- Bottom-up formation of endohedral mono-metallofullerenes is directed by charge transfer
- Dunk, Paul W.; Mulet-Gas, Marc; Nakanishi, Yusuke; Kaiser, Nathan K.; Rodriguez-Fortea, Antonio; Shinohara, Hisanori; Poblet, Josep M.; Marshall, Alan G.; Kroto, Harold W.
- NATURE COMMUNICATIONS, 2014, -
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- Design and fabrication of memory devices based on nanoscale polyoxometalate clusters
- Busche, Christoph; Vila-Nadal, Laia; Yan, Jun; Miras, Haralampos N.; Long, De-Liang; Georgiev, Vihar P.; Asenov, Asen; Pedersen, Rasmus H.; Gadegaard, Nikolaj; Mirza, Muhammad M.; Paul, Douglas J.; Poblet, Josep M.; Cronin, Leroy
- NATURE, 2014, 545-549
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- Artificial chemical and magnetic structure at the domain walls of an epitaxial oxide
- Farokhipoor, S.; Magen, C.; Venkatesan, S.; Iniguez, J.; Daumont, C. J. M.; Rubi, D.; Snoeck, E.; Mostovoy, M.; de Graaf, C.; Mueller, A.; Doeblinger, M.; Scheu, C.; Noheda, B.
- NATURE, 2014, 379-+
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- Catalytic Copper-Mediated Ring Opening and Functionalization of Benzoxazoles
- Corro, Macarena; Besora, Maria; Maya, Celia; Alvarez, Eleuterio; Urbano, Juan; Fructos, Manuel R.; Maseras, Feliu; Perez, Pedro J.
- ACS CATALYSIS, 2014, 4215-4222
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- Alkaline Earth Guests in Polyoxopalladate Chemistry: From Nanocube to Nanostar via an Open-Shell Structure
- Yang, Peng; Xiang, Yixian; Lin, Zhengguo; Bassil, Bassem S.; Cao, Jie; Fan, Linyuan; Fan, Yanxuan; Li, Ming-Xing; Jimenez-Lozano, Pablo; Carbo, Jorge J.; Poblet, Josep M.; Kortz, Ulrich
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2014, 11974-11978
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- Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction
- Rodriguez, Jose A.; Ramirez, Pedro J.; Giacomo Asara, Gian; Vines, Francesc; Evans, Jaime; Liu, Ping; Ricart, Josep M.; Illas, Francesc
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2014, 11270-11274
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- Improving the Calculation of Magnetic Coupling Constants in MRPT Methods
- Spivak, Mariano; Angeli, Celestino; Calzado, Carmen J.; de Graaf, Coen
- JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 1665-1671
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- Pd-Catalysed Mono- and Dicarbonylation of Aryl Iodides: Insights into the Mechanism and the Selectivity
- Fernandez-Alvarez, Victor M.; de la Fuente, Veronica; Godard, Cyril; Castillon, Sergio; Claver, Carmen; Maseras, Feliu; Carbo, Jorge J.
- CHEMISTRY-A EUROPEAN JOURNAL, 2014, 10982-10989
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- New Insights into the Structure of the C-Terminated beta-Mo2C (001) Surface from First-Principles Calculations
- Asara, Gian Giacomo; Roldan, Alberto; Ricart, Josep M.; Rodriguez, Jose A.; Illas, Francesc; de Leeuw, Nora H.
- JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 19224-19231
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- Aerobic Carbon-Carbon Bond Cleavage of Alkenes to Aldehydes Catalyzed by First-Row Transition-Metal-Substituted Polyoxometalates in the Presence of Nitrogen Dioxide
- Rubinstein, Amir; Jimenez-Lozanao, Pablo; Carbo, Jorge J.; Poblet, Josep M.; Neumann, Ronny
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 10941-10948
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- Looking for the species responsible of the anomalous fluorescence band in ortho-, meta- and para-(di-tert-butylamino)benzonitrile
- Mercier, Yannick; Reguero, Mar
- COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 212-218
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- Reversible Control of Crystalline Rotors by Squeezing Their Hydrogen Bond Cloud Across a Halogen Bond-Mediated Phase Transition
- Lemouchi, Cyprien; Yamamoto, Hiroshi M.; Kato, Reizo; Simonov, Sergey; Zorina, Leokadiya; Rodriguez-Fortea, Antonio; Canadell, Enric; Wzietek, Pawel; Iliopoulos, Konstantinos; Gindre, Denis; Chrysos, Michael; Batail, Patrick
- CRYSTAL GROWTH & DESIGN, 2014, 3375-3383
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- Effect of Electron (De)localization and Pairing in the Electrochemistry of Polyoxometalates: Study of Wells-Dawson Molybdotungstophosphate Derivatives
- Parent, Loic; Aparicio, Pablo A.; de Oliveira, Pedro; Teillout, Anne-Lucie; Poblet, Josep M.; Lopez, Xavier; Mbomekalle, Israel M.
- INORGANIC CHEMISTRY, 2014, 5941-5949
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- Understanding alpha,beta-Unsaturated Imine Formation from Amine Additions to alpha,beta-Unsaturated Aldehydes and Ketones: An Analytical and Theoretical Investigation
- Calow, Adam D. J.; Carbo, Jorge J.; Cid, Jessica; Fernandez, Elena; Whiting, Andrew
- JOURNAL OF ORGANIC CHEMISTRY, 2014, 5163-5172
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- When reconstruction comes around: Ni, Cu, and Au adatoms on delta-MoC(001)
- Giacomo Asara, Gian; Vines, Francesc; Ricart, Josep M.; Rodriguez, Jose A.; Illas, Francesc
- SURFACE SCIENCE, 2014, 32-36
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- Computational approach to the study of thermal spin crossover phenomena
- Rudavskyi, Andrii; Sousa, Carmen; de Graaf, Coen; Havenith, Remco W. A.; Broer, Ria
- JOURNAL OF CHEMICAL PHYSICS, 2014, -
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- Interplay between Local Anisotropies in Binuclear Complexes
- Ruamps, Renaud; Maurice, Remi; de Graaf, Coen; Guihery, Nathalie
- INORGANIC CHEMISTRY, 2014, 4508-4516
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- A Crystalline Hybrid of Paddlewheel Copper( II) Dimers and Molecular Rotors: Singlet-triplet Dynamics Revealed by Variable-temperature Proton Spin-lattice Relaxation
- Bastien, Guillaume; Lemouchi, Cyprien; Wzietek, Pawel; Simonov, Sergey; Zorina, Leokadiya; Rodriguez-Fortea, Antonio; Canadell, Enric; Batail, Patrick
- ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2014, 1127-1133
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- Methods for Describing Open-Shell Systems: Following the Trail of Rosa Caballol's Research
- de Graaf, Coen; Reguero, Mar
- INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2014, 481-492
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- Magnetochemical Complexity of Hexa- and Heptanuclear Wheel Complexes of Late-3d Ions Supported by N, O- Donor PyridylMethanolate Ligands
- Monakhov, Kirill Yu.; Lopez, Xavier; Speldrich, Manfred; van Leusen, Jan; Koegerler, Paul; Braunstein, Pierre; Poblet, Josep M.
- CHEMISTRY-A EUROPEAN JOURNAL, 2014, 3769-3781
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- Reaction of Alkynes and Azides: Not Triazoles Through Copper-Acetylides but Oxazoles Through Copper-Nitrene Intermediates
- Haldon, Estela; Besora, Maria; Cano, Israel; Cambeiro, Xacobe C.; Pericas, Miquel A.; Maseras, Feliu; Carmen Nicasio, M.; Perez, Pedro J.
