MARIA DEL CARMEN JIMENEZ CALZADO

Categoría
Catedrático de Universidad

Contacto

Correo electrónico

Departamento

Área
Química Física

Investigación

Proyectos y contratos de investigación

SIMULACIÓN DE CATALIZADORES: ESTRUCTURA Y REACTIVIDAD DE METALES SOPORTADOS SOBRE ÓXIDOS Y NITRUROS METÁLICOS (MAT2002-00576 - Investigador/a)
QUIMICA TEORICA (FQM132 - Investigador/a)
ACCIONES COORDINADAS FQM132-TEP106 (FQM132 - Investigador/a)
QUIMICA TEORICA (FQM132 - Investigador/a)
QUÍMICA TEÓRICA (FQM-132 - Investigador/a)
SIMULACIÓN DE CATALIZADORES: METALES SOPORTADOS EN ÓXIDOS DE ALUMINIO, TITANIO Y CERIO (MAT2005-01872 - Investigador/a)
ESTRATEGIAS PARA EL ESTUDIO TEÓRICO DE MATERIALES MOLECULARES POLINUCLEARES Y SUS PROPIEDADES ELÉCTRICAS Y MAGNÉTICAS (CTQ2008-06644-C02-02 - Responsable)
SIMULACION DE CATALIZADORES: MODELOS DE ADSORCION Y REACTIVIDAD EN SUPERFICIES DE OXIDOS METALICOS (DGYCIT, PB95-1247 - Investigador/a)
SIMULACION DE CATALIZADORES: DEPOSICION DE METALES SOBRE SUPERFICIES DE OXIDOS METALICOS (DGES, PB98-1125 - Investigador/a)
MODELS OF ADSORPTION ON METAL OXIDES (ERBCT1-CT94-0064 - Investigador/a)
DISPOSITIVOS MOLECULARES DESDE EL PUNTO DE VISTA DE LA QUIMICA CUANTICA (PGC2018-101689-B-I00 - Investigador Principal Consolidado)
Transiciones de Spin, Fotomagnetismo y Conductividad en Materiales Multifuncionales: Estructura Electrónica, Mecanismos de Transición y Activación Ópt (CTQ2015-69019-P - Responsable)
Establishment of an international research group for the study and characterization of molecular magnets (Proj. 28028 - Investigador/a)
Estancias de movilidad de profesores e investigadores extranjeros en centros españoles (SB2009-0184 - Responsable)
Modelizacion ab initio de materiales magneticos polinucleares:evaluacion de interacciones locales y simulacion de propiedades colectivas (CTQ2009-07767 - Responsable)
Modelizacion ab initio de materiales magneticos polinucleares:evaluacion de interacciones locales y simulacion de propiedades colectivas (CTQ2009-07767 - Responsable)

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. Pág. 237-252. INSTITUTO DE CIENCIAS DE LA EDUCACION DE LA UNIVERSIDAD DE SEVILLA. INSTITUTO DE CIENCIAS DE LA EDUCACION DE LA UNIVERSIDAD DE SEVILLA. 2007.
Jiménez-Calzado, Mª Carmen:
El Proyecto de Investigación Como Herramienta Pedagógica en la Formación de los Alumnos de Ciencias Químicas.. Pág. 237-252. En: I. Instituto de Ciencias de la Educacion. Vicerrectorado de Docencia. U.Sevilla. Instituto de Ciencias de la Educacion. Vicerrectorado de Docencia. U.Sevilla. 2007.
Jiménez-Calzado, Mª Carmen;Oviedo-López, Jaime;San Miguel-Barrera, Miguel Angel:
INICIACIÓN A LA INVESTIGACIÓN PARA ALUMNOS DE LA LICENCIATURA DE CIENCIAS QUÍMICAS. Pág. 291-301. En: II. INSTITUTO DE CIENCIAS DE LA EDUCACION DE LA UNIVERSIDAD DE SEVILLA. INSTITUTO DE CIENCIAS DE LA EDUCACION DE LA UNIVERSIDAD DE SEVILLA. 2006.
Jiménez-Calzado, Mª Carmen:
QUÍMICA CUÁNTICA Y PROCESOS CON ELECTRONES DESAPAREADOS: TRANSFERENCIA ELECTRÓNICA Y ACOPLAMIENTO MAGNÉTICO. Pág. 393-407. REAL ACADEMIA SEVILLANA DE CIENCIAS. REAL ACADEMIA SEVILLANA DE CIENCIAS. 2005.

