| 30 |
- Reversible single crystal photochemistry and spin state switching in a metal-cyanide complex
- Magott, Michal; Arczynski, Miroslaw; Malec, Leszek; Rams, Michal; Rouzieres, Mathieu; Rogalev, Andrei; Wilhelm, Fabrice; Oyarzabal, Itziar; Lohmiller, Thomas; Schnegg, Alexander; de Graaf, Coen; Mathoniere, Corine; Clerac, Rodolphe; Pinkowicz, Dawid
- NATURE COMMUNICATIONS, 16,2025
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| 29 |
- Bingel-Hirsch reaction on actinidofullerene U@C2v(9)-C82: Improved regioselectivity compared to lanthanide counterpart
- Torrens, Daniel; Li, Bei; Wang, Qin; Abella, Laura; Yao, Yang-Rong; Poblet, Josep M; Chen, Ning; Rodriguez-Fortea, Antonio
- The Journal of chemical physics, 163, 2025
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| 28 |
- Exploring copper β-diketiminate complexes for heterogeneous ammonia oxidation anchored on graphitic surfaces via CH-π and π-π interactions
- Gutierrez-Orgaz, Josep A.; Nicaso, Marco; Beiler, Anna M.; Martinez-Belmonte, Marta; Benet-Buchholz, Jordi; Segado-Centellas, Mireia; Sala, Xavier; Bo, Carles; Llobet, Antoni
- CHEMCATCHEM, 2025
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| 27 |
- Foreword to the special issue on the electronic structure: principles and applications (ESPA 2024) conference
- de Graaf, C; Reguero, M; Ruiz-López, MF
- THEORETICAL CHEMISTRY ACCOUNTS, 144, 2025
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| 26 |
- Tuning Oxygen Occupancy within Metal-Oxo Clusters for Enhancing Catalytic Activity of Zr-MOFs
- Simms, C; Mullaliu, A; Sarson, ET; Solé-Daura, A; Puiggalí-Jou, J; Carbó, JJ; Aquilanti, G; Parac-Vogt, TN
- ACS CATALYSIS, 15, 14279-14292, 2025
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| 25 |
- Palladium-Catalyzed Telomerization of Isoprene with Amines: Ligands and Solvents Working Together to Improve the
- Colavida, J; Penido, RG; Collado, A; Ricart, JM; Godard, C; Claver, C; Carbó, JJ; dos Santos, EN; Castillon, S
- CHEMCATCHEM, 2025
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| 24 |
- Ligand-Mediated Proton-Coupled Electron Injection into Reactive Cores of Soluble Macroanion-Like Complexes of Titanium
- Raula, M; Avnaim, SD; Kar, A; Samin, M; Roy, S; Baranov, M; Leffler, N; Lang, ZL; Poblet, JM; Weinstock, IA, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 24653-24661, 2025
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| 23 |
- Cu-Catalyzed Chemoselective Borylcupration of Borylated (Z)-Skipped Dienoates: A Case Study for the Synthesis of gem-
- Pujol, M; Bru, G; Mazuryk, T; Tarasewicz, A; Carbó, JJ; Méndez, M; Fernández, E
- ACS CATALYSIS, 15, 12063-12074, 2025
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| 22 |
- The overlapping fragment approach for non-orthogonal configuration interaction with fragments
- Sousa, C; Dong, X; Broer, R; Straatsma, TP; de Graaf, C
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 15163-15175, 2025
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| 21 |
- Size and Surface Effects in the Ultrafast Dynamics of Strongly Cooperative Spin-Crossover Nanoparticles
- Haddock, Tyler N.; Delgado, Teresa; Alias-Rodriguez, Marc; de de Graaf, Coen; Enachescu, Cristian; van der Veen, Renske M.
