- Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)(6)](2+) and [Fe(phen)(3)](2+)
- Sousa, Carmen; de Graaf, Coen; Rudavskyi, Andrii; Broer, Ria
- JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 9720-9727
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- Phenylazopyridine as Switch in Photochemical Reactions. A Detailed Computational Description of the Mechanism of Its Photoisomerization
- Casellas, Josep; Alcover-Fortuny, Gerard; de Graaf, Coen; Reguero, Mar
- MATERIALS, 2017, -
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- Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted gamma-Keggin Polyoxotungstate
- Skobelev, Igor Y.; Evtushok, Vasiliy Yu.; Kholdeeva, Oxana A.; Maksimchuk, Nataliya V.; Maksimovskaya, Raisa I.; Ricart, Josep M.; Poblet, Josep M.; Carbo, Jorge J.
- ACS CATALYSIS, 2017, 8514-8523
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- Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VO2F2@V22O54} cluster
- Kozlowski, Piotr; Notario-Estevez, Almudena; de Graaf, Coen; Lopez, Xavier; Monakhov, Kirill Yu.
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 29767-29771
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- Backbone flexibility of extended metal atom chains. Ab initio molecular dynamics for Cr-3(dpa)(4)X-2 (X = NCS, CN, NO3) in gas and crystalline phases
- Spivak, M.; Arcisauskaite, V.; Lopez, X.; de Graaf, C.
- DALTON TRANSACTIONS, 2017, 15487-15493
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- Size and charge effect of guest cations in the formation of polyoxopalladates: a theoretical and experimental study
- Lang, Zhongling; Yang, Peng; Lin, Zhengguo; Yan, Likai; Li, Ming-Xing; Carbo, Jorge J.; Kortz, Ulrich; Poblet, Josep M.
- CHEMICAL SCIENCE, 2017, 7862-7872
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- Current status of oxide clusterfullerenes
- Abella, Laura; Wang, Yaofeng; Rodriguez-Fortea, Antonio; Chen, Ning; Poblet, Josep M.
- INORGANICA CHIMICA ACTA, 2017, 91-104
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- Transformation of doped graphite into cluster-encapsulated fullerene cages
- Mulet-Gas, Marc; Abella, Laura; Ceron, Maira R.; Castro, Edison; Marshall, Alan G.; Rodriguez-Fortea, Antonio; Echegoyen, Luis; Poblet, Josep M.; Dunk, Paul W.
- NATURE COMMUNICATIONS, 2017, -
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- Dimerization of Endohedral Fullerene in a Superatomic Crystal
- Voevodin, Anastasia; Abella, Laura; Castro, Edison; Paley, Daniel W.; Campos, Luis M.; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Echegoyen, Luis; Roy, Xavier
- CHEMISTRY-A EUROPEAN JOURNAL, 2017, 13305-13308
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- Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C70
- Zhao, Ruisheng; Yuan, Kun; Zhao, Shengdun; Ehara, Masahiro; Nagase, Shigeru; Poblet, Josep M.; Zhao, Xiang
- JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 20481-20488
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- Single crystal structures and theoretical calculations of uranium endohedral metallofullerenes (U@C-2n, 2n=74, 82) show cage isomer dependent oxidation states for U
- Cai, Wenting; Morales-Martinez, Roser; Zhang, Xingxing; Najera, Daniel; Romero, Elkin L.; Metta-Magana, Alejandro; Rodriguez-Fortea, Antonio; Fortier, Skye; Chen, Ning; Poblet, Josep M.; Echegoyen, Luis
- CHEMICAL SCIENCE, 2017, 5282-5290
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- Core-substituted naphthalenediimides anchored on BiVO4 for visible light-driven water splitting (vol 19, pg 2448, 2017)
- Hernandez, Simelys; Ottone, Carminna; Proto, Stefano; Tolod, Kristine Rodulfo; Bernardos, Miriam Diaz de los; Sole-Daura, Albert; Carbo, Jorge J.; Godard, Cyril; Castillon, Sergio; Russo, Nunzio; Saracco, Guido; Claver, Carmen
- GREEN CHEMISTRY, 2017, 2695-2695
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- Tetracobalt-polyoxometalate catalysts for water oxidation: Key mechanistic details
- Soriano-Lopez, Joaquin; Musaev, Djamaladdin G.; Hill, Craig L.; Ramon Galan-Mascaros, Jose; Carbo, Jorge J.; Poblet, Josep M.
- JOURNAL OF CATALYSIS, 2017, 56-63
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- A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains
- Spivak, M.; Arcisauskaite, V.; Lopez, X.; McGrady, J. E.; de Graaf, C.
- DALTON TRANSACTIONS, 2017, 6202-6211
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- Core-substituted naphthalenediimides anchored on BiVO4 for visible light-driven water splitting
- Hernandez, Simelys; Ottone, Carminna; Proto, Stefano; Tolod, Kristhine; Diaz de los Bernardos, Miriam; Sole-Daura, Albert; Carbo, Jorge J.; Godard, Cyril; Castillon, Sergio; Russo, Nunzio; Saracco, Guido; Claver, Carmen
- GREEN CHEMISTRY, 2017, 2448-2462
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- Quantitative Structure-Activity Relationships for the Nucleophilicity of Trivalent Boron Compounds
- Garcia-Lopez, Diego; Cid, Jessica; Marques, Ruben; Fernandez, Elena; Carbo, Jorge J.
- CHEMISTRY-A EUROPEAN JOURNAL, 2017, 5066-5075
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- Assembly Mechanism of Zr-Containing and Other TM-Containing Polyoxometalates
- Jimenez-Lozano, Pablo; Sole-Daura, Albert; Wipff, Georges; Poblet, Josep M.; Chaumont, Alain; Carbo, Jorge J.
- INORGANIC CHEMISTRY, 2017, 4148-4156
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- Counterintuitive Adsorption of [PW11O39](7-) on Au(100)
- Lang, Zhongling; Aparicio-Angles, Xavier; Weinstock, Ira; Clotet, Anna; Poblet, Josep M.
- INORGANIC CHEMISTRY, 2017, 3961-3969
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- Real-time molecular scale observation of crystal formation
- Schreiber, Roy E.; Houben, Lothar; Wolf, Sharon G.; Leitus, Gregory; Lang, Zhong-Ling; Carbo, Jorge J.; Poblet, Josep M.; Neumann, Ronny
- NATURE CHEMISTRY, 2017, 369-373
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- Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium
- Spivak, Mariano; Vogiatzis, Konstantinos D.; Cramer, Christopher J.; de Graaf, Coen; Gagliardi, Laura
- JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 1727-1734
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- [Co-9(H2O)(6)(OH)(3)(HPO4)(2) (PW9O34)(3)](16-): A Highly Efficient Catalyst for Water Oxidation
- Soriano-Lopez, J.; Goberna-Ferron, S.; Carbo, J. J.; Poblet, J. M.; Galan-Mascaros, J. R.
- ADVANCES IN INORGANIC CHEMISTRY, VOL 69: POLYOXOMETALATE CHEMISTRY, 2017, 155-179
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- Ab Initio Modeling and Calculations of Magnetic Properties
- Schnack, Juergen; de Graaf, Coen
- MOLECULAR MAGNETIC MATERIALS: CONCEPTS AND APPLICATIONS, 2017, 447-471
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