Participación en congresos

Jiménez-Calzado, Mª Carmen:
2nd European Conference on Physical Chemistry (ECPC-2017). Borgo, Corsica (Francia). 2017

Asistencia a congresos

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:
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:
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 (. Barranquilla (Colombia). 2018
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:
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:
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
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 2012. . BARCELONA. 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 () (.2010.OVIEDO, SPAIN). OVIEDO, SPAIN. 2010
Ferreti-,Valeria;Molinari-,A;Angeli-, Celestino;Spizzo-,Federico;Jiménez-Calzado, Mª Carmen;Sharma-,R.P.;Saini-,A;Singh-,S:
STRUCTURE AND MAGNETIC PROPERTIES OF DINUCLEAR AND TRINUCLEAR COPPER(II) TRIETHANOLAMINE COMPLEXES. Comunicación en congreso. 2ND MEETING OF THE ITALIAN AND SPANISH CRYSTALLOGRAPHIC ASSOCIATIONS () (.2010.OVIEDO). OVIEDO. 2010
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 () (.2010.MONTPELLIER, FRANCIA). MONTPELLIER, FRANCIA. 2010
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
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 () (.2007.CORFU, GRECIA). CORFU, GRECIA. 2007
Jiménez-Calzado, Mª Carmen:
THE MAGNETIC PROPERTIES OF POLYOXOVANADATES. Comunicación en congreso. WORKSHOP ¿MODELS AND THEORY FOR MOLECULAR MAGNETISM¿. () (.2006.LYON (FRANCIA)). LYON (FRANCIA). 2006
Jiménez-Calzado, Mª Carmen:
MODELLING HIGH NUCLEARITY MIXED-VALENCE MAGNETIC CLUSTERS. Poster en Congreso. ¿X 10TH INTERNATIONAL CONFERENCE ON MOLECULE-BASED MAGNETS () (.2006.VICTORIA, CANADA). VICTORIA, CANADA. 2006
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 () (.2004.VALLADOLID). VALLADOLID. 2004
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.SEVILLA). . 2002
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 (7.2002.VALENCIA). . 2002
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. (.2002.L. LYON, FRANCIA. 2002
Jiménez-Calzado, Mª Carmen:
MAGNETISMO Y TRANSFERENCIA ELECTRONICA EN SISTEMAS POLINUCLEARES.. Comunicación en congreso. CONGRÈS DES CHIMISTES THÉORICIENS D'EXPRESSION LATINE. CHITEL 2001 (.2001.TOULOUSE,FRANCIA). TOULOUSE,FRANCIA. 2001
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 (.2001.BOMBANNES, FRANCIA). BOMBANNES, FRANCIA. 2001
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. (7.2000.GRUISSAN, FRANCIA). GRUISSAN, FRANCIA. 2000
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 (.2000.DRESDEN, ALEMANIA). DRESDEN, ALEMANIA. 2000
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 (TAMM). (.2000.VIENA, AUSTRIA). VIENA, AUSTRIA. 2000
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. (.2000.SAN SEBASTIAN). SAN SEBASTIAN. 2000
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. (3.2000.BUDAPEST). BUDAPEST. 2000
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. (3.2000.BUDAPEST). BUDAPEST. 2000
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 (10.2000.MENTON, FRANCIA). MENTON, FRANCIA. 2000
Jiménez-Calzado, Mª Carmen;Malrieu-, J.P.:
EFFECTIVE INTERACTIONS IN DOPED MAGNETIC MATERIALS.. Conferencia Congreso no publicada. THEORETICAL ASPECTS OF MOLECULAR MAGNETISM. (.1999.KNOKKE-ZOUTE, BELGICA). KNOKKE-ZOUTE, BELGICA. 1999
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 (.1999.TARRAGONA). TARRAGONA. 1999
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 (.1998.CETRARO, ITALIA). CETRARO, ITALIA. 1998
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 (7.1998.TARRAGONA). TARRAGONA. 1998
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 (.1998.CETRARO, ITALIA). CETRARO, ITALIA. 1998
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 (7.1998.TARRAGONA). TARRAGONA. 1998
Jiménez-Calzado, Mª Carmen;Fdez. Sanz, Javier:
HOPPING CONDUCTIVITY IN NON-STOICHIOMETRIC RUTILE TIO2. Poster en Congreso. WORKSHOP ON COMPUTATIONAL CHEMISTRY (.1998.MIRAFLORES DE LA SIERRA (ESPAÑA)). MIRAFLORES DE LA SIERRA (ESPAÑA). 1998
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. (.1997.CORFU, GRECIA). CORFU, GRECIA. 1997
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 (.1997.CORFU (GRECIA)). CORFU (GRECIA). 1997
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 (.1997.RALEIGH, USA). RALEIGH, USA. 1997
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 (9.1997.ATLANTA, USA). ATLANTA, USA. 1997
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 (9.1997.ATLANTA, USA). ATLANTA, USA. 1997
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 (6.1996.TARRAGONA, ESPAÑA). TARRAGONA, ESPAÑA. 1996
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 (2.1995.CARTAGENA DE INDIAS (COLOMBIA)). CARTAGENA DE INDIAS (COLOMBIA). 1995
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 (22.1995.PUCON (CHILE)). PUCON (CHILE). 1995

