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- CATALYSIS SCIENCE & TECHNOLOGY, 2020, 8219-8229
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- Switchable Rashba anisotropy in layered hybrid organic-inorganic perovskite by hybrid improper ferroelectricity
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- NPJ COMPUTATIONAL MATERIALS, 2020, -
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- Recent advances in the use of catalysts based on natural products for the conversion of CO2 into cyclic carbonates
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- GREEN CHEMISTRY, 2020, 7665-7706
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- Origin of Selectivity in Protein Hydrolysis by Zr(IV)-Containing Metal Oxides as Artificial Proteases
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- ACS CATALYSIS, 2020, 13455-13467
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- Lignocellulosic residues as catalysts for CO(2)fixation: complementary experimental and computational approaches
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- CELLULOSE, 2021, 359-375
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- JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, 2021, 432-437
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- Regioselectivity Control in Pd-Catalyzed Telomerization of Isoprene Enabled by Solvent and Ligand Selection
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- ACS CATALYSIS, 2020, 11458-11465
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- Water oxidation electrocatalysis in acidic media with Co-containing polyoxometalates
- Arens, J. T.; Blasco-Ahicart, M.; Azmani, K.; Soriano-Lopez, J.; Garcia-Eguizabal, A.; Poblet, J. M.; Galan-Mascaros, J. R.
- JOURNAL OF CATALYSIS, 2020, 345-351
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- Intermolecular Allene Functionalization by Silver-Nitrene Catalysis
- Rodriguez, Manuel R.; Besora, Maria; Molina, Francisco; Maseras, Feliu; Mar Diaz-Requejo, M.; Perez, Pedro J.
- JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2020, 13062-13071
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- Consecutive borylcupration/C-C coupling of gamma-alkenyl aldehydes towards diastereoselective 2-(borylmethyl)cycloalkanols
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- CHEMICAL COMMUNICATIONS, 2020, 5973-5976
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- alpha-DTC70 fullerene performs significantly better than beta-DTC70 as electron transporting material in perovskite solar cells
- Castro, Edison; Fernandez-Delgado, Olivia; Artigas, Albert; Zavala, Gerardo; Liu, Fang; Moreno-Vicente, Antonio; Rodriguez-Fortea, Antonio; Velasquez, Jose D.; Poblet, Josep M.; Echegoyen, Luis
- JOURNAL OF MATERIALS CHEMISTRY C, 2020, 6813-6819
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- Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction
- Kathir, R. K.; de Graaf, Coen; Broer, Ria; Havenith, Remco W. A.
- JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 2941-2951
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- Pre-exascale accelerated application development: The ORNL Summit experience
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- IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 2020, -
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- Why thermal isomerization of the chromic switch spiropyran-merocyanine is enhance in polar protic solvents. A computational study of the reaction mechanism
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- PHYSICA SCRIPTA, 2020, -
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- Nanoscale rotational dynamics of four independent rotators confined in crowded crystalline layers
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- NANOSCALE, 2020, 8294-8302
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- Catalyst Design for Alkene Epoxidation by Molecular Analogues of Heterogeneous Titanium-Silicalite Catalysts
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- ACS CATALYSIS, 2020, 4737-4750
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- The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction
- Perez-Soto, Raul; Besora, Maria; Maseras, Feliu
- ORGANIC LETTERS, 2020, 2873-2877
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- Structure-Activity Relationships for the Affinity of Chaotropic Polyoxometalate Anions towards Proteins
- Sole-Daura, Albert; Poblet, Josep M.; Carbo, Jorge J.
- CHEMISTRY-A EUROPEAN JOURNAL, 2020, 5799-5809
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- GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems
- Straatsma, T. P.; Broer, R.; Faraji, S.; Havenith, R. W. A.; Suarez, L. E. Aguilar; Kathir, R. K.; Wibowo, M.; de Graaf, C.
- JOURNAL OF CHEMICAL PHYSICS, 2020, -
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- Chemical Reactions of Cationic Metallofullerenes: An Alternative Route for Exohedral Functionalization
- Hu, Yajing; Sole-Daura, Albert; Yao, Yang-Rong; Liu, Xuechen; Liu, Sijie; Yu, Ao; Peng, Ping; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Echegoyen, Luis; Li, Fang-Fang
- CHEMISTRY-A EUROPEAN JOURNAL, 2020, 1748-1753
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- Photoinduced Mo-CN Bond Breakage in Octacyanomolybdate Leading to Spin Triplet Trapping
- Qi, Xinghui; Pillet, Sebastien; de Graaf, Coen; Magott, Michal; Bendeif, El-Eulmi; Guionneau, Philippe; Rouzieres, Mathieu; Marvaud, Valerie; Stefanczyk, Olaf; Pinkowicz, Dawid; Mathoniere, Corine
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2020, 3117-3121
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- A Quantitative Model for Alkane Nucleophilicity Based on C-H Bond Structural/Topological Descriptors
- Besora, Maria; Olmos, Andrea; Gava, Riccardo; Noverges, Barbara; Asensio, Gregorio; Caballero, Ana; Maseras, Feliu; Perez, Pedro J.
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2020, 3112-3116
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