, D.:
Local Orbitals for the Truncation of Inactive Space: Application to Magnetic Systems. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2003. Vol. 107. Núm. 38. Pag. 7581-7588

Mayneau, D., Evangelisti, Stefano, Guihery, Nathalie, Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
Direct Generalization of Local Orbitals for Multireference Treatment and Subsequent Uses for the Calculation of the Correlation Energy. En: The Journal of Chemical Physics. 2002. Vol. 116. Pag. 10060-10068

Jiménez Calzado, Mª Carmen, Cabrero, Jesus, Malrieu, J.P., Caballol, Rosa:
Analysis of the Magnetic Coupling in Binuclear Complexes. II. Derivation of Valence Effective Hamiltonian from AB Initio CI and DFT Calculations. En: The Journal of Chemical Physics. 2002. Vol. 116. Núm. 10. Pag. 3985-4000

Jiménez Calzado, Mª Carmen, Cabrero, Jesus, Malrieu, J.P., Caballol, Rosa:
Analysis of the Magnetic Coupling in Binuclear Complexes. I. Physics of the Coupling. En: The Journal of Chemical Physics. 2002. Vol. 116. Núm. 7. Pag. 2728-2747

Cabrero, Jesus, Jiménez Calzado, Mª Carmen, Mayneau, D., Malrieu, J.P., Caballol, Rosa:
Metal-Ligand Delocalization in Magnetic Orbitals of Binuclear Complexes. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2002. Vol. 106. Núm. 35. Pag. 8146-8155

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
Modeling Alkali Atoms Deposition on Tio2 (110) Surface. En: The Journal of Physical Chemistry B. 2001. Vol. 105. Núm. 9. Pag. 1794-1798

Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
AB Initio Determination of an Extended Heisenberg Hamiltonian in Cuo2 Layers. En: European Physical Journal B. Condensed Matter and Complex Systems. 2001. Vol. 21. Pag. 375-381

Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
Proposal of an Extended T-J Hamiltonian for High-Tc Cuprates from AB Initio Calculations on Embedded Clusters. En: Physical review. B, Condensed Matter. 2001. Vol. 63. Pag. 214520-214533

Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
Comparison Between Explicitly Correlated and Density Functional Theory Calculations in Mixed-Valence Model Systems. En: Chemical Physics Letters. 2000. Vol. 317. Núm. 3-5. Pag. 404-413

Fernández Sanz, Javier, Jiménez Calzado, Mª Carmen, Márquez Cruz, Antonio M.:
DFT Versus CI Determination of the Electron-Transfer Matrix Element in Some Case Examples. En: International Journal of Quantum Chemistry. 2000. Vol. 76. Núm. 3. Pag. 458-463

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier, Malrieu, J.P.:
Accurate AB Initio Determination of Magnetic Interactions and Hopping Integrals in La2-Xsrxcuo4 Systems. En: The Journal of Chemical Physics. 2000. Vol. 112. Núm. 11. Pag. 5158-5167

Jiménez Calzado, Mª Carmen, Malrieu, J.P., Cabrero, Jesus, Caballol, Rosa:
Excitation Energy Dedicated Molecular Orbitals. Method and Applications to Magnetic Systems. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2000. Vol. 104. Pag. 11636-11643

Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Fernández Sanz, Javier:
Theoretical Analysis of K Adsorption on Tio2(110) Rutile Surface. En: The Journal of Physical Chemistry B. 1999. Vol. 103. Núm. 3. Pag. 480-486

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier, Malrieu, J.P., Illas, Francesc:
AB Initio Systematic Determination of the T-J Effective Hamiltonian Parameters for Superconducting CU-Oxides. En: Chemical Physics Letters. 1999. Vol. 307. Núm. 1-2. Pag. 102-108

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier, Moreira, I.P.R., Malrieu, J.P., Ben Amor, N., et. al.:
Local Character of Magnetic Coupling in Ionic Solids. En: Physical review. B, Condensed Matter. 1999. Vol. 59. Núm. 10

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
First Principles Study of Na Adsorption on Tio2 (110) Surface. En: International Journal of Quantum Chemistry. 1998. Vol. 70. Núm. 2. Pag. 351-357