Artículos publicados

Villalba, Julia;Jiménez-Calzado, Mª Carmen;M. Pérez, Emilio;Burzurí, Enrique;Develioglu, Aysegul;Montenegro, Nicolas;Sanchez-De Armas, Mª Del Rocío;Gamonal, Arturo;Rial, Eduardo;García-hernández, Mar;Ruiz-gonzalez, Luisa;Sánchez Costa, José:
Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules. Nature Communications. 2021. Vol: 12. Núm: 1578. 10.1038/s41467-021-21791-3.
Montenegro, Nicolas;Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen;Cárdenas-jirón, Gloria;Borges-martinez, Merlys:
A photo-induced spin-crossover based molecular switching device operating at room temperature. Dalton Transactions. 2021. DOI: 10.1039/d1dt00078k.
Martínez, Carlos;Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen:
Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface. The Journal of Chemical Physics. 2020.
Montenegro, Nicolas;Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen:
The deposition of the spin crossover Fe(II)¿pyrazolylborate complex on Au(111) surface at molecular level. Chemistry: A European Journal. 2020. https://doi.org/10.1002/chem.202003520.
Zapata, Jhon;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.. Dalton Transactions. 2019. Vol: 48. 10.1039/C9DT03102B.
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. Inorganic Chemistry Frontiers. 2019. Vol: 6. 10.1039/c9qi00129h.
Jiménez-Calzado, Mª Carmen:
Light-Induced Control of the Spin Distribution on Cu¿Dithiolene Complexes. Molecules. 2019. Vol: 24. 10.3390/molecules24061088.
Montenegro, Nicolas;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. The Journal of Physical Chemistry C. 2019. Vol: 123. Pág. 28359-28369. 10.1021/acs.jpcc.9b08046.
Zapata, Jhon;Jiménez-Calzado, Mª Carmen:
Light-Induced Control of the Spin Distribution on Cu¿Dithiolene Complexes: A Correlated Ab Initio Stud. Molecules. 2019. Vol: 24.
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].. Inorganic Chemistry: including bioinorganic chemistry. 2018. Vol: 57. Núm: 12. Pág. 7077-7089. 10.1021/acs.inorgchem.7b03240.
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. Chemistry: A European Journal. 2018. https://doi.org/10.1002/chem.201803962.
Montenegro, 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. New Journal of Chemistry. 2018. Vol: 42. 10.1039/c8nj02793e.
Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen:
Evaluation of the Giant Ferromagnetic ¿¿d Interaction in Iron-Phthalocyanine Molecule. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2018. Vol: 122. Núm: 6. Pág. 1678-1690. 10.1021/acs.jpca.7b11356.
Jung, Julie;Puget, Marin;Cador, Olivier;Bernot, Kevin;Jiménez-Calzado, Mª Carmen;LE GUENNIC, BORIS:
Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals. Inorganic Chemistry: including bioinorganic chemistry. 2017. Vol: 56. 10.1021/acs.inorgchem.6b02952.
Zapata-Rivera, Jhon Enrique;Maynau, Daniel;Jiménez-Calzado, Mª Carmen:
Evaluation of the Magnetic Interactions in Salts Containing [Ni(dmit)2]¿ Radical Anions. Chemistry of Materials. 2017. Vol: 29. Pág. 4317-4329.
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. App. Physical Chemistry Chemical Physics. 2016. Vol: 18. 10.1039/c6cp03234f.
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 Calculat. Inorganic Chemistry: including bioinorganic chemistry. 2015. Vol: 54. acs.inorgchem.5b00794.
