- Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@C-1(17418)-C-76, U@C-1(28324)-C-80, and Th@C-1(28324)-C-80: Low-Symmetry Cage Selection Directed by a Tetravalent Ion
- Cai, Wenting; Abella, Laura; Zhuang, Jiaxin; Zhang, Xingxing; Feng, Lai; Wang, Yaofeng; Morales-Martinez, Roser; Esper, Ronda; Boero, Mauro; Metta-Magana, Alejandro; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Echegoyen, Luis; Chen, Ning
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2018, 18039-18050
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- Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States
- Linnenberg, Oliver; Moors, Marco; Notario-Estevez, Almudena; Lopez, Xavier; de Graaf, Coen; Peter, Sophia; Baeumer, Christoph; Waser, Rainer; Monakhov, Kirill Yu
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2018, 16635-16640
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- Searching for Hidden Descriptors in the Metal-Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results
- Lakuntza, Oier; Besora, Maria; Maseras, Feliu
- INORGANIC CHEMISTRY, 2018, 14660-14670
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- Copper-mediated reduction of azides under seemingly oxidising conditions: catalytic and computational studies
- Zelenay, Benjamin; Besora, Maria; Monasterio, Zaira; Ventura-Espinosa, David; White, Andrew J. P.; Maseras, Feliu; Diez-Gonzalez, Silvia
- CATALYSIS SCIENCE & TECHNOLOGY, 2018, 5763-5773
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- Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica-Supported Catalyst
- Zhang, Teng; Sole-Daura, Albert; Hostachy, Sarah; Blanchard, Sebastien; Paris, Celine; Li, Yanling; Carbo, Jorge J.; Poblet, Josep M.; Proust, Anna; Guillemot, Geoffroy
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2018, 14903-14914
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- Measuring the Relative Reactivity of the Carbon-Hydrogen Bonds of Alkanes as Nucleophiles
- Olmos, Andrea; Gava, Riccardo; Noverges, Barbara; Bellezza, Delia; Jacob, Kane; Besora, Maria; Sameera, W. M. Chamil; Etienne, Michel; Maseras, Feliu; Asensio, Gregorio; Caballero, Ana; Perez, Pedro J.
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2018, 13848-13852
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- Relevance of Protons in Heterolytic Activation of H2O2 over Nb(V): Insights from Model Studies on Nb-Substituted Polyoxometalates
- Maksimchuk, Nataliya V.; Maksimov, Gennadii M.; Evtushok, Vasilii Yu; Ivanchikova, Irina D.; Chesalov, Yuriy A.; Maksimovskaya, Raisa I.; Kholdeeva, Oxana A.; Sole-Daura, Albert; Poblet, Josep M.; Carbo, Jorge J.
- ACS CATALYSIS, 2018, 9722-9737
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- Transition-Metal-Free Stereoselective Borylation of Allenamides
- Garcia, Lorena; Sendra, Jana; Miralles, Nuria; Reyes, Efraim; Carbo, Jorge J.; Vicario, Jose L.; Fernandez, Elena
- CHEMISTRY-A EUROPEAN JOURNAL, 2018, 14059-14063
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- Mixed Dimetallic Cluster Fullerenes: ScGdO@C-3v(8)-C-82 and ScGdC2@C-2v(9)-C-82
- Yang, Wei; Abella, Laura; Wang, Yaofeng; Li, Xiaohong; Gu, Jiali; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning
- INORGANIC CHEMISTRY, 2018, 11597-11605
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- Purification of Uranium-based Endohedral Metallofullerenes (EMFs) by Selective Supramolecular Encapsulation and Release
- Fuertes-Espinosa, Carles; Gomez-Torres, Alejandra; Morales-Martinez, Roser; Rodriguez-Fortea, Antonio; Garcia-Simon, Cristina; Gandara, Felipe; Imaz, Inhar; Juanhuix, Judith; Maspoch, Daniel; Poblet, Josep M.; Echegoyen, Luis; Ribas, Xavi
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2018, 11294-11299
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- Understanding the mechanism of transition metal-free anti addition to alkynes: the selenoboration case
- Garcia-Lopez, Diego; Civit, Marc G.; Vogels, Christopher M.; Ricart, Josep M.; Westcott, Stephen A.; Fernandez, Elena; Carbo, Jorge J.
- CATALYSIS SCIENCE & TECHNOLOGY, 2018, 3617-3628
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- Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4-, SCN-, VO2F2-): a combined theoretical approach
- Notario-Estevez, Almudena; Kozlowski, Piotr; Linnenberg, Oliver; de Graaf, Coen; Lopez, Xavier; Monakhov, Kirill Yu.
