- Unlocking the Asymmetric Hydrogenation of Tetrasubstituted Acyclic Enones.
- Faiges, Jorge; Biosca, Maria; Pericas, Miquel A; Besora, Maria; Pamies, Oscar; Dieguez, Montserrat
- Angewandte Chemie (International ed. in English), 2023, e202315872-e202315872
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- Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes.
- Lopez, Xavier; Sanchez-Mansilla, Aitor; Sousa, Carmen; Straatsma, Tjerk P; Broer, Ria; de Graaf, Coen
- The journal of physical chemistry. A, 2023, -
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- Impact of an Intervention on Healthy Offerings and Allergenic Food Management in Restaurants: A Parallel Randomized Controlled Study
- Tarro, Lucia; Mandracchia, Floriana; Queral, Judit; Besora-Moreno, Maria; Vilanova, Nerea; Valls, Rosa Maria; Pedret, Anna; Sola, Rosa; Llaurado, Elisabet
- NUTRIENTS, 2023, -
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- A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds
- Sousa, C.; Sanchez-Mansilla, A.; Broer, R.; Straatsma, T. P.; de Graaf, C.
- JOURNAL OF PHYSICAL CHEMISTRY A, 2023, 9944-9958
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- Accelerating water oxidation - a mixed Co/Fe polyoxometalate with improved turnover characteristics
- Soriano-Lopez, Joaquin; Steuber, Friedrich W.; Mulahmetovic, Muhamed; Besora, Maria; Clemente-Juan, Juan Modesto; O'Doherty, Mariah; Zhu, Nian-Yong; Hill, Craig L.; Coronado, Eugenio; Poblet, Josep M.; Schmitt, Wolfgang
- CHEMICAL SCIENCE, 2023, -
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- Actinide-lanthanide single electron metal-metal bond formed in mixed-valence di-metallofullerenes.
- Yan, Yingjing; Abella, Laura; Sun, Rong; Fang, Yu-Hui; Rosello, Yannick; Shen, Yi; Jin, Meihe; Rodriguez-Fortea, Antonio; de Graaf, Coen; Meng, Qingyu; Yao, Yang-Rong; Echegoyen, Luis; Wang, Bing-Wu; Gao, Song; Poblet, Josep M; Chen, Ning
- Nature communications, 2023, 6637-6637
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- Th@C2(8)-C84 and Th@Cs(15)-C84: impact of actinide metal ions on the electronic structures of actinide endohedral metallofullerenes
- Cao, Tiantian; Meng, Qingyu; Fu, Ze; Shen, Yi; Yan, Yingjing; Wang, Qin; Zhao, Bing; Wang, Wenxia; Merimi, Khaoula; Rodriguez-Fortea, Antonio; Yao, Yang-Rong; Chen, Ning
- INORGANIC CHEMISTRY FRONTIERS, 2023, -
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- Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals
- Lopez, Xavier; Straatsma, Tjerk P.; Sanchez-Mansilla, Aitor; de Graaf, Coen
- JOURNAL OF PHYSICAL CHEMISTRY C, 2023, -
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- U@C s(4)-C82: A Different Cage Isomer with Reactivity Controlled by U-Sumanene Interaction
- Wang, Qin; Abella, Laura; Yao, Yang-Rong; Yan, Yingjing; Torrens, Daniel; Meng, Qingyu; Yang, Shangfeng; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning
- INORGANIC CHEMISTRY, 2023, 12976-12988
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- Resolving the Mechanism for H2O2 Decomposition over Zr(IV)-Substituted Lindqvist Tungstate: Evidence of Singlet Oxygen Intermediacy
- Maksimchuk, Nataliya V.; Puiggali-Jou, Jordi; Zalomaeva, Olga V.; Larionov, Kirill P.; Evtushok, Vasilii Yu.; Soshnikov, Igor E.; Sole-Daura, Albert; Kholdeeva, Oxana A.; Poblet, Josep M.; Carbo, Jorge J.