Ozarowski, Andrew;Jiménez-Calzado, Mª Carmen;Sharma, Raj Pal;Kumar, Santosh;Jezierska, Julia;Angeli, Celestino;Spizzo, Federico;Ferretti, Valeria:
Metal¿Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural. Inorganic Chemistry: including bioinorganic chemistry. 2015. Vol: 54. cs.inorgchem.5b02199.
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. Physical Chemistry Chemical Physics. 2015. Vol: 17. 10.1039/c4cp05127k.
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. Chemistry: A European Journal. 2014. Vol: 20.
Jiménez-Calzado, Mª Carmen:
Magnetic Interactions in Molecules and Highly Correlated Materials:Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamilt. Chemical Reviews. 2014. Vol: 114. Pág. 429-492. dx.doi.org/10.1021/cr300500z.
Jiménez-Calzado, Mª Carmen;Evangelisti-, Stefano:
Exchange interactions in [2 × 2] Cu(II) grids: on the reliability of the fitting spin models. Dalton Transactions. 2014. Vol: 43. Pág. 2988-2996.
Jiménez-Calzado, Mª Carmen:
Magnetic behaviour vs. structural changes in an isomeric series of binuclear copper(II) complexes: an experimental and theoretical study. New Journal of Chemistry. 2014. Vol: 38. 10.1039/c3nj01080e.
Jiménez-Calzado, Mª Carmen;Ben Amor, Nadia;Maynau, Daniel:
Magnetic Coupling Constants of Self-Assembled CuII [33] Grids: Alternative Spin Model from Theoretical Calculations. Chemistry: A European Journal. 2014. Vol: 20.
Jiménez-Calzado, Mª Carmen:
Improving the Calculation of Magnetic Coupling Constants in MRPT Methods. 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. Journal of Computational Chemistry. 2014. Vol: 35.
Jiménez-Calzado, Mª Carmen:
On the Controversial Fitting of Susceptibility Curves of Ferromagnetic CuII Cubanes: Insights from Theoretical Calculations. 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 . 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. Journal of Computational Chemistry. 2012. Vol: 33. Pág. 1407-1415.
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. The Journal of Chemical Physics. 2012. Vol: 137.
Jiménez-Calzado, Mª Carmen:
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones. The Journal of Chemical Physics. 2012. Vol: 137.
Jiménez-Calzado, Mª Carmen;Monari-,A.;Evangelisti-, Stefano:
HEISENBERG BEHAVIOUR OF SOME C-BE COMPOUNDS: HOW WELL TRUNCATED-CI APPROACHES WORK. Journal of Computational Chemistry. 2011. Vol: 32. Pág. 315-324.
Jiménez-Calzado, Mª Carmen;Angeli-, Celestino;De Graaf-,Coen;Caballol-, Rosa:
ANALYSIS OF THE MAGNETIC COUPLING IN NITROXIDE ORGANIC SYSTEMS. Theoretical Chemistry Accounts. 2011. Vol: 128. Pág. 505-519.
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. The Journal of Chemical Physics. 2011. Vol: 135.
Zapata-,Jhon Enrique;Caballol-, Rosa;Jiménez-Calzado, Mª Carmen:
ELECTRONIC STRUCTURE AND RELATIVE STABILITY OF 1:1 CUO2 ADDUCTS FROM SELECTED CI CALCULATIONS. Journal of Computational Chemistry. 2011. Vol: 32. Pág. 1144-1158.
Terencio-,T;Bastardis-,Roland;Suaud-,Nicolas;Bonvoisin-,Jacques;Malrieu-, J.P.;Jiménez-Calzado, Mª Carmen;Guihery-,Nathalie:
PHYSICAL ANALYSIS OF THE THROUGH-LIGAND LONG-DISTANCE MAGNETIC COUPLING: SPIN-POLARIZATION VERSUS ANDERSON MECHANISM. Physical Chemistry Chemical Physics. 2011. Vol: 13. Pág. 12314-12320.
