Química Física (Datos de Investigación)

URI permanente para esta colecciónhttps://hdl.handle.net/11441/170140

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Dataset for the theoretical study of the magnetic properties of polinuclear Cu(II) complexes
(2025-11-19) Jiménez Calzado, Carmen; Química Física; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
This dataset supports the theoretical evaluation of the intramolecular and intermolecular magnetic couplings of two new copper polinuclear complexes. It contains the geometries and input data employed for their determination.
Dataset relative to a theoretical study of the deposition of strapped Ni(II)-porphyrin in metal surfaces
(2025-11-19) Jiménez Calzado, Carmen; Montenegro-Pohlhammer, Nicolás; Sánchez de Armas, María Rocío; Química Física; Jiménez Calzado, Carmen; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); Deutsche Forschungsgemeinschaft / German Research Foundation (DFG); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
This dataset supports the study of the spin transition of Ni(II)-porphyrin complexes deposited on metal supports. The spin transition is accompanied by the coordination change of the metal center, a phenomenon denominated in coordination-induced spin-state switching (CISSS). The dataset contains the optimized geometries of the deposited molecule and junction, and key input data for VASP, ORCA and Quantum ATK packages.
Dataset of Effect of electrostatic immobilization on the electrochemistry of human and horse cytochrome c
(2025-11-19) Olloqui Sariego, José Luis; Márquez Escudero, Inmaculada; Guerra Castellano, Alejandra; Molero Casado, Miguel; Rosa Acosta, Miguel Ángel de la; Calvente Pacheco, Juan José; Díaz Moreno, Irene; Andreu Fondacabe, Rafael Jesús; Química Física; Olloqui Sariego, José Luis; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; FQM128: Cinética Electródica e Instrumentación
Protein film voltammetry is a sensitive tool to characterize the electron transfer properties of redox proteins in a variety of environments and conformational states. Here, a detailed voltammetric study aimed to explore the effect of electrostatic immobilization on the electron transfer thermodynamics and kinetics of adsorbed human- and horse- cytochrome c was carried out. For this purpose, the two cytochromes were adsorbed on thiol monolayers (SAM) with different immobilization strengths and donor–acceptor distances. While thermodynamic redox parameters do not seem to be affected by the monolayer thickness and charge density, electron transfer kinetics are significantly modulated by the protein immobilization strength. Stronger protein–SAM electrostatic interactions result in lower electron transfer rates in both non-adiabatic and friction kinetic regimes. This behavior is further characterized by smaller pre-exponential factors and activation enthalpies in Arrhenius type plots. These kinetic results in the physiologically relevant non-adiabatic electron transfer regime are shown to be consistent with the recently developed Matyushov’s theoretical formulation of protein electron transfer. Moreover, a comparison between the kinetic parameters of the two cytochrome variants supports the hypothesis that differences between their electron transfer rates originate in their structural flexibility to accommodate the conformational changes required to form the precursor complex between cytochrome and a negatively charged redox partner.
Dataset for Selective Design of MOF-derived Electrocatalytic Interphases by Potential-Driven Surface Reconstruction
(2025-11-19) Hernández Salvador, Sergio; Márquez Escudero, Inmaculada; Gutiérrez Tarriño, Silvia; Calvente Pacheco, Juan José; Río Rodríguez, José Luis del; Oña Burgos, Pascual; Andreu Fondacabe, Rafael Jesús; Olloqui Sariego, José Luis; Química Física; Olloqui Sariego, José Luis; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; FQM128: Cinética Electródica e Instrumentación
Metal-organic frameworks (MOFs) can be used as precursors for the directed synthesis of derived materials with enhanced performance for electrocatalysis. Herein, we report on an in-situ electrochemical strategy for the selective synthesis of hybrid electrocatalysts using a cobalt MOF (2D-CoMOF) as a precursor for constructing electrochemical sensors to monitor the glucose oxidation reaction (GOR). By using in-situ Raman spectroelectrochemistry, it is demonstrated that a precise control of the applied potential during amperometric treatment of 2D-CoMOF can promote the generation of derived heterostructures in which the original MOF coexists with metal oxides and/or oxyhydroxides (MOF-MOx) with different compositions. The so-prepared electrodes exhibit high electroactive surface areas, a high number of electrocatalytically active cobalt sites and an efficient charge transport across the catalytic film. Moreover, their composition-dependent electrocatalytic performance for the glucose oxidation reaction is examined, establishing a relationship between the applied potential, the macroscopic chemical composition of the heterostructure and the electrocatalytic performance for glucose sensing. In particular, the hybrid phases consisting of Co-MOF/Co3O4/CoOOH display superior electrocatalytic sensing performance with a wide linear concentration range and high sensitivity. The present work emphasizes the significance that the precise control of the applied potential has on the electrochemically-assisted MOF transformation for developing highly efficient MOF-derived electrocatalysts.