- SMALL, 21, 2025
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| 20 |
- Hydrogen evolution reaction evidenced for Mo2O2S2-thiosemicarbazone coordination complexes
- Buils, Jordi; Calancea, Sergiu; Bouaouni, Yasmine; Alchamandi, Roa; Laurans, Maxime; Cebotari, Diana; Marrot, Jerome; Fregnaux, Mathieu; Gulea, Aurelian; Segado-Centellas, Mireia; Bo, Carles; Floquet, Sebastien
- DALTON TRANSACTIONS, 2025
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| 19 |
- Access to amidines via C(sp2)-N coupling of trifluoroborate-iminiums with N-fluorobenzenesulfonimide
- Knez, Damijan; Sterman, Andrej; Sosic, Izidor; Perdih, Franc; Nunez, Gonzalo D.; Knaflic, Tilen; Arcon, Denis; Besora, Maria; Carbo, Jorge J.; Fernandez, Elena; Casar, Zdenko
- CHEMICAL SCIENCE, 2025
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| 18 |
- Capping the Electronic Lone Pair of the As(III) Central Atom in the Keggin-Type Anion: From Experimental-Theoretical Interplay
- Mathieu; Buils, Jordi; Segado-Centellas, Mireia; Bo, Carles; Cadot, Emmanuel
- INORGANIC CHEMISTRY, 2025
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| 17 |
- Collective Behavior of Zr-Substituted Polyoxometalates in Solution: Insights from Molecular Dynamics Simulations
- Jimenez-Lozano, Pablo; Puiggali-Jou, Jordi; Chaumont, Alain; Carbo, Jorge J.
- INORGANIC CHEMISTRY, 64, 8875-8884, 2025
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| 16 |
- Technetium and Rhenium Auto-reduction, Polymerization and Lability towards Group VII Polyoxometalate Chemistry
- Bustos, Jenna; Shohel, Mohammad; Buzanich, Ana Guilherme; Zakharov, Lev; Buils, Jordi; Segado-Centellas, Mireia; Bo, Carles;
- CHEMISTRY-A EUROPEAN JOURNAL, 31, 2025
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| 15 |
- DESC: An Automated Strategy to Efficiently Account for Dynamic Environment Effects in Solution
- Masip-Sanchez, Albert; Poblet, Josep M.; Lopez, Xavier
- JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 2472-2486, 2025
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| 14 |
- Switchable Selectivity in Styrene Hydroformylation Using Single-Atom Rhodium Supported on g-C3N4 as Catalysts
- Pan, Jie; Plana-Ruiz, Sergi; Taoufik, Mostafa; Curulla-Ferre, Daniel; Ricart, Josep M.; Godard, Cyril
- ACS APPLIED NANO MATERIALS, 8, 6737-6746, 2025
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| 13 |
- Towards a universal scaling method for predicting equilibrium constants of polyoxometalates
- Buils, Jordi; Garay-Ruiz, Diego; Petrus, Enric; Segado-Centellas, Mireia; Bo, Carles
- DIGITAL DISCOVERY, 2025
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| 12 |
- Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer
- Sousa, C.; Lopez, X.; Dong, X.; Broer, R.; Straatsma, T. P.; de Graaf, C.
- JOURNAL OF PHYSICAL CHEMISTRY C, 129, 4290-4302, 2025
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| 11 |
- Data-Driven Analysis of Ni-Catalyzed Semihydrogenations of Alkynes
- Martinez-Fernandez, Miguel; Bin Yeamin, Md; Dalmau, David; Carbo, Jorge J.; Poater, Albert; Alegre-Requena, Juan V.
- ADVANCED SYNTHESIS & CATALYSIS, 9, 2025
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| 10 |
- Inverse Electron Demand Diels-Alder Reaction on M3N@C80 (M=Lu, Sc): Reactivity and Reversibility Enable Chemical Separation of Metallofullerenes
- Sun, Yue; Abella, Laura; Emge, Thomas J.; Zhu, Sheng; Li, Yanbang; Ferraro, Ian; Li, Anyin; Stevenson, Steven; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Zhang, Jianyuan
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 64, 2025
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| 9 |
- UN@C2(13)-C84: a diatomic cluster with a U
![[triple bond, length as m-dash]](https://www-rsc-org.sabidi.urv.cat/images/entities/char_e002.gif) N triple bond inside a C84 fullerene cage.
