- Soluble Complexes of Cobalt Oxide Fragments Bring the Unique CO2 Photoreduction Activity of a Bulk Material into the Flexible Domain of Molecular Science
- Zhang, Guanyun; Baranov, Mark; Wang, Fei; Poblet, Josep M.; Kozuch, Sebastian; Leffler, Nitai; Shames, Alexander, I; Clemente-Juan, Juan M.; Neyman, Alevtina; Weinstock, Ira A.
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2021, 20769-20778
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- Transborylation of alkenylboranes with diboranes
- Dominguez-Molano, Paula; Bru, Gerard; Salvado, Oriol; Maza, Ricardo J.; Carbo, Jorge J.; Fernandez, Elena
- CHEMICAL COMMUNICATIONS, 2021, 13361-13364
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- Unexpected Formation of Metallofulleroids from Multicomponent Reactions, with Crystallographic and Computational Studies of the Cluster Motion
- Li, Yanbang; Emge, Thomas J.; Moreno-Vicente, Antonio; Kopcha, William P.; Sun, Yue; Mansoor, Iram F.; Lipke, Mark C.; Hall, Gene S.; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Zhang, Jianyuan
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 25269-25273
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- Density Functional Theory-Inspired Design of Ir/P,S-Catalysts for Asymmetric Hydrogenation of Olefins
- Faiges, Jorge; Borras, Carlota; Pastor, Isidro M.; Pamies, Oscar; Besora, Maria; Dieguez, Montserrat
- ORGANOMETALLICS, 2021, 3424-3435
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- Alkoxide activation of tetra-alkoxy diboron reagents in C-B bond formation: a decade of unpredictable reactivity
- Carbo, Jorge J.; Fernandez, Elena
- CHEMICAL COMMUNICATIONS, 2021, 11935-11947
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- The mechanism behind the photochromism and photomagnetism of type II biindenylidenediones: multiconfigurational, perturbative and density functional theory studies
- Castro, Pedro J.; Reguero, Mar
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 17453-17465
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- Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications
- Moors, Marco; Warneke, Jonas; Lopez, Xavier; de Graaf, Coen; Abel, Bernd; Monakhov, Kirill Yu
- ACCOUNTS OF CHEMICAL RESEARCH, 2021, 3377-3389
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- Activation of H2O2 over Zr(IV). Insights from Model Studies on Zr-Monosubstituted Lindqvist Tungstates
- Maksimchuk, Nataliya V.; Evtushok, Vasilii Yu.; Zalomaeva, Olga V.; Maksimov, Gennadii M.; Ivanchikova, Irina D.; Chesalov, Yuriy A.; Eltsov, Ilia V.; Abramov, Pavel A.; Glazneva, Tatyana S.; Yanshole, Vadim V.; Kholdeeva, Oxana A.; Errington, R. John; Sole-Daura, Albert; Poblet, Josep M.; Carbo, Jorge J.
- ACS CATALYSIS, 2021, 10589-10603
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- Switchable Rashba anisotropy in a layered hybrid organic-inorganic perovskite via hybrid improper ferroelectricity
- Campbell, B.; Wang, F.; Gao, H.; de Graaf, C.; Poblet, J. M.; Stroppa, A.
- ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2021, A130-A130
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- Mapping the Electronic Structure and the Reactivity Trends for Stabilized alpha-Boryl Carbanions
- Maza, Ricardo J.; Fernandez, Elena; Carbo, Jorge J.