Dataset for Controlled Formation of CoOOH/Co(III) MOF Active Phase for Boosting Electrocatalytic Alkaline Water Oxidation
(2025-11-18) Márquez Escudero, Inmaculada; Gutiérrez Tarriño, Silvia; Portorreal Bottier, Arismendy Antonio; Río Rodríguez, José Luis del; Hernández Salvador, Sergio; Calvente Pacheco, Juan José; Oña Burgos, Pascual; Olloqui Sariego, José Luis; Química Física; Olloqui Sariego, José Luis; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; FQM128: Cinética Electródica e Instrumentación
Surface reconstituted metal-organic frameworks (MOFs) offer appealing properties for electrocatalysis due to their unique structural and compositional advantages. In this work, a controlled potential-induced reconstruction of a two-dimensional cobalt metal-organic framework for boosting oxygen evolution reaction in alkaline media is reported. The current MOF is shown to undergo a partial structural transformation that generates a heterogeneous system, where the original MOF coexists with an oxyhydroxide phase. In fact, the potential-induced stabilization of Co(III) metal centers in the MOF is crucial for delaying its full degradation in alkaline media. This partial retention of the Co(III)MOF phase in the so-derived heterogeneous catalyst has been demonstrated to be decisive for boosting the alkaline electrocatalytic oxygen evolution reaction (OER), displaying superior OER activity in terms of both thermodynamic and kinetic merits compared to the benchmark IrO2 and RuO2 electrocatalysts and the prototypical cobalt (oxy)hydroxides, with a Tafel slope of 52 mV dec−1 and a turnover frequency (TOF) of 6.8 s−1 at 450 mV. Remarkably, the generated final product is stable, exhibiting high robustness and long durability for long-term OER electrolysis. This work provides new insight into the impact of the reconstruction of a MOF for alkaline OER under typical electrochemical conditions, which ultimately benefits the rational design of MOF-based catalysts with high electrocatalytic activity for oxidation reactions.
Dataset for The two yeast cytochrome c isoforms differentially regulate supercomplex assembly and mitochondrial electron flow
(2025-11-18) Guerra Castellano, Alejandra; Aneas, Manuel; Tamargo Azpilicueta, Joaquín; Márquez Escudero, Inmaculada; Olloqui Sariego, José Luis; Calvente Pacheco, Juan José; Rosa Acosta, Miguel Ángel de la; Díaz Moreno, Irene; Química Física; Olloqui Sariego, José Luis; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; FQM128: Cinética Electródica e Instrumentación
Mitochondria play a crucial role in cellular energy production, signaling and homeostasis. Respiratory supercomplexes represent evolutionary well-conserved, stable associations between membrane complexes and molecules, including proteins and lipids, within the inner mitochondrial membrane. They dynamically respond to metabolic demands and enhance the electron transfer rate, thereby reducing the production of ROS. Recent research has unveiled cytochrome c, a mobile electron carrier between complexes III and IV, as a potential key player in orchestrating the formation of these supra-associations. This study centers on elucidating the role of cytochrome c in modulating the assembly of supercomplexes, using the Saccharomyces cerevisiae yeast as a model system for mitochondrial metabolism. BN-PAGE and mass spectrometry-based proteomic analysis were employed to examine supercomplex organization in yeast strains expressing different cytochrome c isoforms, grown under fermentative and respiratory conditions. Our results demonstrate that both isoforms of cytochrome c contribute to supercomplex assembly, with isoform-2 significantly improving electron transfer and lowering ROS levels. We propose a model in which cytochrome c acts as a scaffold for the recruitment of assembly factors, facilitating the formation of higher order supercomplexes such as III2IV2. This model highlights cytochrome c's role beyond electron transfer, as it regulates supercomplex assembly and mitochondrial homeostasis.
