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- Tang, Qiangqiang; Abella, Laura; Hao, Yajuan; Li, Xiaohong; Wan, Yingbo; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Feng, Lai; Chen, Ning
- INORGANIC CHEMISTRY, 2015, 9845-9852
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- Mechanism of Thioether Oxidation over Di- and Tetrameric Ti Centres: Kinetic and DFT Studies Based on Model Ti-Containing Polyoxometalates
- Skobelev, Igor Y.; Zalomaeva, Olga V.; Kholdeeva, Oxana A.; Poblet, Josep M.; Carbo, Jorge J.
- CHEMISTRY-A EUROPEAN JOURNAL, 2015, 14496-14506
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- Carbon-Nitrogen Bond Construction and Carbon-Oxygen Double Bond Cleavage on a Molecular Titanium Oxonitride: A Combined Experimental and Computational Study
- Carbo, Jorge J.; Garcia-Lopez, Diego; Gonzalez-del Moral, Octavio; Martin, Avelino; Mena, Miguel; Santamaria, Cristina
- INORGANIC CHEMISTRY, 2015, 9401-9412
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- Exploring the activity of a novel Au/TiC(001) model catalyst towards CO and CO2 hydrogenation
- Giacomo Asara, Gian; Ricart, Josep M.; Rodriguez, Jose A.; Illas, Francesc
- SURFACE SCIENCE, 2015, 141-149
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- Computational study of Cr3(dpa)4(NCS)2: Electronic structure and potential energy surface along the chromium chain
- Spivak, Mariano; Lopez, Xavier; de Graaf, Coen
- ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, -
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- Different Factors Govern Chlorination and Encapsulation in Fullerenes: The Case of C-66
- Alegret, Nuria; Abella, Laura; Azmani, Khalid; Rodriguez-Fortea, Antonio; Poblet, Josep M.
- INORGANIC CHEMISTRY, 2015, 7562-7570
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- Sc2O@T-d(19151)-C-76: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies
- Yang, Ting; Hao, Yajuan; Abella, Laura; Tang, Qiangqiang; Li, Xiaohong; Wan, Yingbo; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Feng, Lai; Chen, Ning
- CHEMISTRY-A EUROPEAN JOURNAL, 2015, 11110-11117
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- (2+2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C-80 (M = Sc, Y): A Rotating-Intermediate Mechanism
- Yang, Tao; Nagase, Shigeru; Akasaka, Takeshi; Poblet, Josep M.; Houk, K. N.; Ehara, Masahiro; Zhao, Xiang
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2015, 6820-6828
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- A computational view on the reactions of hydrocarbons with coinage metal complexes
- Besora, Maria; Braga, Ataualpa A. C.; Sameera, W. M. C.; Urbano, Juan; Fructos, Manuel R.; Perez, Pedro J.; Maseras, Feliu
- JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2015, 2-12
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- Electronic Reorganization Triggered by Electron Transfer: The Intervalence Charge Transfer of a Fe3+/Fe2+ Bimetallic Complex
- Domingo, Alex; Angeli, Celestino; de Graaf, Coen; Robert, Vincent
- JOURNAL OF COMPUTATIONAL CHEMISTRY, 2015, 861-869
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- Computational Study on the Mechanism of the Acceleration of 1,3-Dipolar Cycloaddition inside Cucurbit[6]uril
- Goehry, Charles; Besora, Maria; Maseras, Feliu
- ACS CATALYSIS, 2015, 2445-2451
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- Insight into the Mechanisms of Luminescence of Aminobenzonitrile and Dimethylaminobenzonitrile in Polar Solvents. An ab Initio Study
- Gomez, Isabel; Castro, Pedro J.; Reguero, Mar
- JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 1983-1995
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- Supramolecular Recognition Influences Magnetism in [X@(HV8V14O54)-V-IV-O-V](6-) Self-Assemblies with Symmetry-Breaking Guest Anions
- Monakhov, Kirill Yu.; Linnenberg, Oliver; Kozlowski, Piotr; van Leusen, Jan; Besson, Claire; Secker, Tim; Ellern, Arkady; Lopez, Xavier; Poblet, Josep M.; Koegerler, Paul
- CHEMISTRY-A EUROPEAN JOURNAL, 2015, 2387-2397
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- Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates
- Suaud, Nicolas; Lopez, Xavier; Ben Amor, Nadia; Bandeira, Nuno A. G.; de Graaf, Coen; Poblet, Josep M.
- JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 550-559
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- Cubane oxides inside middle-size fullerenes: the next endohedrals to be detected?
- Alegret, Nuria; Abella, Laura; Rodriguez-Fortea, Antonio; Poblet, Josep M.
- THEORETICAL CHEMISTRY ACCOUNTS, 2015, -
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- Synergy and Destructive Interferences between Local Magnetic Anisotropies in Binuclear Complexes
- Guihery, Nathalie; Ruamps, Renaud; Maurice, Remi; de Graaf, Coen
- INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015), 2015, -
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- Unsymmetrical 1,1-diborated multisubstituted sp(3)-carbons formed via a metal-free concerted-asynchronous mechanism (vol 13, pg 9659, 2015)
- Cuenca, Ana B.; Cid, Jessica; Garcia-Lopez, Diego; Carbo, Jorge J.; Fernandez, Elena
- ORGANIC & BIOMOLECULAR CHEMISTRY, 2015, 11772-11772
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- Unsymmetrical 1,1-diborated multisubstituted sp(3)-carbons formed via a metal-free concerted-asynchronous mechanism
- Cuenca, Ana B.; Cid, Jessica; Garcia-Lopez, Diego; Carbo, Jorge J.; Fernandez, Elena
- ORGANIC & BIOMOLECULAR CHEMISTRY, 2015, 9659-9664
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- Multidimensional Photochemistry Model: Application to Aminobenzonitrile and Benzopyran
- Perveaux, Aurelie; Castro, Pedro J.; Reguero, Mar; Meyer, Hans-Dieter; Gatti, Fabien; Lasorne, Benjamin; Lauvergnat, David
- ULTRAFAST PHENOMENA XIX, 2015, 386-390
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- Accurate calculation of P-31 NMR chemical shifts in polyoxometalates
- Pascual-Borras, Magda; Lopez, Xavier; Poblet, Josep M.
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 8723-8731
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- Mixed diboration of alkenes in a metal-free context
- Miralles, Nuria; Cid, Jessica; Cuenca, Ana B.; Carbo, Jorge J.; Fernandez, Elena
- CHEMICAL COMMUNICATIONS, 2015, 1693-1696
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- Small endohedral metallofullerenes: exploration of the structure and growth mechanism in the Ti@C-2n (2n=26-50) family
- Mulet-Gas, Marc; Abella, Laura; Dunk, Paul W.; Rodriguez-Fortea, Antonio; Kroto, Harold W.; Poblet, Josep M.
- CHEMICAL SCIENCE, 2015, 675-686
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- Spin-crossover in phenylazopyridine-functionalized Ni-porphyrin: trans-cis isomerization triggered by pi-pi interactions
- Alcover-Fortuny, Gerard; de Graaf, Coen; Caballol, Rosa
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 217-225
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