Caballol, Rosa;Jiménez-Calzado, Mª Carmen:
Comparing the peroxo/superoxo nature of the interaction between molecular O2 and b-diketiminato-copper and nickel complexes. 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. Physical Chemistry Chemical Physics. 2011. Vol: 13. Pág. 14617-14628.
Oms-,O.;Rota-,Jean-Baptiste;Norel-,L.;Rousseliere-,H.;Jiménez-Calzado, Mª Carmen;Train-,Cyrille;Robert-,Vincent:
BEYOND KAHN'S MODEL: SUBSTITUENT AND HETEROATOM INFLUENCE ON EXCHANGE INTERACTIONS IN A METAL-VERDAZYL COMPLEX. European Journal Of Inorganic Chemistry. 2010. Pág. 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. The Journal of Chemical Physics. 2010. Vol: 132. Pág. 154702-154702.
Jiménez-Calzado, Mª Carmen;Angeli-, Celestino;Caballol-, Rosa;Malrieu-, J.P.:
EXTENDING THE ACTIVE SPACE IN MULTIREFERENCE CONFIGURATION INTERACTION CALCULATIONS OF MAGNETIC COUPLING CONSTANTS. Theoretical Chemistry Accounts. 2010. Vol: 126. Pág. 185-196.
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. The Journal of Chemical Physics. 2009. Vol: 131. Pág. 044327-1-044327-14.
Jiménez-Calzado, Mª Carmen:
BIOMIMETIC TRINUCLEAR COPPER MIXED-VALENCE SYSTEMS: ELECTRONIC AND MAGNETIC PARAMETERS FROM AB INITIO CALCULATIONS. Molecular Simulation. 2009. Vol: 35. Núm: 12&13. Pág. 1057-1066.
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. Physical Review B: Condensed Matter and Materials Physics. 2008. Vol: 77. Núm: 4. Pág. 045118-1-045118-10.
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. Inorganic Chemistry: including bioinorganic chemistry. 2008. Vol: 47. Núm: 13. Pág. 5889-5901.
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. New Journal of Physics. 2007. Vol: 9. Pág. 369-1-369-25.
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. Journal of Computational Chemistry. 2007. Vol: 28. Núm: 1. Pág. 35-50.
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.. Analytical Chemistry. 2007. Vol: 79. Núm: 17. Pág. 6473-6479.
Jiménez-Calzado, Mª Carmen;Malrieu-, J.P.;Maynau-, Daniel:
APPROACHES TO DEALING WITH HIGH-SIZED POLYNUCLEAR SYSTEMS WITH AB INITIO METHODS. AIP Conference Proceedings. 2007. Vol: 963. Núm: 2. Pág. 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. Physical Review Letters. 2006. Vol: 97. Núm: 8. Pág. 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. Theoretical Chemistry Accounts. 2006. Vol: 116. Núm: 4-5. Pág. 535-548.
Angeli-, Celestino;Jiménez-Calzado, Mª Carmen;Cimiraglia-, Renzo;Malrieu-, J.P.:
A CONVENIENT DECONTRACTION PROCEDURE OF INTERNALLY CONTRACTED STATE-SPECIFIC MULTIREFERENCE ALGORITHMS. The Journal of Chemical Physics. 2006. Vol: 124. Núm: 23. Pág. 234109-1-234109-15.
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. International Journal of Quantum Chemistry. 2006. Vol: 106. Núm: 3. Pág. 609-622.
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. Journal of Electroanalytical Chemistry. 2005. Vol: 582. Núm: 1-2. Pág. 179-190.
Bordas-,Esther;De Graaf-,Coen;Caballol-, Rosa;Jiménez-Calzado, Mª Carmen:
ELECTRONIC STRUCTURE OF CACU2O3: SPIN LADDER VERSUS ONE-DIMENSIONAL SPIN CHAIN. Physical Review B: Condensed Matter and Materials Physics. 2005. Vol: 71. Núm: 4.