Dataset for Phosphorylation of cytochrome c at tyrosine 48 finely regulates its binding to the histone chaperone SET/TAF‐Iβ in the nucleus
(2025-11-18) Tamargo Azpilicueta, Joaquín; Casado Combreras, Miguel Ángel; Giner Arroyo, Rafael Luis; Velázquez Campoy, Adrián; Márquez Escudero, Inmaculada; Olloqui Sariego, José Luis; Rosa Acosta, Miguel Ángel de la; Díaz Moreno, Irene; Química Física; Olloqui Sariego, José Luis; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; FQM128: Cinética Electródica e Instrumentación
Post-translational modifications (PTMs) of proteins are ubiquitous processes present in all life kingdoms, involved in the regulation of protein stability, subcellular location and activity. In this context, cytochrome c (Cc) is an excellent case study to analyze the structural and functional changes induced by PTMS as Cc is a small, moonlighting protein playing different roles in different cell compartments at different cell-cycle stages. Cc is actually a key component of the mitochondrial electron transport chain (ETC) under homeostatic conditions but is translocated to the cytoplasm and even the nucleus under apoptotic conditions and/or DNA damage. Phosphorylation does specifically alter the Cc redox activity in the mitochondria and the Cc non-redox interaction with apoptosis-related targets in the cytoplasm. However, little is known on how phosphorylation alters the interaction of Cc with histone chaperones in the nucleus. Here, we report the effect of Cc Tyr48 phosphorylation by examining the protein interaction with SET/TAF-Iβ in the nuclear compartment using a combination of molecular dynamics simulations, biophysical and structural approaches such as isothermal titration calorimetry (ITC) and nuclear magnetic resonance (NMR) and in cell proximity ligation assays. From these experiments, we infer that Tyr48 phosphorylation allows a fine-tuning of the Cc-mediated inhibition of SET/TAF-Iβ histone chaperone activity in vitro. Our findings likewise reveal that phosphorylation impacts the nuclear, stress-responsive functions of Cc, and provide an experimental framework to explore novel aspects of Cc post-translational regulation in the nucleus.
Dataset for Understanding the Potential-Induced Activation of a Cobalt MOF Electrocatalyst for the Oxygen Evolution Reaction
(2025-11-17) Gutiérrez Tarriño, Silvia; Portorreal Bottier, Arismendy Antonio; Trasobares, Susana; Calvente Pacheco, Juan José; Calvino, José J.; Olloqui Sariego, José Luis; Oña Burgos, Pascual; Química Física; Olloqui Sariego, José Luis; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; FQM128: Cinética Electródica e Instrumentación
Metal–organic frameworks (MOFs) are attractive porous materials for electrocatalytic applications associated with carbon-free energy storage and conversion. This type of material usually requires a post-treatment to be used as electrocatalyst. The present work comprehensively investigates the electrochemical activation of a cobalt-MOF@Nafion composite that produces outstanding electrocatalytic performance for the water oxidation reaction at neutral pH. A detailed electrochemical characterization reveals that the electroactivation of the composite requires the participation of the oxygen evolution reaction (OER) and leads to a significant increase in the electroactive population of cobalt centers. It is shown that an increase of the applied activation potential in the OER region results in a faster electroactivation of the Co-MOF without affecting the intrinsic electrocatalytic properties of the active cobalt centers, as evidenced by the unique linear correlation between the electrocatalytic OER current and the population of electroactive cobalt. In addition, at structural level, it is shown that the electrochemical activation causes the partial disruption of the Nafion adlayer, as well as morphological changes of the Co–MOF particles from a compact, rounded morphology, before electrochemical activation, to a more open and expanded structure, after electroactivation; with the concomitant increase of the number of surface–exposed cobalt centers. Interestingly, these cobalt centers retain their coordinative chemistry and their laminar distribution in the nanosheets at the nanoscale, which is consistent with the preservation of their intrinsic electrocatalytic activity after potential–induced activation. In this scenario, these results suggest that only the electroactivated cobalt centers with good accessibility to the electrolyte are electrochemically active. This work provides a better understanding of the processes and structural changes underlying the electrochemical activation at neutral pH of a Co–MOF for boosting the electrocatalytic water oxidation reaction.