- CHEMISTRY-A EUROPEAN JOURNAL, 2014, 3463-3474
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- H2S as reactive hydrogen source
- Baltrusaitis, Jonas; Patterson, Eric; de Graaf, Coen; Broer, Ria
- ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, -
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- Analysis of the spin crossover mechanism in Fe(II) complexes
- Rudavskyi, Andrii; Broer, Ria; Etinski, Mihajlo; de Graaf, Coen; Havenith, Remco N. A.; Marian, Christel M.; Sousa, Carmen; Tatchen, Jorg
- ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, -
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- Dicobalt-mu-oxo Polyoxometalate Compound, [(alpha(2)-P2W17O61Co)(2)O](14-): A Potent Species for Water Oxidation, C-H Bond Activation, and Oxygen Transfer
- Barats-Damatov, Delina; Shimon, Linda J. W.; Weiner, Lev; Schreiber, Roy E.; Jimenez-Lozano, Pablo; Poblet, Josep M.; de Graaf, Coen; Neumann, Ronny
- INORGANIC CHEMISTRY, 2014, 1779-1787
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- Nature of Zr-Monosubstituted Monomeric and Dimeric Polyoxometalates in Water Solution at Different pH Conditions: Static Density Functional Theory Calculations and Dynamic Simulations
- Jimenez-Lozano, Pablo; Carbo, Jorge J.; Chaumont, Alain; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Wipff, Georges
- INORGANIC CHEMISTRY, 2014, 778-786
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- Gold(I) Carbenes by Retro-Buchner Reaction: Generation and Fate
- Wang, Yahui; McGonigal, Paul R.; Herle, Bart; Besora, Maria; Echavarren, Antonio M.
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 801-809
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- Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians
- Malrieu, Jean Paul; Caballol, Rosa; Calzado, Carmen J.; de Graaf, Coen; Guihery, Nathalie
- CHEMICAL REVIEWS, 2014, 429-492
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- Changing gears to neutral in a polymorph of one-dimensional arrays of cogwheel-like pairs of molecular rotors
- Bastien, Guillaume; Lemouchi, Cyprien; Allain, Magali; Wzietek, Pawel; Rodriguez-Fortea, Antonio; Canadell, Enric; Iliopoulos, Konstantinos; Gindre, Denis; Chrysos, Michael; Batail, Patrick
- CRYSTENGCOMM, 2014, 1241-1244
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- Maximum aromaticity or maximum pentagon separation; which is the origin behind the stability of endohedral metallofullerenes?
- Rodriguez-Fortea, Antonio; Poblet, Josep M.
- FARADAY DISCUSSIONS, 2014, 201-213
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- Recent Advances in Fullerene Science
- Dunk, P. W.; Mulet-Gas, M.; Rodriguez-Fortea, A.; Poblet, J. M.; Marshall, A. G.; Kroto, H. W.
- PROCEEDINGS OF THE 29TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS, 2014, 862-869
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- A comparative synthetic, magnetic and theoretical study of functional M4Cl4 cubane-type Co(II) and Ni(II) complexes
- Ghisolfi, Alessio; Monakhov, Kirill Yu.; Pattacini, Roberto; Braunstein, Pierre; Lopez, Xavier; de Graaf, Coen; Speldrich, Manfred; van Leusen, Jan; Schilder, Helmut; Koegerler, Paul
- DALTON TRANSACTIONS, 2014, 7847-7859
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- O-17 NMR chemical shifts in oxometalates: from the simplest monometallic species to mixed-metal polyoxometalates
- Pascual-Borras, Magda; Lopez, Xavier; Rodriguez-Fortea, Antonio; Errington, R. John; Poblet, Josep M.
- CHEMICAL SCIENCE, 2014, 2031-2042
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- A theoretical study of the activity in Rh-catalysed hydroformylation: the origin of the enhanced activity of the pi-acceptor phosphinine ligand
- Aguado-Ullate, Sonia; Baker, John A.; Gonzalez-Gonzalez, Vanessa; Mueller, Christian; Hirst, Jonathan D.; Carbo, Jorge J.
- CATALYSIS SCIENCE & TECHNOLOGY, 2014, 979-987
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- Pd(II) complexes with 3,3 '-substituted bipyridine ligands: Synthesis, crystal structure, DFT calculations and catalytic studies in compressed carbon dioxide
- Campos-Carrasco, Ariadna; Bruce, Marlene; Reguero, Mar; Masdeu-Bulto, Anna M.
- INORGANICA CHIMICA ACTA, 2014, 285-295
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