Search Results - "Graaf, Coen"

Effect of Second‐Order Spin–Orbit Coupling on the Interaction between Spin States in Spin‐Crossover Systems by Sousa, Carmen, Domingo, Alex, de Graaf, Coen

“…The second‐order spin–orbit coupling is evaluated in two transition‐metal complexes to establish the effect on the deactivation mechanism of the excited…”
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Photoinduced Mo−CN Bond Breakage in Octacyanomolybdate Leading to Spin Triplet Trapping by Qi, Xinghui, Pillet, Sébastien, Graaf, Coen, Magott, Michał, Bendeif, El‐Eulmi, Guionneau, Philippe, Rouzières, Mathieu, Marvaud, Valérie, Stefańczyk, Olaf, Pinkowicz, Dawid, Mathonière, Corine

“…The photoinduced properties of the octacoordinated complex K4MoIV(CN)8⋅2 H2O were studied by theoretical calculations, crystallography, and optical and…”
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Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians by Maurice, Rémi, Bastardis, Roland, Graaf, Coen de, Suaud, Nicolas, Mallah, Talal, Guihéry, Nathalie

“…Monometallic Ni(II) and Co(II) complexes with large magnetic anisotropy are studied using correlated wave function based ab initio calculations. Based on the…”
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Deactivation of Excited States in Transition‐Metal Complexes: Insight from Computational Chemistry by Sousa, Carmen, Alías, Marc, Domingo, Alex, de Graaf, Coen

“…Investigation of the excited‐state decay dynamics of transition‐metal systems is a crucial step for the development of photoswitchable molecular based…”
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Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States by Linnenberg, Oliver, Moors, Marco, Notario-Estévez, Almudena, López, Xavier, de Graaf, Coen, Peter, Sophia, Baeumer, Christoph, Waser, Rainer, Monakhov, Kirill Yu

“…The sustainable development of IT-systems requires a quest for novel concepts to address further miniaturization, performance improvement, and energy…”
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Characterization of a strong covalent Th3+–Th3+ bond inside an Ih(7)-C80 fullerene cage by Zhuang, Jiaxin, Morales-Martínez, Roser, Zhang, Jiangwei, Wang, Yaofeng, Yao, Yang-Rong, Pei, Cuiying, Rodríguez-Fortea, Antonio, Wang, Shuao, Echegoyen, Luis, de Graaf, Coen, Poblet, Josep M., Chen, Ning

“…The nature of the actinide-actinide bonds is of fundamental importance to understand the electronic structure of the 5 f elements. It has attracted…”
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Molecular Transition Metal Oxide Electrocatalysts for the Reversible Carbon Dioxide–Carbon Monoxide Transformation by Azaiza‐Dabbah, Dima, Vogt, Charlotte, Wang, Fei, Masip‐Sánchez, Albert, Graaf, Coen, Poblet, Josep M., Haviv, Eynat, Neumann, Ronny

“…Carbon monoxide dehydrogenase (CODH) enzymes are active for the reversible CO oxidation–CO2 reduction reaction and are of interest in the context of CO2…”
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Photoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)–Polyoxometalate Hybrid Compound by Ci, Chenggang, Carbó, Jorge J, Neumann, Ronny, Graaf, Coen de, Poblet, Josep M

“…The photoreduction mechanism of carbon dioxide to carbon monoxide by the Re–organic hybrid polyoxometalates (POMs) {NaH­[PW12O40]3–ReIL­(CO)3DMA} n− (L =…”
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Origin of the Magnetic Anisotropy in Heptacoordinate NiII and CoII Complexes by Ruamps, Renaud, Batchelor, Luke J., Maurice, Rémi, Gogoi, Nayanmoni, Jiménez-Lozano, Pablo, Guihéry, Nathalie, de Graaf, Coen, Barra, Anne-Laure, Sutter , Jean-Pascal, Mallah, Talal

“…The nature and magnitude of the magnetic anisotropy of heptacoordinate mononuclear NiII and CoII complexes were investigated by a combination of experiment and…”
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Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium by Spivak, Mariano, Vogiatzis, Konstantinos D, Cramer, Christopher J, Graaf, Coen de, Gagliardi, Laura