- CHEMISTRY-A EUROPEAN JOURNAL, 2021, 12352-12361
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- Gating the conductance of extended metal atom chains: a computational analysis of Ru-3(dpa)(4)(NCS)(2) and [Ru-3(npa)(4)(NCS)(2)]
- Spivak, Mariano; de Graaf, Coen; Arcisauskaite, Vaida; Lopez, Xavier
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 14836-14844
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- An Ultra-Long-Lived Triplet Excited State in Water at Room Temperature: Insights on the Molecular Design of Tridecafullerenes
- Ramos-Soriano, Javier; Perez-Sanchez, Alfonso; Ramirez-Barroso, Sergio; Illescas, Beatriz M.; Azmani, Khalid; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Hally, Cormac; Nonell, Santi; Garcia-Fresnadillo, David; Rojo, Javier; Martin, Nazario
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 16109-16118
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- Th@D-5h(6)-C-80: a highly symmetric fullerene cage stabilized by a single metal ion
- Yan, Yingjing; Morales-Martinez, Roser; Zhuang, Jiaxin; Yao, Yang-Rong; Li, Xiaomeng; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning
- CHEMICAL COMMUNICATIONS, 2021, 6624-6627
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- Unexpected formation of 1,2- and 1,4-bismethoxyl Sc3N@I-h-C-80 derivatives via regioselective anion addition: an unambiguous structural identification and mechanism study ((May, 10.1039/d1sc01178b, 2021)
- Hu, Yajing; Yao, Yang-Rong; Liu, Xuechen; Yu, Ao; Xie, Xiaoming; Abella, Laura; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Akasaka, Takeshi; Peng, Ping; Zhang, Qianyan; Xie, Su-Yuan; Li, Fang-Fang; Lu, Xing
- CHEMICAL SCIENCE, 2021, 8268-8268
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- Understanding polyoxometalates as water oxidation catalysts through iron vs. cobalt reactivity
- Azmani, Khalid; Besora, Maria; Soriano-Lopez, Joaquin; Landolsi, Meriem; Teillout, Anne-Lucie; de Oliveira, Pedro; Mbomekalle, Israel-Martyr; Poblet, Josep M.; Galan-Mascaros, Jose-Ramon
- CHEMICAL SCIENCE, 2021, -
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- Unexpected formation of 1,2-and 1,4-bismethoxyl Sc3N@I-h-C-80 derivatives via regioselective anion addition: an unambiguous structural identification and mechanism study
- Hu, Yajing; Yao, Yang-Rong; Liu, Xuechen; Yu, Ao; Xie, Xiaoming; Abella, Laura; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Akasaka, Takeshi; Peng, Ping; Zhang, Qianyan; Xie, Su-Yuan; Li, Fang-Fang; Lu, Xing
- CHEMICAL SCIENCE, 2021, 8123-8130
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- Characterization of a strong covalent Th3+-Th3+ bond inside an I-h(7)-C-80 fullerene cage
- Zhuang, Jiaxin; Morales-Martinez, Roser; Zhang, Jiangwei; Wang, Yaofeng; Yao, Yang-Rong; Pei, Cuiying; Rodriguez-Fortea, Antonio; Wang, Shuao; Echegoyen, Luis; de Graaf, Coen; Poblet, Josep M.; Chen, Ning
- NATURE COMMUNICATIONS, 2021, -
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- A New Class of Molecular Electrocatalysts for Hydrogen Evolution: Catalytic Activity of M3N@C-2n (2n=68, 78, and 80) Fullerenes
- Santiago, Alain R. Puente; Sanad, Mohamed Fathi; Moreno-Vicente, Antonio; Ahsan, Md Ariful; Ceron, Maira R.; Yao, Yang-Rong; Sreenivasan, Sreeprasad T.; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Echegoyen, Luis
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2021, 6037-6042
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- Computational study of the staircase molecular conductivity of polyoxovanadates adsorbed on Au(111)
- Notario-Estevez, Almudena; Lopez, Xavier; de Graaf, Coen
- DALTON TRANSACTIONS, 2021, 5540-5551
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- Two Copper-Carbenes from One Diazo Compound
- Alvarez, Maria; Besora, Maria; Molina, Francisco; Maseras, Feliu; Belderrain, Tomas R.; Perez, Pedro J.