- Meng, Qingyu; Rosello, Yannick; Shen, Yi; Yao, Yang-Rong; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning
- INORGANIC CHEMISTRY FRONTIERS, 12, 2661-2667, 2025
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| 8 |
- Water Oxidation Electrocatalysis in Acidic Media with Fe-Containing POMs/Carbon Composites.
- Azmani, Khalid; Besora, Maria; Yu, Jiahao; Teillout, Anne-Lucie; de Oliveira, Pedro; Mbomekalle, Israel-Martyr; Soriano-Lopez, Joaquin; Poblet, Josep M; Galan-Mascaros, Jose-Ramon
- Inorganic chemistry, 64, 4260-4266, 2025
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| 7 |
- Impact of Fluorine Pattern on Lipophilicity and Acid-Base Properties of 2-(Thiofluoroalkyl)pyridines: Insights from Experiments and Statistical Modeling
- Bernus, Miguel; Nunez, Gonzalo D.; Hartley, Will C.; Guasch, Marc; Mestre, Jordi; Besora, Maria; Carbo, Jorge J.; Boutureira, Omar
- JOURNAL OF MEDICINAL CHEMISTRY, 68, 4787-4800, 2025
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| 6 |
- Practical Synthesis of Chiral Ferrocenenylphosphino-Gold(I) Catalysts and NEST Analysis of the Enantioinduction
- Mora, Pablo; Escofet, Imma; Besora, Maria; Bonati, Federica Cester; Echavarren, Antonio M.
- ACS CATALYSIS, 15, 2342-2350, 2025
|
| 5 |
- Propane Dehydrogenation on Pt Single-Atom and Pt4 and Pt3Sn Single-Cluster Supported on g-C3N4: A Theoretical Study
- Pan, Jie; Strugovshchikov, Evgenii; Salom-Catala, Antoni; Novell-Leruth, Gerard; Kazmierczak, Kamila; Curulla-Ferre, Daniel; Carbo, Jorge J.; Godard, Cyril; Ricart, Josep M.
- JOURNAL OF PHYSICAL CHEMISTRY C, 129, 2477-2487, 2025
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| 4 |
- Exciton Delocalization and Triplet Diffusion in Singlet Fission Materials: A Many-Electron Tight-Binding and Non-Orthogonal CI Study
- Sanchez-Mansilla, Aitor; Stan, Ionut-Octavian; Broer, Ria; de Graaf, Coen
- JOURNAL OF PHYSICAL CHEMISTRY C, 129, 2797-2812, 2025
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| 3 |
- Structural Evolution of Mixed-Addenda Keggin Polyoxometalate Anions with Atom-by-Atom Substitution
- Prabhakaran, Venkateshkumar; Clotet, Anna; Gunaratne, K. Don D.; Lang, Zhongling; Johnson, Grant E.; Poblet, Josep M.; Laskin, Julia
- JOURNAL OF PHYSICAL CHEMISTRY C, 129, 2142-2151, 2025
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| 2 |
- Epoxidation at Isolated Titanium Site Modeled by Ti-Siloxy-Polyoxometalates Built on [α-A-XW9O34]n- and [α-B-YW9O33]9-: Comparative Study of Their Hydrolytic Stability
Ludivine K/Bidi, Albert Solé-Daura, Teng Zhang, Alix Desjonquères, Josep M. Poblet, Anna Proust, Jorge J. Carbó, Geoffroy Guillemot
CHEMCATCHEM, 17, 2025
|
| 1 |
- Boron-Doped Endohedral Metallofullerenes: Synthesis and Computational Analysis of a Family of Heteroatom-Doped Molecular Carbons
Moreno-Vicente, Antonio; Schardt, Sven; Dunk, Paul W.; Poblet, Josep M.; Rodriguez-Fortea, Antonio
INORGANIC CHEMISTRY, 64, 1208-1217, 2025
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