“…Multiconfigurational electronic structure theory calculations including spin–orbit coupling effects were performed on four uranium-based…”
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Phenylazopyridine as Switch in Photochemical Reactions. A Detailed Computational Description of the Mechanism of Its Photoisomerization by Casellas, Josep, Alcover-Fortuny, Gerard, de Graaf, Coen, Reguero, Mar

“…Azo compounds are organic photochromic systems that have the possibility of switching between and isomers under irradiation. The different photochemical…”
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Improving the calculation of magnetic coupling constants in MRPT methods by Spivak, Mariano, Angeli, Celestino, Calzado, Carmen J., de Graaf, Coen

“…The magnetic coupling in transition metal compounds with more than one unpaired electron per magnetic center has been studied with multiconfigurational…”
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Switchable Rashba anisotropy in layered hybrid organic–inorganic perovskite by hybrid improper ferroelectricity by Wang, Fei, Gao, Heng, de Graaf, Coen, Poblet, Josep M., Campbell, Branton J., Stroppa, Alessandro

“…Hybrid organic–inorganic perovskites (HOIPs) are introducing exotic directions in the photovoltaic materials landscape. The coexistence of inversion symmetry…”
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Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians by Malrieu, Jean Paul, Caballol, Rosa, Calzado, Carmen J, de Graaf, Coen, Guihéry, Nathalie

“…A study investigated the magnetic interactions in molecules and highly correlated materials and presents a theoretical overview of the physical content,…”
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Methods for describing open-shell systems: Following the trail of Rosa Caballol's research by de Graaf, Coen, Reguero, Mar

“…On the occasion of the celebration of Prof. Rosa Caballol's 65's birthday, a symposium was organized by the Quantum Chemistry Group of the Universitat Rovira i…”
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Electronic Structure and Redox Properties of Metal Nitride Endohedral Fullerenes M3N@C2n (M=Sc, Y, La, and Gd; 2n=80, 84, 88, 92, 96) by Valencia, Ramón, Rodríguez-Fortea, Antonio, Clotet, Anna, de Graaf, Coen, Chaur, Manuel N., Echegoyen, Luis, Poblet, Josep M.

“…An extensive study of the redox properties of metal nitride endohedral fullerenes (MNEFs) based on DFT computational calculations has been performed. The…”
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Rigorous Extraction of the Anisotropic Multispin Hamiltonian in Bimetallic Complexes from the Exact Electronic Hamiltonian by Maurice, Rémi, Guihéry, Nathalie, Bastardis, Roland, Graaf, Coen de

“…The magnetic anisotropy of the [Ni2(en)4Cl2]2+ (en = ethylenediamine) complex has been studied using wave function based computational schemes. The spin−orbit…”
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On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes by Queralt, Núria, Taratiel, David, de Graaf, Coen, Caballol, Rosa, Cimiraglia, Renzo, Angeli, Celestino

“…The performance of multiconfigurational second-order perturbation techniques is established for the calculation of small magnetic couplings in heterobinuclear…”
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Molecular Transition Metal Oxide Electrocatalysts for the Reversible Carbon Dioxide–Carbon Monoxide Transformation by Azaiza‐Dabbah, Dima, Vogt, Charlotte, Wang, Fei, Masip‐Sánchez, Albert, Graaf, Coen, Poblet, Josep M., Haviv, Eynat, Neumann, Ronny

“…Carbon monoxide dehydrogenase (CODH) enzymes are active for the reversible CO oxidation–CO2 reduction reaction and are of interest in the context of CO2…”
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U2N@Ih(7)-C80: fullerene cage encapsulating an unsymmetrical U(iv)=N=U(v) cluster by Li, Xiaomeng, Roselló, Yannick, Yang-Rong, Yao, Zhuang, Jiaxin, Zhang, Xingxing, Rodríguez-Fortea, Antonio, Coen de Graaf, Echegoyen, Luis, Poblet, Josep M, Chen, Ning

“…For the first time, an actinide nitride clusterfullerene, U2N@Ih(7)-C80, is synthesized and fully characterized by X-ray single crystallography and multiple…”
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