- ACS CATALYSIS, 2023, 10324-10339
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- PtIV-Containing Hexaplatinate(II) [PtIVPtII 6O6(AsO2(CH3)2)6]2- and Hexapalladate(II) [PtIVPdII 6O6(AsO2(CH3)2)6]2-
- Zhang, Jiayao; Bhattacharya, Saurav; Khsara, Bahaa E.; Nisar, Talha; Mueller, Anja B.; Besora, Maria; Poblet, Josep M.; Wagner, Veit; Kuhnert, Nikolai; Kortz, Ulrich
- INORGANIC CHEMISTRY, 2023, 13184-13194
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- Reductive Hydrogenation of Sulfido-Bridged Tantalum Alkyl Complexes: A Mechanistic Insight
- Carbo, Jorge J.; Gomez, Manuel; Hernandez-Prieto, Cristina; Hernan-Gomez, Alberto; Martin, Avelino; Mena, Miguel; Puiggali-Jou, Jordi; Ricart, Josep M.; Santamaria, Cristina
- INORGANIC CHEMISTRY, 2023, 10100-10109
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- Boron-Copper 1,3-Rearrangement: the New Concept Behind the Boryl Migration from C(sp2) in Alkenyl Boranes to C(sp3)
- Dominguez-Molano, Paula; Weeks, Rosemary; Maza, Ricardo J.; Carbo, Jorge J.; Fernandez, Elena
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2023, -
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- A thirty-year old mystery solved: identification of a new heptatungstate from non-aqueous solutions
- Shiels, Dominic; Pascual-Borras, Magda; Waddell, Paul G.; Wills, Corinne; Poblet, Josep-Maria; Errington, R. John
- CHEMICAL COMMUNICATIONS, 2023, 7919-7922
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- Enantioselective Catalysis with Pyrrolidinyl Gold(I) Complexes: DFT and NEST Analysis of the Chiral Binding Pocket
- Zuccarello, Giuseppe; Nannini, Leonardo J.; Arroyo-Bondia, Ana; Fincias, Nicolas; Arranz, Isabel; Perez-Jimeno, Alba H.; Peeters, Matthias; Martin-Torres, Inmaculada; Sadurni, Anna; Garcia-Vazquez, Victor; Wang, Yufei; Kirillova, Mariia S.; Montesinos-Magraner, Marc; Caniparoli, Ulysse; Nunez, Gonzalo D.; Maseras, Feliu; Besora, Maria; Escofet, Imma; Echavarren, Antonio M.
- JACS AU, 2023, 1742-1754
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- The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
- Manni, Giovanni Li; Galvan, Ignacio Fdez.; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J.; Battaglia, Stefano; Birnoschi, Letitia; Blanco-Gonzalez, Alejandro; Bokarev, Sergey I.; Broer, Ria; Cacciari, Roberto; Calio, Paul B.; Carlson, Rebecca K.; Couto, Rafael Carvalho; Cerdan, Luis; Chibotaru, Liviu F.; Chilton, Nicholas F.; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuellar-Zuquin, Juliana; Daoud, Razan E.; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickael G.; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S.; Feng, Rulin; Ferre, Nicolas; Filatov (Gulak), Michael; Gagliardi, Laura; Garavelli, Marco; Gonzalez, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R.; Hermes, Matthew R.; Hoyer, Chad E.; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S.; Khamesian, Marjan; King, Daniel S.; Kochetov, Vladislav; Krosnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D.; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; Rios, Pablo Lopez; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C. D.; Montorsi, Francesco; Morchen, Maximilian; Nenov, Artur; Vu Ha Anh Nguyen; Nishimoto, Yoshio; Oakley, Meagan S.; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Quan Manh Phung; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuan, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sanchez-Mansilla, Aitor; Sand, Andrew M.; Schapiro, Igor; Scott, Thais R.; Segarra-Marti, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K.; Straatsma, Tjerk P.; Sorensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G.; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voss, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J. Patrick; Lindh, Roland
- JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 6933-6991
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- ScY@C3v(8)-C82: Metal-Metal σ2 Bond in Mixed Rare-Earth Di-metallofullerenes†
- Zheng, Lihao; Rosello, Yannick; Yan, Yingjing; Yao, Yang-Rong; Fan, Xiaolin; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning
- CHINESE JOURNAL OF CHEMISTRY, 2023, 1809-1814
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- Effects of Solvents on Reaction Products: Synthesis of Endohedral Metallofullerene Oxazoline and Epoxide
- Yang, Shaoting; Zhou, Xinyi; Hu, Yajing; Abella, Laura; Yao, Yang-Rong; Peng, Ping; Zhang, Qianyan; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Li, Fang-Fang
- JOURNAL OF ORGANIC CHEMISTRY, 2023, 4234-4243
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- Bringing Selectivity in H/D Exchange Reactions Catalyzed by Metal Nanoparticles through Modulation of the Metal and the Ligand Shell
- Martinez-Espinar, Francisco; Salom-Catala, Antoni; Breso-Femenia, Emma; Claver, Carmen; Baletto, Francesca; Ricart, Josep M.; Chaudret, Bruno; Carbo, Jorge J.; Godard, Cyril; Castillon, Sergio
- INORGANIC CHEMISTRY, 2023, 4570-4580
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- Are U-U Bonds Inside Fullerenes Really Unwilling Bonds?
- Moreno-Vicente, Antonio; Rosello, Yannick; Chen, Ning; Echegoyen, Luis; Dunk, Paul W.; Rodriguez-Fortea, Antonio; de Graaf, Coen; Poblet, Josep M.
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2023, -
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- Fluorine-based Zn salan complexes
- Essien, Nsikak B.; Galvacsi, Antal; Kallay, Csilla; Al-Hilaly, Youssra; Gonzalez-Mendez, Ramon; Akien, Geoffrey R.; Tizzard, Graham J.; Coles, Simon J.; Besora, Maria; Kostakis, George E.
- DALTON TRANSACTIONS, 2023, 4044-4057
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- P-Stereogenic Ir-MaxPHOX: A Step toward Privileged Catalysts for Asymmetric Hydrogenation of Nonchelating Olefins
- Biosca, Maria; de la Cruz-Sanchez, Pol; Faiges, Jorge; Margalef, Jessica; Salomo, Ernest; Riera, Antoni; Verdaguer, Xavier; Ferre, Joan; Maseras, Feliu; Besora, Maria; Pamies, Oscar; Dieguez, Montserrat
- ACS CATALYSIS, 2023, 3020-3035
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- Influence of structural properties of zinc complexes with N4-donor ligands on the catalyzed cycloaddition of CO2 to epoxides into cyclic carbonates
- El Aouni, Nassima; Redondo, Claudia Lopez; Bin Yeamin, Md; Aghmiz, Ali; Reguero, Mar; Masdeu-Bulto, Anna M.
- MOLECULAR CATALYSIS, 2023, -
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- Highly oxidized U(vi) within the smallest fullerene: gas-phase synthesis and computational study of boron-doped U@C27B
- Moreno-Vicente, Antonio; Alias-Rodriguez, Marc; Dunk, Paul W.; de Graaf, Coen; Poblet, Josep M.; Rodriguez-Fortea, Antonio
- INORGANIC CHEMISTRY FRONTIERS, 2023, 908-914
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- Structurally Defined Water-Soluble Metallofullerene Derivatives towards Biomedical Applications
- Li, Yanbang; Biswas, Rohin; Kopcha, William P.; Dubroca, Thierry; Abella, Laura; Sun, Yue; Crichton, Ryan A.; Rathnam, Christopher; Yang, Letao; Yeh, Yao-Wen; Kundu, Krishnendu; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Lee, Ki-Bum; Hill, Stephen; Zhang, Jianyuan
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2023, -
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