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
AB Initio Calculations of the Electron-Transfer Matrix Element in CU-I-CU-II Mixed-Valence Compounds. En: Journal of Physics and Chemistry of Solids. 1998. Vol. 120. Núm. 5. Pag. 1051-1061

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
Molecular Dynamics Simulations of the Mgo(001) Surface Hydroxylation. En: The Journal of Chemical Physics. 1998. Vol. 108. Núm. 10. Pag. 4219-4225

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
Molecular Dynamics Simulations of Na Deposition on the Tio2(110) Surface. En: Surface science. 1998. Vol. 409. Núm. 1. Pag. 92-100

Fernández Sanz, Javier, Rabaa, H, Poveda, Flor Marina, Márquez Cruz, Antonio M., Jiménez Calzado, Mª Carmen:
Meeting-Abstract: Theoretical Models for Gamma -al/Sub 2/o/Sub 3/ (110) Surface Hydroxylation: an AB Initio Embedded Cluster Study. En: International Journal of Quantum Chemistry. 1998. Vol. 70. Núm. 2. Pag. 359-365

Jiménez Calzado, Mª Carmen, Malrieu, J.P., Fdez. Sanz, Javier:
Physical Factors Governing the Amplitude of the Transfer Integral in Mixed Valence Compounds. En: Journal of physical chemistry (1952). 1998. Pag. 3659-3667

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
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. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 1997. Vol. 101. Núm. 9. Pag. 1716-1721

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
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. En: Journal of Molecular Structure: Theochem. 1997. Vol. 390. Pag. 61-65

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
An AB Initio Study of the Ch2o Adsorption on the Mgo (100) Surface. Effects of Replacing the Active Mg2+ Ion by Different Metallic Cations. En: Journal of Molecular Structure. 1997. Vol. 390. Núm. 1-3. Pag. 177-181

Jiménez Calzado, Mª Carmen, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fernández Sanz, Javier:
A Theoretical Study of the Na-Tio2 (001) Rutile Interaction. En: Journal of Molecular Catalysis A: Chemical. 1997. Vol. 119. Núm. 1-3. Pag. 135-142

Jiménez Calzado, Mª Carmen:
Improving the Calculation of Magnetic Coupling Constants in MRPT Methods

Aportaciones a Congresos
Jiménez Calzado, Mª Carmen:
Unified mechanism of the magnetostructural transitions in copper-nitroxide based switchable molecular magnets. Sesión plenaria en Congreso. Computation and Understanding in Quantum Molecular Science. Toulouse. 2019

Jiménez Calzado, Mª Carmen:
Exploring the electronic structure and magnetic properties of molecular devices based on hybrid organicinorganic systems. Sesión plenaria en Congreso. 5th International Conference on Materials Science. Valdivia (Chile). 2019

Jiménez Calzado, Mª Carmen:
Hybrid organic-inorganic magnetic systems. Sesión plenaria en Congreso. Theoretical Studies of Magnetic Systems: Methodological developments and applications. Toulouse. 2018

Jiménez Calzado, Mª Carmen:
Giant ferromagnetic p-d interaction in iron-phthalocyanine molecule: magnetism in hybrid organicinorganic systems. Ponencia en Congreso. 2nd European Conference on Molecular Spintronics (EcMols 2018). Peñiscola. 2018

Jiménez Calzado, Mª Carmen:
Wavefunction analysis of magnetic properties of polynuclear transition metal compounds. Sesión plenaria en Congreso. VII Encuentro Nacional de Químicos Teóricos y Computacionales (ENQTC) y la IV Escuela Colombiana de Teoría y Computación en las Ciencias Moleculares (ECTCCM). Barranquilla (Colombia). 2018

Jiménez Calzado, Mª Carmen:
Magnetic interactions in hybrid organic-inorganic compounds: salts containing [Ni(dmit)2]- radical anions. Ponencia en Congreso. IX European Workshop on Molecular Magnetism (Jujols IX). Tortosa. 2017

Jiménez Calzado, Mª Carmen:
Mechanisms of spin transitions on copper-nitroxide based molecular magnets. Sesión plenaria en Congreso. 10th congress on Electronic Structure: Principles and Applications (ESPA2016). Castellon. 2016