Dataset for Enzyme-like activity of cobalt-MOF nanosheets for hydrogen peroxide electrochemical sensing
(2025-11-17) Portorreal Bottier, Arismendy Antonio; Gutiérrez Tarriño, Silvia; Calvente Pacheco, Juan José; Andreu Fondacabe, Rafael Jesús; Roldán González, Emilio; Oña Burgos, Pascual; Olloqui Sariego, José Luis; Química Física; Olloqui Sariego, José Luis; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; FQM128: Cinética Electródica e Instrumentación
Metal-organic frameworks (MOFs) are receiving increased attention as new functional nanomaterials for the development of electrochemical sensors. Herein, we develop an electrochemical platform for non-enzymatic hydrogen peroxide detection built with a composite of two-dimensional cobalt MOF nanosheets and Nafion (2D-Co-MOF@Nafion). The feasibility of the 2D-Co-MOF@Nafion composite as active material for high performance hydrogen peroxide sensor was investigated by using cyclic voltammetry and chronoamperometry. Its voltammetric response reveals an efficient charge transport through the MOF composite, and rapid electron exchange between MOF and electrode. Notably, these MOF nanosheets exhibit enzyme-like activity for the non-common catalytic oxidation of hydrogen peroxide, leading to an electrochemical sensor with rapid quantitative detection, outstanding sensitivity, selectivity, stability, and durability at the desirable neutral pH. In particular, for a cobalt metal loading of 1.2 nanomol, the sensor yields amperometric H2O2 detection with characteristic electrocatalytic parameters of imax= 5.7 mA cm−2 and KM = 13 mM. Moreover, linear ranges of up to either 1 mM or 10 mM are achieved, with sensitivities as high as 570 ± 5 A cm−2 mM−1 or 395 ± 10 A cm−2 mM−1 for the low and high concentration ranges, respectively. The particular coordination chemistry of the MOF consisting of a regular arrangement of multiple Co(II) redox metal sites connected by appropriate organic ligands can provide inherent enzyme-mimicking properties, thereby explaining the higher oxidase-like activity of the present MOF. This work raises the new idea of using two-dimensional cobalt-based MOFs as active nanozymes, offering exciting opportunities in the design of non-enzymatic electrochemical sensing devices.
Dataset for Electric field-induced functional changes in electrode-immobilized mutant species of human cytochrome c
(2025-11-07) Olloqui Sariego, José Luis; Pérez Mejías, Gonzalo; Márquez Escudero, Inmaculada; Guerra Castellano, Alejandra; Calvente Pacheco, Juan José; Rosa Acosta, Miguel Ángel de la; Andreu Fondacabe, Rafael Jesús; Díaz Moreno, Irene; Química Física; Olloqui Sariego, José Luis; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; FQM128: Cinética Electródica e Instrumentación
Post-translational modifications and naturally occurring mutations of cytochrome c have been recognized as a regulatory mechanism to control its biology. In this work, we investigate the effect of such in vivo chemical modifications of human cytochrome c on its redox properties in the adsorbed state onto an electrode. In particular, tyrosines 48 and 97 have been replaced by the non-canonical amino acid p-carboxymethyl-L-phenylalanine (pCMF), thus mimicking tyrosine phosphorylation. Additionally, tyrosine 48 has been replaced by a histidine producing the natural Y48H pathogenic mutant. Thermodynamics and kinetics of the interfacial electron transfer of wild-type cytochrome c and herein produced variants, adsorbed electrostatically under different local interfacial electric fields, were determined by means of variable temperature cyclic film voltammetry. It is shown that non-native cytochrome c variants immobilized under a low interfacial electric field display redox thermodynamics and kinetics similar to those of wild-type cytochrome c. However, upon increasing the strength of the electric field, the redox thermodynamics and kinetics of the modified proteins markedly differ from those of the wild-type species. The mutations promote stabilization of the oxidized form and a significant increase in the activation enthalpy values that can be ascribed to a subtle distortion of the heme cofactor and/or difference of the amino acid rearrangements rather than to a coarse protein structural change. Overall, these results point to a combined effect of the single point mutations at positions 48 and 97 and the strength of electrostatic binding on the regulatory mechanism of mitochondrial membrane activity, when acting as a redox shuttle protein.