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2021, 4837-4843
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- Structural and quantitative analysis of water association in ethylammonium nitrate mixtures using soft modeling resolution of NIR spectra and molecular dynamics simulations
- Suliany Rodriguez-Barrios, M.; Rodriguez-Fortea, Antonio; Varela, Luis M.; Salavera, Daniel; Soledad Larrechi, M.; Coronas, Alberto
- JOURNAL OF MOLECULAR LIQUIDS, 2021, -
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- Tuning Photoinduced Electron Transfer in POM-Bodipy Hybrids by Controlling the Environment: Experiment and Theory
- Toupalas, Georgios; Karlsson, Joshua; Black, Fiona A.; Masip-Sanchez, Albert; Lopez, Xavier; Ben M'Barek, Youssef; Blanchard, Sebastien; Proust, Anna; Alves, Sandra; Chabera, Pavel; Clark, Ian P.; Pullerits, Tonu; Poblet, Josep M.; Gibson, Elizabeth A.; Izzet, Guillaume
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 6518-6525
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- Density functional theory study of single-molecule ferroelectricity in Preyssler-type polyoxometalates
- Wang, Fei; Lang, Zhongling; Yan, Likai; Stroppa, Alessandro; Poblet, Josep M.; de Graaf, Coen
- APL MATERIALS, 2021, -
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- Oxidative detoxification of nerve agent VX simulant by polyoxoniobate: Experimental and theoretical insights
- Dong, Jing; Sun, Xiangrong; Zhen, Ni; Li, Zhen; Liu, Dan; Zou, Bo; Dai, Qipu; Chi, Yingnan; Chen, Shi-Lu; Poblet, Josep M.; Hu, Changwen
- JOURNAL OF CATALYSIS, 2021, 83-93
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- Reaction Pathway Discrimination in Alkene Oxidation Reactions by Designed Ti-Siloxy-Polyoxometalates
- Zhang, Teng; Sole-Daura, Albert; Fouilloux, Hugo; Poblet, Josep M.; Proust, Anna; Carbo, Jorge J.; Guillemot, Geoffroy
- CHEMCATCHEM, 2021, 1220-1229
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- U2N@I-h(7)-C-80: fullerene cage encapsulating an unsymmetrical U(IV)=N=U(v) cluster
- Li, Xiaomeng; Rosello, Yannick; Yao, Yang-Rong; Zhuang, Jiaxin; Zhang, Xingxing; Rodriguez-Fortea, Antonio; de Graaf, Coen; Echegoyen, Luis; Poblet, Josep M.; Chen, Ning
- CHEMICAL SCIENCE, 2021, 282-292
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- Peptide Hydrolysis by Metal (Oxa)cyclen Complexes: Revisiting the Mechanism and Assessing Ligand Effects
- Norjmaa, Gantulga; Sole-Daura, Albert; Besora, Maria; Ricart, Josep M.; Carbo, Jorge J.
- INORGANIC CHEMISTRY, 2021, 808-816
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- Computational insights into metal-catalyzed asymmetric hydrogenation
- Besora, Maria; Maseras, Feliu
- METAL-CATALYZED ASYMMETRIC HYDROGENATION: EVOLUTION AND PROSPECT, 2021, 385-426
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- Discovery and Supramolecular Interactions of Neutral Palladium-Oxo Clusters Pd-16 and Pd-24
- Bhattacharya, Saurav; Basu, Uttara; Haouas, Mohamed; Su, Pei; Espenship, Michael Forrester; Wang, Fei; Sole-Daura, Albert; Taffa, Dereje H.; Wark, Michael; Poblet, Josep M.; Laskin, Julia; Cadot, Emmanuel; Kortz, Ulrich
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 3632-3639
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- Lignocellulosic residues as catalysts for CO(2)fixation: complementary experimental and computational approaches
- El Ouahabi, Mohamed Said; Bin Yeamin, Md; Rivas, Raquel; El Guemmout, Farid; Reguero, Mar; Masdeu-Bulto, Anna M.; Aghmiz, Ali
- CELLULOSE, 2021, 359-375
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