Jiménez Calzado, Mª Carmen:
Spin transitions on copper-nitroxide-based molecular magnets. Ponencia en Congreso. European Workshop on Theoretical approaches of Molecular Magnetism JUJOLS VIII. Bages (Francia). 2015

Jiménez Calzado, Mª Carmen:
Magnetic interactions in polynuclear transition metal systems from wave function based methods. Ponencia en Congreso. VIIIth Congress on Electronic Structure: Principles and Applications. ESPA 201. . Barcelona. 2012

Jiménez Calzado, Mª Carmen:
Polynuclear transition metal systems studied with extended CI calculations. Ponencia en Congreso. Symposium to honor Ria Broer: ¿Quantum Chemistry in the Solid State: Magnetic coupling and excited states¿. Groningen (Holland). 2012

Zapata, Jhon Enrique, Caballol, Rosa, Jiménez Calzado, Mª Carmen:
Dioxygen Activation by Copper Complexes from Difference-Dedicated CI Calculations. Comunicación en congreso. Electronic Structure Principles and Applications Espa 2010. Oviedo, Spain. 2010. Electronic Structure Principles and Applications Espa 2010. 132. 132

Jiménez Calzado, Mª Carmen, Maynau, Daniel:
Evaluating All Magnetic Parameters on Cu4o4 Cubane-Like Systems from Truncated CI Calculations. Comunicación en congreso. IV International Conference on Molecular Materials. Montpellier, Francia. 2010. IV International Conference on Molecular Materials Molmat 2010. 148. 148

Ferreti, Valeria, Molinari, a, Angeli, Celestino, Spizzo, Federico, Jiménez Calzado, Mª Carmen, et. al.:
Structure and Magnetic Properties of Dinuclear and Trinuclear Copper(II) Triethanolamine Complexes. Comunicación en congreso. 2nd Meeting of the Italian and Spanish Crystallographic Associations. Oviedo. 2010. 2nd Meeting of the Italian and Spanish Crystallographic Associations (Misca II). 140. 140

Jiménez Calzado, Mª Carmen, Champagne, Benoit:
Magnetism, Non-Linear Optics and Open-Shell Diradical Systems. Poster en Congreso. Electronic Structure: Principles and Applications 2008. Palma de Mallorca (Spain). 2008. Espa 2008: Electronic Structure: Principles and Applications. P43. P43

Jiménez Calzado, Mª Carmen, Malrieu, J.P., Maynau, Daniel:
Approaches to Dealing With High-Sized Polynuclear Systems With AB Initio Methods. Conferencia Congreso no publicada. International Conference of Computational Methods in Sciences and Enginnering ICCMSE 2007. Corfu, Grecia. 2007. International Conference of Computational Methods in Sciences and Enginnering ICCMSE 2007. 291. 294

Jiménez Calzado, Mª Carmen:
Modelling High Nuclearity Mixed-Valence Magnetic Clusters. Poster en Congreso. ¿X 10th International Conference on Molecule-Based Magnets . Victoria, Canada. 2006. 10th International Conference on Molecule-Based Magnets. 0. 0

Jiménez Calzado, Mª Carmen:
The Magnetic Properties of Polyoxovanadates. Comunicación en congreso. Workshop ¿Models and Theory for Molecular Magnetism¿. Lyon (Francia). 2006. Workshop ¿Models and Theory for Molecular Magnetism¿. 0. 0

Jiménez Calzado, Mª Carmen, Cruz Hernández, Norge, Fdez. Sanz, Javier:
Band Structure of Non-Stoichiometric Rutile (110) Tio2 Surface from First Principles Calculations. Poster en Congreso. Espa 2004. Valladolid. 2004. Espa 2004 Electronic Structure: Principles and Applications. A68. A68

Jiménez Calzado, Mª Carmen:
Dealing With the AB Initio Determination of Magnetic Couplings and Hopping. Poster en Congreso. Espa2002 International Conference on Electronic Structure: Principles and Applications. 2002. Espa2002 International Conference on Electronic Structure: Principles and Applications. 0. 0