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 17847-17858
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- Ultrafast internal conversion in 4-aminobenzonitrile occurs sequentially along the seam
- Castro, Pedro J.; Perveaux, Aurelie; Lauvergnat, David; Reguero, Mar; Lasorne, Benjamin
- CHEMICAL PHYSICS, 2018, 30-36
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- Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors Dynamics
- Simonov, Sergey; Zorina, Leokadiya; Wzietek, Pawel; Rodriguez-Fortea, Antonio; Canadell, Enric; Meziere, Cecile; Bastien, Guillaume; Lemouchi, Cyprien; Garcia-Garibay, Miguel A.; Batail, Patrick
- NANO LETTERS, 2018, 3780-3784
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- Computational Description of a Huisgen Cycloaddition Inside a Self-Assembled Nanocapsule
- Goehry, Charles; Besora, Maria; Maseras, Feliu
- EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2018, 2103-2109
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- Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems
- Sousa, Carmen; Domingo, Alex; de Graaf, Coen
- CHEMISTRY-A EUROPEAN JOURNAL, 2018, 5146-5152
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- Copper-Catalyzed Borylative Ring Closing C-C Coupling toward Spiro- and Dispiroheterocycles
- Royes, Jordi; Ni, Shaofei; Farre, Albert; La Cascia, Enrico; Carbo, Jorge J.; Cuenca, Ana B.; Maseras, Feliu; Fernandez, Elena
- ACS CATALYSIS, 2018, 2833-2838
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- Computationally Guided Design of a Readily Assembled Phosphite- Thioether Ligand for a Broad Range of Pd-Catalyzed Asymmetric Allylic Substitutions
- Biosca, Maria; Margalef, Jessica; Caldentey, Xisco; Besora, Maria; Rodriguez-Escrich, Caries; Salto, Joan; Carnbeiro, Xacobe C.; Maseras, Feliu; Pamies, Oscar; Dieguez, Montserrat; Pericas, Miguel A.
- ACS CATALYSIS, 2018, 3587-3601
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- Double functionalization of a fullerene in drastic arc-discharge conditions: synthesis and formation mechanism of C-2v(2)-C78Cl6(C5Cl6)
- Gao, Cong-Li; Abella, Laura; Tian, Han-Rui; Zhang, Xin; Zhong, Yuan-Yuan; Tan, Yuan-Zhi; Wu, Xin-Zhou; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun
- CARBON, 2018, 286-292
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- Probing the formation of halogenated endohedral metallofullerenes: Predictions confirmed by experiments
- Moreno-Vicente, Antonio; Mulet-Gas, Marc; Dunk, Paul W.; Poblet, Josep M.; Rodriguez-Fortea, Antonio
- CARBON, 2018, 750-757
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- Formation of C-2v-C-72(11188)Cl-4: A Particularly Stable Non-IPR Fullerene
- Moreno-Vicente, Antonio; Abella, Laura; Azmani, Khalid; Rodriguez-Fortea, Antonio; Poblet, Josep M.
- JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 2288-2296
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- Bonding Insights from Structural and Spectroscopic Comparisons of {SnW5} and {TiW5} Alkoxido- and Aryloxido-Substituted Lindqvist Polyoxometalates
- Kandasamy, Balamurugan; Bruce, Peter G.; Clegg, William; Harrington, Ross W.; Rodriguez-Fortea, Antonio; Pascual-Borras, Magda; Errington, R. John
- CHEMISTRY-A EUROPEAN JOURNAL, 2018, 2750-2757
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- Self-Sorting of Heteroanions in the Assembly of Cross-Shaped Polyoxometalate Clusters
- Zheng, Qi; Vila-Nadal, Laia; Lang, Zhongling; Chen, Jia-Jia; Long, De-Liang; Mathieson, Jennifer S.; Poblet, Josep M.; Cronin, Leroy
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2018, 2595-2601
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- Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches
- Besora, Maria; Vidossich, Pietro; Lledos, Agusti; Ujaque, Gregori; Maseras, Feliu
- JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 1392-1399
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- Quantum Chemical Study of the Interligand Electron Transfer in Ru Polypyridyl Complexes
- Alcover-Fortuny, Gerard; Wu, Jianfang; Caballol, Rosa; de Graaf, Coen
- JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 1114-1123
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- Photosensitization Versus Photocyclization: Competitive Reactions of Phenylphenalenone in Its Role as Phytoanticipins in Plant Defense Strategies
- Casellas, Josep; Reguero, Mar
- JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 811-821
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- Asymmetric Choreography in Pairs of Orthogonal Rotors
- Rodriguez-Fortea, Antonio; Kaleta, Jiri; Meziere, Cepcile; Allain, Magali; Canadell, Enric; Wzietek, Pawel; Michl, Josef; Batail, Patrick
- ACS OMEGA, 2018, 1293-1297
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- Polyoxometalate electrocatalysts based on earth-abundant metals for efficient water oxidation in acidic media
- Blasco-Ahicart, Marta; Soriano-Lopez, Joaquin; Carbo, Jorge J.; Poblet, Josep M.; Galan-Mascaros, J. R.
- NATURE CHEMISTRY, 2018, 24-30
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