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Listar por autor "Jiménez Calzado, Carmen"
Mostrando ítems 21-40 de 42
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Artículo
First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
Moreira, I. P. R.; Jiménez Calzado, Carmen; Malrieu, J.P.; Illas, Francesc (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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Four-spin cyclic exchange in spin ladder cuprates
Jiménez Calzado, Carmen; Graaf, Coen de; Bordas, Esther; Caballol, Rosa; Malrieu, J.P. (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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How complex-surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces?
Sánchez de Armas, María Rocío; Jaber El Lala, Iman; Jiménez Calzado, Carmen (Royal Society of Chemistry, 2023-07-31)The deposition of a prototypical spin-crossover [Fe(phen)2(NCS)2] complex on Au(111), Cu(111) and Ag(111) surfaces has ...
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Light-Induced Control of the Spin Distribution on Cu⁻Dithiolene Complexes: A Correlated Ab Initio Study
Zapata Rivera, J.; Jiménez Calzado, Carmen (MDPI, 2019)Metal dithiolene complexes-M(dmit)₂-are key building blocks for magnetic, conducting, and optical molecular materials, ...
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Light-induced spin transitions in copper-nitroxide-based switchable molecular magnets: insights from periodic DFT+U calculations
Sánchez de Armas, María Rocío; Cruz Hernandez, Norge; Jiménez Calzado, Carmen (Wiley, 2018)The electronic structure and magnetic interactions of three representative members of the breathing crystal Cu(hfac)2LR ...
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Local character of magnetic coupling in ionic solids
Moreira, I. P. R.; Illas, Francesc; Jiménez Calzado, Carmen; Fernández Sanz, Javier; Malrieu, J.P.; Ben Amor, Nadia; Maynau, Daniel (American Physical Society, 1999)Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy ...
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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
Ozarowski, Andrew; Jiménez Calzado, Carmen; Sharma, Raj Pal; Kumar, Santosh; Jezierska, Julia; Angeli, Celestino; Spizzo, Federico; Ferretti, Valeria (American Chemical Society, 2015)The trinuclear [Cu3(RCOO)4(H2TEA)2] copper(II) complexes, where RCOO- = 2-furoate (1), 2-methoxybenzoate (2), and ...
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Tesina
Métodos Ab Initio aplicados al cálculo del elemento matriz de transferencia eléctrónica en compuestos de valencia mixta Cu (I)-Cu(II)
Jiménez Calzado, Carmen (1995)La omnipresencia e importancia de las reacciones de transferencia electrónica que se dan en la naturaleza han motivado que ...
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Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complex
Rota, Jean Baptiste; Jiménez Calzado, Carmen; Train, Cyrille; Robert, Vincent (American Institute of Physics Publising LLC, 2010)The exchange channels governing the experimentally reported coupling constant Jexpt=6 cm−1 value in the verdazyl-ligand ...
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Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
Chang, Cristian; Jiménez Calzado, Carmen; Ben Amor, Nadia; Sánchez Marín, José; Maynau, Daniel (American Institute of Physics Publising LLC, 2012)A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system ...
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Origin and evaluation of the four-spin operators in magnetic lattices
Jiménez Calzado, Carmen; Malrieu, J.P. (American Physical Society, 2004)The four-spin operators are suspected to have a significant amplitude and an impact on the collective properties in spin ...
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Physical analysis of the through-ligand long-distance magnetic coupling: Spin-polarization versus Anderson mechanism
Terencio, T.; Bastardis, R.; Suaud, N.; Maynau, Daniel; Bonvoisin, J.; Malrieu, J. P.; Jiménez Calzado, Carmen; Guihéry, Nathalie (Royal Society of Chemistry, 2011)The physical factors governing the magnetic coupling between two magnetic sites are analyzed and quantified as functions ...
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Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters
Jiménez Calzado, Carmen; Malrieu, J.P. (American Physical Society, 2001)A series of accurate ab initio calculations on CupOq finite clusters, properly embedded in the Madelung potential of the ...
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Spin-crossover complexes in nanoscale devices: main ingredients of the molecule–substrate interactions
Sánchez de Armas, María Rocío; Montenegro Pohlhammer, Nicolás; Develioglu, Aysegul; Burzurí, Enrique; Jiménez Calzado, Carmen (Royal Society of Chemistry, 2021)Spin-crossover complexes embedded in nanodevices experience effects that are absent in the bulk that can modulate, quench ...
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Spin-crossover Fe(ii) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations
Sánchez de Armas, María Rocío; Jiménez Calzado, Carmen (Royal Society of Chemistry, 2022)A common feature of spin-crossover molecules deposited on a substrate is the presence of a residual proportion of high-spin ...
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Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules
Villalva, Julia; Develioglu, Aysegul; Montenegro Pohlhammer, Nicolás; Sánchez de Armas, María Rocío; Gamonal, Arturo; Rial, Eduardo; García Hernández, Mar; Ruiz González, Luisa; Sánchez Costa, José; Jiménez Calzado, Carmen; Pérez, Emilio M.; Burzuri, Enrique (Springer Nature, 2021)Spin crossover (SCO) molecules are promising nanoscale magnetic switches due to their ability to modify their spin state ...
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Artículo
The deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level
Montenegro-Pohlhammer, Nicolás; Sánchez de Armas, María Rocío; Jiménez Calzado, Carmen (Wiley, 2021)The interaction at molecular level of the spin-crossover FeII((3,5-(CH3)2Pz)3BH)2 complex with the Au(111) surface is ...
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The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods
Angeli, Celestino; Jiménez Calzado, Carmen (American Institute of Physics Publising LLC, 2012)The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in binuclear complexes ...
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Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks
Sánchez de Armas, María Rocío; Arias Olivares, Nelson David; Jiménez Calzado, Carmen (Elsevier, 2023-06)Guest molecules in the 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks modulate the magnetic properties ...
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Artículo
Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface
Palomino, Carlos M.; Sánchez de Armas, María Rocío; Jiménez Calzado, Carmen (American Institute of Physics, 2021)We explore the deposition of the spin-crossover [Fe(tzpy)2(NCS)2] complex on the Au(100) surface by means of density ...