Search Results - "Graaf, Coen de"

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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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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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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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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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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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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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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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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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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Ultrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2′-bipyridine)3]2 by Sousa, Carmen, de Graaf, Coen, Rudavskyi, Andrii, Broer, Ria, Tatchen, Jörg, Etinski, Mihajlo, Marian, Christel M.

“…The mechanism of the light‐induced spin crossover of the [Fe(bpy)3]2+ complex (bpy=2,2′‐bipyridine) has been studied by combining accurate electronic‐structure…”
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Study of the Light-Induced Spin Crossover Process of the [FeII(bpy)3]2+ Complex by de Graaf, Coen, Sousa, Carmen

“…Ab initio calculations have been performed on [FeII(bpy)3]2+ (bpy=bipyridine) to establish the variation of the energy of the electronic states relevant to…”
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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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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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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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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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Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions by Pápai, Mátyás, Vankó, György, de Graaf, Coen, Rozgonyi, Tamás

“…The electronic structure relevant to low spin (LS)↔high spin (HS) transitions in Fe­(II) coordination compounds with a FeN6 core are studied. The selected…”
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Actinide-lanthanide single electron metal-metal bond formed in mixed-valence di-metallofullerenes by Yan, Yingjing, Abella, Laura, Sun, Rong, Fang, Yu-Hui, Roselló, Yannick, Shen, Yi, Jin, Meihe, Rodríguez-Fortea, Antonio, de Graaf, Coen, Meng, Qingyu, Yao, Yang-Rong, Echegoyen, Luis, Wang, Bing-Wu, Gao, Song, Poblet, Josep M., Chen, Ning

“…Understanding metal-metal bonding involving f-block elements has been a challenging goal in chemistry. Here we report a series of mixed-valence…”
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Theoretical Determination of the Zero-Field Splitting in Copper Acetate Monohydrate by Maurice, Rémi, Sivalingam, Kanthen, Ganyushin, Dmitry, Guihéry, Nathalie, de Graaf, Coen, Neese, Frank

“…The zero-field splitting of the copper acetate monohydrate complex is studied using wave function based calculations. The anisotropy parameters extracted from…”
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