Super-reduction of Polyoxometalates: Unlocking the Oxidation State of Metalate Centers down to (III)
Kozma, Karoly; Mpacko Priso, Gabrielle; Puiggali-Jou, Jordi; Haouas, Mohamed; Leclerc, Nathalie; Sole-Daura, Albert; Cadot, Emmanuel; Carbo, Jorge J.; Briois, Valerie; Falaise, Clement
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 42926-42937, 2025.
Zirconium Carbide Clusters Stabilized within Carbon Cages
Shen, Yi; Abella, Laura; Yao, Yang-Rong; Meng, Qingyu; Luo, Rongrong; Li, Bei; Wu, Zixin; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 39527-39536, 2025.
Revealing the Fe doping effect on Ni catalysts for low alkalinity OER: from three-electrode systems to continuous flow anion exchange membrane water electrolyser
Huguet, David Domingo; Varela-Izquierdo, Victor; Martin, Jaime Cervera; Chaudret, Bruno; Soulantica, Katerina; Sanchez, Daniel Ruano; Sanchez, Miriam Diaz de los Bernardos; Godard, Cyril
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 184, -, 2025.
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.
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
JOURNAL OF CHEMICAL PHYSICS, 163, -, 2025.
Propane Dehydrogenation Catalyzed by Pt Clusters (Pt2-Pt6) in Gas Phase and Supported on g-C3N4 and γ-Al2O3: A Theoretical Study
Pan, Jie; Bru, Gerard; Carbo, Jorge J.; Godard, Cyril; Ricart, Josep M.
ACS OMEGA, 10, 46105-46114, 2025.
Determination of carbohydrate and lignin content in feedstuffs for monogastric animals using near-infrared spectroscopy
Cruz-Conesa, Andres; Knudsen, Knud Erik Bach; Ruisanchez, Itziar; Ferre, Joan; Perez-Vendrell, Anna M.; Noel, Samantha Joan
POULTRY SCIENCE, 104, -, 2025.
Foreword to the special issue on the electronic structure: principles and applications (ESPA 2024) conference
de Graaf, Coen; Reguero, Mar; Ruiz-Lopez, Manuel F.
THEORETICAL CHEMISTRY ACCOUNTS, 144, -, 2025.
Tuning Oxygen Occupancy within Metal-Oxo Clusters for Enhancing Catalytic Activity of Zr-MOFs
Simms, Charlotte; Mullaliu, Angelo; Sarson, Euan T.; Sole-Daura, Albert; Puiggali-Jou, Jordi; Carbo, Jorge J.; Aquilanti, Giuliana; Parac-Vogt, Tatjana N.
ACS CATALYSIS, 15, 14279-14292, 2025.
Palladium-Catalyzed Telomerization of Isoprene with Amines: Ligands and Solvents Working Together to Improve the Selectivity
Colavida, Jordi; Penido, Ricardo G.; Collado, Ana; Ricart, Josep M.; Godard, Cyril; Claver, Carmen; Carbo, Jorge J.; dos Santos, Eduardo N.; Castillon, Sergio
CHEMCATCHEM, 17, -, 2025.
Ligand-Mediated Proton-Coupled Electron Injection into Reactive Cores of Soluble Macroanion-Like Complexes of Titanium Dioxide
Raula, Manoj; Avnaim, Sapir Dabush; Kar, Aranya; Samin, Meital; Roy, Shubasis; Baranov, Mark; Leffler, Nitai; Lang, Zhong-Ling; Poblet, Josep M.; Weinstock, Ira A.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 24653-24661, 2025.
Cu-Catalyzed Chemoselective Borylcupration of Borylated (Z)-Skipped Dienoates: A Case Study for the Synthesis of gem-diborylcyclobutanes
Pujol, Mireia; Bru, Gerard; Mazuryk, Taras; Tarasewicz, Anika; Carbo, Jorge J.; Mendez, Maria; Fernandez, Elena
ACS CATALYSIS, 15, 12063-12074, 2025.
The overlapping fragment approach for non-orthogonal configuration interaction with fragments
Sousa, C.; Dong, X.; Broer, R.; Straatsma, T. P.; de Graaf, C.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 15163-15175, 2025.
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, 16, 12012-12023, 2025.
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.
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.
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.
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.
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.
UN@C2(13)-C84: a diatomic cluster with a U=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.
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.
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.
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, 367, -, 2025.
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.
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.
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.
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.
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.
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
Bidi, Ludivine K.; Sole-Daura, Albert; Zhang, Teng; Desjonqueres, Alix; Poblet, Josep M.; Proust, Anna; Carbo, Jorge J.; Guillemot, Geoffroy
CHEMCATCHEM, 17, -, 2025.
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.