Dataset relative to a theoretical study of spin-state switching promoted by the distortion of the coordination sphere of Fe(II) SCO complex
(2025-11-13) Jaber El Lala, Iman; Montenegro-Pohlhammer, Nicolás; Sánchez de Armas, María Rocío; Jiménez Calzado, Carmen; Química Física; Jiménez Calzado, Carmen; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
This dataset supports the study of the spin transition on Fe(II) SCO complex in a molecular junction triggered by the distortion of the coordination sphere. This distortion is promoted by the applied voltage. The dataset contains the optimized geometries of the molecule on the junction in the HS and LS states, input files for ORCA calculations of the molecule under an external electric field and experiencing a distortion.
Dataset for the preparation of the manuscript “Conductance modulation in graphene/antiferromagnet van der Waals heterostructures induced by magnetic order”
(2025-10-22) García Martín, Adrián; Sánchez de Armas, Rocío; Gullace, Sara; Calle, Esther; Martín Pérez, Lucía; Montenegro-Pohlhammer, Nicolás; Jaafar, Miriam; Sánchez Costa, José; Jiménez Calzado, Carmen; Burzurí, Enrique; Química Física; Montenegro-Pohlhammer, Nicolás; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
Dataset for the preparation of the manuscript “Voltage-induced modulation of the magnetic exchange in binuclear Fe(III) complex deposited on Au(111) surface”
(2025-10-22) Montenegro-Pohlhammer, Nicolás; Cárdenas Jirón, Gloria; Jiménez Calzado, Carmen; Química Física; Montenegro-Pohlhammer, Nicolás; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
This dataset supports the computational study devoted to the deposition of a magnetically coupled binuclear Fe(III) complex on a metallic surface and its interaction with the tip of a STM. Density Functional Theory (DFT) and Wave Function (WFT)-based methods have been employed to determine the electronic structure, geometry, and magnetic coupling constant J of the complex in the gas phase and once deposited over the Au(111) surface. The effects of the electric field on the magnetic coupling were probe using the combination of the DFT with the Keldysh nonequilibrium Green’s function (NEGF) formalism, known as the DFT-NEGF methodology. The dataset contains key input and output files for ORCA and Quantumwise ATK calculations as well as the optimized geometries of the studied systems.
Dataset for the preparation of the manuscript “Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes”
(2025-10-22) Montenegro-Pohlhammer, Nicolás; Kumar Kuppusamy, Senthil; Cárdenas Jirón, Gloria; Jiménez Calzado, Carmen; Rubén, Mario; Química Física; Montenegro-Pohlhammer, Nicolás; Ministerio de Ciencia e Innovación (MICIN). España; FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
This dataset supports the computational study performed on two novel Fe(II) spin-crossover complexes serving as active elements in gold-based molecular break junctions. Density Functional Theory (DFT) and Wave Function (WFT)-based methods have been employed to determine the electronic structure and geometry of the complexes, either in the gas phase or as bridging elements in break junction-type molecular junctions. The spin-resolved transport properties were computed using the combination of the DFT with the Keldysh nonequilibrium Green’s function (NEGF) formalism, known as the DFT-NEGF methodology. The dataset contains key input and output files for ORCA and Quantumwise ATK calculations and the optimized geometries of the studied systems.
Dataset for the preparation of the manuscript 'How complex–surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces?'
(2025-09-09) Sánchez de Armas, María Rocío; Jaber El Lala, Iman; Jiménez Calzado, Carmen; Química Física; Sánchez de Armas, María Rocío; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
This dataset supports the theoretical study of the deposition of a prototypical spin-crossover [Fe(phen)2(NCS)2] complex on Au(111), Cu(111) and Ag(111) surfaces with the aim of understanding how different metallic surfaces affect the spin state switching. Our results show that adsorption is metal- and spin-dependent, with different preferred adsorption sites for the different surfaces and spin states. For the three considered surfaces adsorption energies are larger in the LS state than in the HS one, which increases the transition enthalpy by 58.7 kJ mol−1 for Cu(111), 14.6 kJ mol−1 for Au(111) and 9.6 kJ mol−1 for Ag(111) with respect to the free molecule. There is a clear correlation between this effect and the extent of the complex–surface interaction, which can be established from adsorption energies, surface–complex distances and charge density difference plots as: Cu(111) > Au(111) > Ag(111). Therefore, a stronger interaction with the surface produces a larger energy difference between two spin states, making the spin transition less probable to occur. Finally, our calculations show that it would be possible to probe the spin-state of the deposited molecules from the STM images, in line with the recent experimental results. The dataset contains key input and output files for VASP calculations, including optimized geometries of the different studied structures.