Jiménez Calzado, Mª Carmen:
Tools to Deal With Magnetism and Charge Transfer in Poynuclear Systems. Comunicación en congreso. International Conference on Molecule-Based Magnets Icmm 2002. 2002. VII International Conference on Molecule-Based Magnets Icmm 2002. 0. 0

Jiménez Calzado, Mª Carmen:
Magnetism and Charge Transfer in Poynuclear Systems. Comunicación en congreso. Cecam-Esf/Mm Workshop Electronic Structure Approaches to the Magnetic Behavior of Molecular-Based Materials : from the Molecule to the Solid. Lyon, Francia. 2002. Cecam-Esf/Mm Workshop Electronic Structure Approaches to the Magnetic Behavior of Molecular-Based Materials : from the Molecule to the Solid. 0. 0

Jiménez Calzado, Mª Carmen:
Magnetismo y Transferencia Electronica en Sistemas Polinucleares. Comunicación en congreso. CongrÈs Des Chimistes Théoriciens D'expression Latine. Chitel 2001. Toulouse,Francia. 2001. CongrÈs Des Chimistes Théoriciens D¿Expression Latine. Chitel 2001. 0. 0

Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
Magnétisme, Transfert de Charge Et Répulsion de Trous Dans Les Cuprates Supraconducteurs. Comunicación en congreso. Colloque Oxydes À Propriétés Remarquables. Ordre de Spins, Ordre de Charges Et PhénomÈnes Coopératifs. Bombannes, Francia. 2001. Colloque Oxydes À Propriétés Remarquables. Ordre de Spins, Ordre de Charges Et PhénomÈnes Coopératifs. 0. 0

Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
AB Initio Determination of Effective Interactions in High-Tc Superconductors. Poster en Congreso. Third European Conference on Computational Chemistry. Budapest. 2000. Third European Conference on Computational Chemistry. 0. 0

Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
Magnetic Coupling and Hopping Integrals in Hole-Doped High-Tc Superconductors. Poster en Congreso. International Congress of Quantum Chemistry. Menton, Francia. 2000. Xth International Congress of Quantum Chemistry. 0. 0

Caballol, Rosa, Cabrero, Jesus, Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
Excitation Energy Dedicated Molecular Orbitals : Method and Applications to Magnetic Systems. Poster en Congreso. International Conference on Electronic Structure: Prediction and Applications. San Sebastian. 2000. International Conference on Electronic Structure: Prediction and Applications. 0. 0

Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
Effective Interactions in Hole-Doped High-Tc Cuprates from AB Initio Embedded Cluster Calculations. Poster en Congreso. Esf Workshop ¿Theoretical Approaches to Molecular Magnetism. Viena, Austria. 2000. Esf Workshop ¿Theoretical Approaches to Molecular Magnetism (Tamm). 0. 0

Malrieu, J.P., Jiménez Calzado, Mª Carmen:
Examining the Validity of the T-J Model for Superconducting Lattices from AB Initio Calculations on Embedded Clusters. Conferencia Congreso no publicada. Third European Conference on Computational Chemistry. Budapest. 2000. Third European Conference on Computational Chemistry. 0. 0

Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
Approche de la Physique Des Cuprates Supraconducteurs : RÔle Du Magnétisme, Transfert de Charge Et Répulsion de Trous. Comunicación en congreso. Rencontre Des Chimistes Théoriciens Francophones. Gruissan, Francia. 2000. 7Ème Rencontre Des Chimistes Théoriciens Francophones. 0. 0

Jiménez Calzado, Mª Carmen:
Comparison Between AB Initio and DFT Evaluations of the Transfer Interaction in Mixed-Valence Compounds. Conferencia Congreso no publicada. International TMR Meeting on Quantum Chemistry of the Excited State. Dresden, Alemania. 2000. International TMR Meeting on Quantum Chemistry of the Excited State. 0. 0

Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
AB Initio Analysis of the Hole-Hole Repulsions and Transferability of T and J Pa Rameters in Doped Cuprates. Poster en Congreso. Excited States in Molecules and Solids. Interplay Between Experiment and Theory. Tarragona. 1999. Excited States in Molecules and Solids. Interplay Between Experiment and Theory. 0. 0