Evangelisti-, Stefano;Guihery-,Nathalie;Leininger-,Tierry;Malrieu-, J.P.;Maynau-, Daniel;Pitarch-Ruiz-,Jose-Vicente;Suaud-,Nicolas;Angeli-, Celestino;Cimiraglia-, Renzo;Jiménez-Calzado, Mª Carmen:
LOCAL ORBITALS FOR QUASI-DEGENERATE SYSTEMS. Journal of Molecular Structure: Theochem. 2004. Vol: 709. Núm: 1-3. Pág. 1-10.
Jiménez-Calzado, Mª Carmen;Malrieu-, J.P.:
ORIGIN AND EVALUATION OF THE FOUR-SPIN OPERATORS IN MAGNETIC LATTICES. Physical Review B: Condensed Matter and Materials Physics. 2004. Vol: 69. Núm: 9.
Jiménez-Calzado, Mª Carmen;Evangelisti-, Stefano;Mayneau-,D.:
LOCAL ORBITALS FOR THE TRUNCATION OF INACTIVE SPACE: APPLICATION TO MAGNETIC SYSTEMS. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2003. Vol: 107. Núm: 38. Pág. 7581-7588.
Angeli-, Celestino;Jiménez-Calzado, Mª Carmen;Cimiraglia-, Renzo;Evangelisti-, Stefano;Mayneau-,D.:
MULTIPLE COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD SOLUTIONS. Molecular Physics. 2003. Vol: 101. Núm: 13. Pág. 1937-1944.
Angeli-, Celestino;Jiménez-Calzado, Mª Carmen;Cimiraglia-, Renzo;Evangelisti-, Stefano;Guihery-,Nathalie;Leininger-,Tierry;Malrieu-, J.P.;Maynau-, Daniel;Pitarch-Ruiz-,Jose-Vicente;Sparta-,M:
THE USE OF LOCAL ORBITALS IN MULTIREFERENCE CALCULATIONS. Molecular Physics. 2003. Vol: 101. Núm: 9. Pág. 1389-1398.
Jiménez-Calzado, Mª Carmen;Evangelisti-, Stefano;Mayneau-,D.:
MULTI-REFERENCE CONFIGURATION INTERACTION USING LOCALIZED ORBITALS: A TEST STUDY ON HN. Journal of Molecular Structure: Theochem. 2003. Vol: 621. Núm: 1-2. Pág. 51-58.
Jiménez-Calzado, Mª Carmen;De Graaf-,Coen;Bordas-,Esther;Caballol-, Rosa;Malrieu-, J.P.:
FOUR-SPIN CYCLIC EXCHANGE IN SPIN LADDER CUPRATES. Physical review. B, Condensed Matter. 2003. Vol: 67. Núm: 13. Pág. 132409-1-132409-4.
Angeli-, Celestino;Jiménez-Calzado, Mª Carmen;Cimiraglia-, Renzo;Evangelisti-, Stefano;Guihery-,Nathalie;Malrieu-, J.P.;Mayneau-,D.:
LOCALIZED ORBITALS IN A MULTIREFERENCE CONTEXT.. Journal of Computational Methods in Sciences and Engineering. 2003. Vol: 3. Pág. 1-5.
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. The Journal of Chemical Physics. 2002. Vol: 116. Núm: 10. Pág. 3985-4000.
Cabrero-,Jesus;Jiménez-Calzado, Mª Carmen;Mayneau-,D.;Malrieu-, J.P.;Caballol-, Rosa:
METAL-LIGAND DELOCALIZATION IN MAGNETIC ORBITALS OF BINUCLEAR COMPLEXES. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2002. Vol: 106. Núm: 35. Pág. 8146-8155.
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.. The Journal of Chemical Physics. 2002. Vol: 116. Pág. 10060-10068.
Jiménez-Calzado, Mª Carmen;Cabrero-,Jesus;Malrieu-, J.P.;Caballol-, Rosa:
ANALYSIS OF THE MAGNETIC COUPLING IN BINUCLEAR COMPLEXES. I. PHYSICS OF THE COUPLING. The Journal of Chemical Physics. 2002. Vol: 116. Núm: 7. Pág. 2728-2747.
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. Physical review. B, Condensed Matter. 2001. Vol: 63. Pág. 214520-214533.
Jiménez-Calzado, Mª Carmen;Malrieu-, J.P.:
AB INITIO DETERMINATION OF AN EXTENDED HEISENBERG HAMILTONIAN IN CUO2 LAYERS. European Physical Journal B. Condensed Matter and Complex Systems. 2001. Vol: 21. Pág. 375-381.
San Miguel-Barrera, Miguel Angel;Jiménez-Calzado, Mª Carmen;Fernández-Sanz, Javier:
MODELING ALKALI ATOMS DEPOSITION ON TIO2 (110) SURFACE. The Journal of Physical Chemistry B. 2001. Vol: 105. Núm: 9. Pág. 1794-1798.
Jiménez-Calzado, Mª Carmen;Malrieu-, J.P.;Cabrero-,Jesus;Caballol-, Rosa:
EXCITATION ENERGY DEDICATED MOLECULAR ORBITALS. METHOD AND APPLICATIONS TO MAGNETIC SYSTEMS. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2000. Vol: 104. Pág. 11636-11643.
Jiménez-Calzado, Mª Carmen;Fernández-Sanz, Javier;Malrieu-, J.P.:
ACCURATE AB INITIO DETERMINATION OF MAGNETIC INTERACTIONS AND HOPPING INTEGRALS IN LA2-XSRXCUO4 SYSTEMS. The Journal of Chemical Physics. 2000. Vol: 112. Núm: 11. Pág. 5158-5167.
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. International Journal of Quantum Chemistry. 2000. Vol: 76. Núm: 3. Pág. 458-463.
Jiménez-Calzado, Mª Carmen;Malrieu-, J.P.:
COMPARISON BETWEEN EXPLICITLY CORRELATED AND DENSITY FUNCTIONAL THEORY CALCULATIONS IN MIXED-VALENCE MODEL SYSTEMS. Chemical Physics Letters. 2000. Vol: 317. Núm: 3-5. Pág. 404-413.
Jiménez-Calzado, Mª Carmen;Fernández-Sanz, Javier;Moreira-, I.P.R.;Malrieu-, J.P.;Ben Amor-, N.;Mayneau-,D.:
LOCAL CHARACTER OF MAGNETIC COUPLING IN IONIC SOLIDS. Physical review. B, Condensed Matter. 1999. Vol: 59. Núm: 10. Pág. R6593-R6596.
Jiménez-Calzado, Mª Carmen;San Miguel-Barrera, Miguel Angel;Fernández-Sanz, Javier:
THEORETICAL ANALYSIS OF K ADSORPTION ON TIO2(110) RUTILE SURFACE. The Journal of Physical Chemistry B. 1999. Vol: 103. Núm: 3. Pág. 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. Chemical Physics Letters. 1999. Vol: 307. Núm: 1-2. Pág. 102-108.
San Miguel-Barrera, Miguel Angel;Jiménez-Calzado, Mª Carmen;Fernández-Sanz, Javier:
FIRST PRINCIPLES STUDY OF NA ADSORPTION ON TIO2 (110) SURFACE. International Journal of Quantum Chemistry. 1998. Vol: 70. Núm: 2. Pág. 351-357.
Oviedo-López, Jaime;Jiménez-Calzado, Mª Carmen;Fernández-Sanz, Javier:
MOLECULAR DYNAMICS SIMULATIONS OF THE MGO(001) SURFACE HYDROXYLATION. The Journal of Chemical Physics. 1998. Vol: 108. Núm: 10. Pág. 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. Surface science. 1998. Vol: 409. Núm: 1. Pág. 92-100.
Jiménez-Calzado, Mª Carmen;Fernández-Sanz, Javier:
AB INITIO CALCULATIONS OF THE ELECTRON-TRANSFER MATRIX ELEMENT IN CU-I-CU-II MIXED-VALENCE COMPOUNDS. Journal of Physics and Chemistry of Solids. 1998. Vol: 120. Núm: 5. Pág. 1051-1061.
Fernández-Sanz, Javier;Rabaa-,H;Poveda-,Flor Marina;Márquez-Cruz, Antonio M.;Jiménez-Calzado, Mª Carmen:
THEORETICAL MODELS FOR GAMMA -AL/SUB 2/O/SUB 3/ (110) SURFACE HYDROXYLATION: AN AB INITIO EMBEDDED CLUSTER STUDY. International Journal of Quantum Chemistry. 1998. Vol: 70. Núm: 2. Pág. 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.. Journal of physical chemistry (1952). 1998. Pág. 3659-3667.
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. Journal of Molecular Structure. 1997. Vol: 390. Núm: 1-3. Pág. 177-181.
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. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 1997. Vol: 101. Núm: 9. Pág. 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 CORREL. Journal of Molecular Structure: Theochem. 1997. Vol: 390. Pág. 61-65.
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. Journal of Molecular Catalysis A: Chemical. 1997. Vol: 119. Núm: 1-3. Pág. 135-142.