Dataset for the preparation of the manuscript 'Spin-crossover Fe(II) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations'
(2025-09-08) Sánchez de Armas, María Rocío; Jiménez Calzado, Carmen; Química Física; Sánchez de Armas, María Rocío; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
This dataset supports the theoretical study of the deposition of a monolayer of an Fe(II) spin-crossover [Fe((3,5-(CH3)2Pz)3BH)2] complex on a Au(111) substrate, with different proportions of HS/LS molecules. Our results indicate that there exist both thermodynamic and kinetic factors favoring the presence of a mixed HS/LS state at low temperature. The pure LS phase and a mixed spin state with 1/3 of HS molecules are close in energy, and the transition from this mixed spin state to the pure LS is hindered by the highest activation barrier in the transition from the HS to LS phase. The presence of the surrounding molecules of the 2D superstructure facilitates the transition from the LS to HS state and the interaction between the molecular layer and the surface increases with the proportion of HS molecules, in line with the epitaxial growth of the monolayer and its similarities with the (01 ) plane of the HS bulk molecular crystal. The density of states resulting from the rPBE calculations is used to simulate STM images. An excellent agreement is found between the simulated STM images for the mixed state with 1/3 of HS molecules and the images acquired at a constant height for a submonolayer of this Fe(II) complex on Au(111).
Dataset for the preparation of the manuscript 'Thermally-induced covalent coupling of cobalt porphyrin molecules on Au(111)'
(2025-08-28) Bouatou, M.; Montenegro-Pohlhammer, Nicolás; Sánchez de Armas, María Rocío; Barthel, C.; Jiménez Calzado, Carmen; Gruber, M.; Química Física; Sánchez de Armas, María Rocío; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); Deutsche Forschungsgemeinschaft / German Research Foundation (DFG); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
This dataset supports the study of the thermally induced covalent coupling of cobalt porphyrin (CoP) molecules on an Au(111) surface using scanning tunnelling microscopy and first-principle calculations. While CoP molecules deposited at room temperature remain isolated due to electrostatic repulsion, annealing the substrate leads to their aggregation into chain-like structures with covalent bonding. Three distinct bonding motifs are identified, with calculations revealing weak magnetic coupling between the S=1/2 Co ions. This work evidences a straightforward method for synthesising multinuclear complexes with magnetically coupled spins on surfaces, offering potential applications in molecular spintronics. The dataset contains key input and output files for VASP and ORCA calculations, including optimized geometries of the different studied structures.
Dataset for the preparation of the manuscript 'Dinuclear Fe(II) Spin-Crossover Complex Deposited on the Au(111) Surface: Exploration Based on Quantum-Chemistry Calculations'
(2025-08-28) Jaber El Lala, Iman; Sánchez de Armas, María Rocío; Jiménez Calzado, Carmen; Química Física; Sánchez de Armas, María Rocío; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
This dataset supports the the first computational study dealing with the interaction of a dinuclear Fe(II) spin-crossover complex with a metal surface. Density functional theory-based calculations have been employed to determine the electronic structure and geometry of the deposited molecules and the persistence of the spin transition. The dataset contains key input and output files for VASP calculations, including optimized geometries of the different studied structures as well as Supporting Information file containing additional figures and tables.
Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates, with formula [Fe(L)[MII(CN)4]]], M=Pt, Pd and Ni
(2025-07-30) Jiménez Calzado, Carmen; Arias Olivares, Nelson David; Sánchez de Armas, María Rocío; Química Física; Jiménez Calzado, Carmen; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
This dataset supports the study of the guess-dependent properties of 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks. The dataset corresponds to the Supporting Information file, published with the ccorrespoinding article, that contains the optimized geometries of the MOFs, for the three magnetic states of the Fe centers, and the three different transition metal centers, Ni, Pd and Pt.
Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates
(2025-07-30) Jiménez Calzado, Carmen; Arias Olivares, Nelson David; Sánchez de Armas, María Rocío; Química Física; Jiménez Calzado, Carmen; Junta de Andalucía; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y Eléctricas
This dataset supports the study of the guess-dependent properties of 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks. The dataset contains the optimized geometries of the MOFs, for the three magnetic states of the Fe centers.

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