Author profile: Jiménez Calzado, Carmen
Institutional data
| Name | Jiménez Calzado, Carmen |
| Department | Química Física |
| Knowledge area | Química Física |
| Professional category | Catedrática de Universidad |
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Statistics
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No. publications
42
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No. visits
3714
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No. downloads
6732
| Publications |
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Article
 Voltage-induced modulation of the magnetic exchange in binuclear Fe(iii) complex deposited on Au(111) surface
(Royal Society of Chemistry, 2024)
We present a complete computational study devoted to the deposition of a magnetic binuclear complex on a metallic surface, ... |
Article
Dinitrogen Activation Mediated by the (P2PPh)Fe Complex: Electronic Structure, Dimerization Mechanism, and Magnetic Coupling
(American Chemical Society, 2024)
Herein, we report the estimation of the extent of dinitrogen activation by different charged and structural forms of ... |
Article
 How complex-surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces?
(Royal Society of Chemistry, 2023)
The deposition of a prototypical spin-crossover [Fe(phen)2(NCS)2] complex on Au(111), Cu(111) and Ag(111) surfaces has ... |
Article
Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks
(Elsevier, 2023)
Guest molecules in the 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks modulate the magnetic properties ... |
Article
Exploring the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on Au(111) surface
(Royal Society of Chemistry, 2023)
A key requirement for the implementation of molecular quantum dot cellular automata (mQCA) is the ordered attachment of ... |
Article
Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes
(Royal Society of Chemistry, 2023)
Chemistry offers a multitude of opportunities towards harnessing functional molecular materials with application propensity. ... |
Article
Spin-crossover Fe(ii) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations
(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 ... |
Article
Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface
(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 ... |
Article
 Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules
(Springer Nature, 2021)
Spin crossover (SCO) molecules are promising nanoscale magnetic switches due to their ability to modify their spin state ... |
Article
Spin-crossover complexes in nanoscale devices: main ingredients of the molecule–substrate interactions
(Royal Society of Chemistry, 2021)
Spin-crossover complexes embedded in nanodevices experience effects that are absent in the bulk that can modulate, quench ... |
Article
The deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level
(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 ... |
Article
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, ... |
Article
Theoretical study of the photoconduction and photomagnetism of the BPY[Ni(dmit)2]2 molecular crystal
(Royal Society of Chemistry, 2019)
The BPY[Ni(dmit)2]2 molecular crystal synthesized by Naito and coworkers (J. Am. Chem. Soc., 2012, 134, 18656) was ... |
Article
Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
(Royal Society of Chemistry, 2019)
The molecular magnets Cu(hfac)2LR based on copper(II) and pyrazolyl-substituted nitronyl nitroxide radicals LR exhibit ... |
Article
Light-induced spin transitions in copper-nitroxide-based switchable molecular magnets: insights from periodic DFT+U calculations
(Wiley, 2018)
The electronic structure and magnetic interactions of three representative members of the breathing crystal Cu(hfac)2LR ... |
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 ... |
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 ... |
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 ... |
Article
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
(American Institute of Physics Publising LLC, 2012)
A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system ... |
Article
The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods
(American Institute of Physics Publising LLC, 2012)
The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in binuclear complexes ... |
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)
We present the evaluation of magnetic terms in a Cu4O4 cubane-like system from truncated CI calculations, as a case study ... |
Article
Physical analysis of the through-ligand long-distance magnetic coupling: Spin-polarization versus Anderson mechanism
(Royal Society of Chemistry, 2011)
The physical factors governing the magnetic coupling between two magnetic sites are analyzed and quantified as functions ... |
Article
Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complex
(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 ... |
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 ... |
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
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 ... |
Article
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 ... |
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 ... |
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 ... |
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 ... |
Article
Origin and evaluation of the four-spin operators in magnetic lattices
(American Physical Society, 2004)
The four-spin operators are suspected to have a significant amplitude and an impact on the collective properties in spin ... |
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 ... |
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 ... |
Article
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 ... |
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 ... |
Article
Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers
(Springer Nature, 2001)
Accurate ab initio calculations on embedded Cu4O12 square clusters, fragments of the La2CuO4 lattice, confirm a value of ... |
Article
Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters
(American Physical Society, 2001)
A series of accurate ab initio calculations on CupOq finite clusters, properly embedded in the Madelung potential of the ... |
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 ... |
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 differences ... |
PhD Thesis
Desarrollo y aplicación de métodos teóricos en el estudio de reacciones de transferencia electrónica en sistemas de valencia mixta
(1998)
La Memoria está organizada en seis capítulos y dos apéndices. En el Capítulo 1, se presenta una breve introducción a las ... |
Minor Thesis
Métodos Ab Initio aplicados al cálculo del elemento matriz de transferencia eléctrónica en compuestos de valencia mixta Cu (I)-Cu(II)
(1995)
La omnipresencia e importancia de las reacciones de transferencia electrónica que se dan en la naturaleza han motivado que ... |