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Listar por autor "Jiménez Calzado, Carmen"
Mostrando ítems 1-20 de 42
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Artículo
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
Angeli, Celestino; Jiménez Calzado, Carmen; Cimiraglia, Renzo; Malrieu, Jean Paul (American Institute of Physics, 2006)Internally contracted state-specific multireference (MR) algorithms, either perturbative such as CASPT2 or NEVPT2, or ...
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Artículo
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
Angeli, Celestino; Jiménez Calzado, Carmen; Cimiraglia, Renzo; Malrieu, J.P. (American Institute of Physics Publising LLC, 2006)Internally contracted state-specific multireference MR algorithms, either perturbative such as CASPT2 or NEVPT2, or ...
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Artículo
A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates
Malrieu, J.P.; Illas, Francesc; Jiménez Calzado, Carmen; Moreira, I. P. R. (2007) -
Artículo
Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers
Jiménez Calzado, Carmen; Malrieu, Jean Paul (Springer Nature, 2001)Accurate ab initio calculations on embedded Cu4O12 square clusters, fragments of the La2CuO4 lattice, confirm a value of ...
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Artículo
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
Jiménez Calzado, Carmen; Fernández Sanz, Javier; Malrieu, J.P. (American Institute of Physics Publising LLC, 2000)The nature of magnetic interactions and electron transfer processes in La22xSrxCuO4 systems are studied, by means of an ...
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Artículo
Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
Jiménez Calzado, Carmen; Cabrero, Jesús; Malrieu, J.P.; Caballol, Rosa (American Institute of Physics Publising LLC, 2002)Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from ab initio configuration interaction ...
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Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations
Jiménez Calzado, Carmen; Cabrero, Jesús; Malrieu, J.P.; Caballol, Rosa (American Institute of Physics Publising LLC, 2002)Most interpretations of the magnetic coupling J between two unpaired electrons rest upon simple valence models that involve ...
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Artículo
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
Jiménez Calzado, Carmen; Angeli, Celestino; Taratiel, David; Caballol, Rosa; Malrieu, J.P. (American Institute of Physics Publising LLC, 2009)In magnetic coordination compounds and solids the magnetic orbitals are essentially located on metallic centers but present ...
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Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals
Jung, Julie; Puget, Marin; Cador, Olivier; Bernot, Kevin; Jiménez Calzado, Carmen; Le Guennic, Boris (American Chemical Society, 2017)We report a combined theoretical and experimental investigation of the exchange interactions governing the magnetic behavior ...
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Artículo
Approaches to dealing with high‐sized polynuclear systems with ab initio methods
Jiménez Calzado, Carmen; Malrieu, J.P.; Maynau, Daniel (American Institute of Physics Publising LLC, 2007)This contribution sununarizes sorne of the theoretical strategies developed in the recent past to study systems with an ...
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Artículo
Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes
Montenegro-Pohlhammer, Nicolás; Kuppusamy, Senthil Kumar; Cárdenas-Jirón, Gloria; Jiménez Calzado, Carmen; Ruben, Mario (Royal Society of Chemistry, 2023-02)Chemistry offers a multitude of opportunities towards harnessing functional molecular materials with application propensity. ...
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Artículo
Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
Sánchez de Armas, María Rocío; Cruz Hernández, Norge; Jiménez Calzado, Carmen (Royal Society of Chemistry, 2019)The molecular magnets Cu(hfac)2LR based on copper(II) and pyrazolyl-substituted nitronyl nitroxide radicals LR exhibit ...
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Tesis Doctoral
Desarrollo y aplicación de métodos teóricos en el estudio de reacciones de transferencia electrónica en sistemas de valencia mixta
Jiménez Calzado, Carmen (1998-05-08)La Memoria está organizada en seis capítulos y dos apéndices. En el Capítulo 1, se presenta una breve introducción a las ...
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Artículo
Dinitrogen Activation Mediated by the (P2PPh)Fe Complex: Electronic Structure, Dimerization Mechanism, and Magnetic Coupling
Zapata Rivera, Jhon; Jiménez Calzado, Carmen (American Chemical Society, 2024)Herein, we report the estimation of the extent of dinitrogen activation by different charged and structural forms of ...
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Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy
Maynau, Daniel; Evangelisti, Stefano; Guihéry, Nathalie; Jiménez Calzado, Carmen; Malrieu, J.P. (American Institute of Physics Publising LLC, 2002)We present a method that uses the one-particle density matrix to generate directly localized orbitals dedicated to ...
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Artículo
Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface
Jiménez Calzado, Carmen; Cruz Hernández, Norge; Fernández Sanz, Javier (American Physical Society, 2008)We present a study concerning the effect of the on site d-d Coulomb interaction energy U on the band-gap states of ...
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Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF]2[CuCl4]
Jiménez Calzado, Carmen; Rodríguez García, Bárbara; Galán Mascarós, José Ramón; Cruz Hernández, Norge (American Chemical Society, 2018)The magnetic behavior and electric properties of the hybrid radical salt [BEDT-TTF]2[CuCl4] have been revisited through ...
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Artículo
Electronic structure of Ca Cu2 O3: Spin ladder versus one-dimensional spin chain
Bordas, Esther; Graaf, Coen de; Caballol, Rosa; Jiménez Calzado, Carmen (American Physical Society, 2005)Quantum chemical calculations on embedded cluster models have been performed to extract accurate estimates of the magnetic ...
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Artículo
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
Jiménez Calzado, Carmen; Maynau, Daniel (AIP Publishing, 2011-11)We present the evaluation of magnetic terms in a Cu4O4 cubane-like system from truncated CI calculations, as a case study ...
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Artículo
Exploring the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on Au(111) surface
Montenegro Pohlhammer, Nicolás; Jiménez Calzado, Carmen; Martínez Palomino, Carlos (Royal Society of Chemistry, 2023-03-21)A key requirement for the implementation of molecular quantum dot cellular automata (mQCA) is the ordered attachment of ...