Browsing by Author "Jiménez Calzado, Carmen"
Now showing items 1-20 of 29
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Article
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
(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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Article
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
(American Institute of Physics, 2006)Internally contracted state-specific multireference (MR) algorithms, either perturbative such as CASPT2 or NEVPT2, or ...
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Article
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
(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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Article
Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
(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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Article
Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations
(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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Article
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
(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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Article
Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals
(American Chemical Society, 2017)We report a combined theoretical and experimental investigation of the exchange interactions governing the magnetic behavior ...
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Article
Approaches to dealing with high‐sized polynuclear systems with ab initio methods
(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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PhD Thesis
Desarrollo y aplicación de métodos teóricos en el estudio de reacciones de transferencia electrónica en sistemas de valencia mixta
(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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Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy
(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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Article
Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface
(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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Article
Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF]2[CuCl4]
(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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Article
Electronic structure of Ca Cu2 O3: Spin ladder versus one-dimensional spin chain
(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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Article
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
(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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First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
(American Physical Society, 2006)A general mapping between the energy of pertinent magnetic solutions and the diagonal terms of the spin Hamiltonian in a ...
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Article
Four-spin cyclic exchange in spin ladder cuprates
(American Physical Society, 2003)The four-spin cyclic exchange term Jring of three spin-ladder cuprates (SrCu2O3, Sr2Cu3O5, and CaCu2O3) has been calculated ...
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Light-Induced Control of the Spin Distribution on Cu⁻Dithiolene Complexes: A Correlated Ab Initio Study
(MDPI, 2019)Metal dithiolene complexes-M(dmit)₂-are key building blocks for magnetic, conducting, and optical molecular materials, ...
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Article
Local character of magnetic coupling in ionic solids
(American Physical Society, 1999)Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy ...
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Article
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
(American Chemical Society, 2015)The trinuclear [Cu3(RCOO)4(H2TEA)2] copper(II) complexes, where RCOO- = 2-furoate (1), 2-methoxybenzoate (2), and ...