Jiménez Calzado, Mª Carmen, Malrieu, J.P.:
Effective Interactions in Doped Magnetic Materials. Conferencia Congreso no publicada. Theoretical Aspects of Molecular Magnetism. Knokke-Zoute, Belgica. 1999. Theoretical Aspects of Molecular Magnetism. 0. 0

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
Modelling Interactions Between Alkali Metals and Tio2 (110) Rutile Surface. Poster en Congreso. Metal-Ligand Interactions in Chemistry, Physics and Biology. Cetraro, Italia. 1998. Metal-Ligand Interactions in Chemistry, Physics and Biology. 0. 0

Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Small Polarons in Non.stoichiometric Rutile Tio2: Electron Transfer Reactions in Solid State. Poster en Congreso. Metal-Ligand Interaction in Chemistry, Physics and Biology. Cetraro, Italia. 1998. Metal-Ligand Interaction in Chemistry, Physics and Biology. 0. 0

Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
Hopping Conductivity in Non-Stoichiometric Rutile Tio2. Poster en Congreso. Workshop on Computational Chemistry. Miraflores de la Sierra (España). 1998. Workshop on Computational Chemistry. 0. 0

Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
A Theoretical Approach for Understanding the Hopping Conductivity in Solid State. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. Tarragona. 1998. 7th International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. 0. 0

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
Promotion of the (110) Rutile Surface by Alkaly Metals. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. Tarragona. 1998. 7th International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. 0. 0

Fdez. Sanz, Javier, Rabaa, H, Poveda, Flor Marina, Jiménez Calzado, Mª Carmen, Márquez Cruz, Antonio M.:
Cluster Models for the (110) Gamma-Al2o3 Surface. AB Initio Study of the Gamma-Al2o3 Hydroxylation. Poster en Congreso. International Congress of Quantum Chemistry. Atlanta, USA. 1997. 9th International Congress of Quantum Chemistry. 281. 281

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
Na Adsorption on (110) Rutile Surface. a Model from AB Initio and Molecular Dyna Mics. Poster en Congreso. Total Energy Methods to Study the Dynamics of Surface Processes. Corfu, Grecia. 1997. Total Energy Methods to Study the Dynamics of Surface Processes. 0. 0

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
Molecular Dynamics of the Mgo(100) Surface. Poster en Congreso. Euroconference on Total Energy Methods to Study the Dynamics of Surface Processes. Corfu (Grecia). 1997. Euroconference on Total Energy Methods to Study the Dynamics of Surface Processes. 0. 0

Fdez. Sanz, Javier, Oviedo López, Jaime, Jiménez Calzado, Mª Carmen:
Molecular Dynamics Simulations of the Mgo (100) Surface Hydroxylation. Comunicación en congreso. Symposium on Quantum Theory and Simulation of Bulk, Surface and Interface Phenomena. Raleigh, USA. 1997. Symposium on Quantum Theory and Simulation of Bulk, Surface and Interface Phenomena. 0. 0

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
First Principles Study of Na Adsorption on Tio2 (110) Surface. Comunicación en congreso. International Congress of Quantum Chemistry. Atlanta, USA. 1997. 9th International Congress of Quantum Chemistry. 0. 0

Jiménez Calzado, Mª Carmen, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
A Theoretical Study of the Na-Tio2 (001) Rutile Interaction. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Tarragona, España. 1996. 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis. 0. 0

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Tratamiento AB Initio de Fenomenos Localizados en Oxidos Metalicos Mediante Modelos Discretos. Comunicación en congreso. Taller Iberoamericano de Catalisis Computacional Cyted V.4. Cartagena de Indias (Colombia). 1995. II Taller Iberoamericano de Catalisis Computacional Cyted V.4. 0. 0

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Estudio AB Initio de las Propiedades Acido-Base de la Superficie del Mgo Puro y Modificado con Cationes Metalicos. Comunicación en congreso. Congreso Internacional de Quimicos Teoricos de Expresion Latina Quitel95. Pucon (Chile). 1995. XXII Congreso Internacional de Quimicos Teoricos de Expresion Latina Quitel95. 0. 0

Vicerrectorado de Investigación. Universidad de Sevilla. Pabellón de Brasil. Paseo de las Delicias s/n. Sevilla