QUIMICA FISICA
Department
Barcelona Institute for Science and Technology
Barcelona, EspañaPublications in collaboration with researchers from Barcelona Institute for Science and Technology (21)
2022
2021
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Cyclic polylactide synthesis initiated by a lithium anthraquinoid: Understanding the selectivity through DFT and diffusion NMR
Polymer Chemistry, Vol. 12, Núm. 28, pp. 4083-4092
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Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT
Catalysis Science and Technology, Vol. 11, Núm. 4, pp. 1443-1450
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Mechanically Constrained Catalytic Mn(CO)3Br Single Sites in a Two-Dimensional Covalent Organic Framework for CO2Electroreduction in H2O
ACS Catalysis, Vol. 11, Núm. 12, pp. 7210-7222
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Shedding light on the nature of the catalytically active species in photocatalytic reactions using Bi2O3 semiconductor
Nature Communications, Vol. 12, Núm. 1
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Spectroscopic Evidence of Hyponitrite Radical Intermediate in NO Disproportionation at a MOF-Supported Mononuclear Copper Site
Angewandte Chemie - International Edition, Vol. 60, Núm. 14, pp. 7845-7850
2020
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Accelerating role of deaggregation agents in lithium-catalysed hydrosilylation of carbonyl compounds
Dalton Transactions, Vol. 49, Núm. 23, pp. 7932-7937
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Activation of Copper Species on Carbon Nitride for Enhanced Activity in the Arylation of Amines
ACS Catalysis, Vol. 10, Núm. 19, pp. 11069-11080
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Assessing the Recyclability of Supramolecularly Assembled Organocatalytic Species: A Theoretical Insight
Israel Journal of Chemistry, Vol. 60, Núm. 3-4, pp. 475-484
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Development of immobilized spinol-derived chiral phosphoric acids for catalytic continuous flow processes. Use in the catalytic desymmetrization of 3,3-disubstituted oxetanes
ACS Catalysis, Vol. 10, Núm. 24, pp. 14971-14983
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Separating Enthalpic, Configurational, and Solvation Entropic Components in Host-Guest Binding: Application to Cucurbit[7]uril Complexes through a Full in Silico Approach via Water Nanodroplets
Journal of Physical Chemistry B, Vol. 124, Núm. 46, pp. 10486-10499
2019
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Chirality Transfer in Gold Nanoparticles by l -Cysteine Amino Acid: A First-Principles Study
Journal of Physical Chemistry C, Vol. 123, Núm. 22, pp. 13758-13764
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DFT characterization of the mechanism for Staudinger/aza-Wittig tandem organocatalysis
Tetrahedron, Vol. 75, Núm. 13, pp. 1852-1859
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Diastereodivergent Enantioselective [8 + 2] Annulation of Tropones and Enals Catalyzed by N-Heterocyclic Carbenes
Organic Letters, Vol. 21, Núm. 9, pp. 3187-3192
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Gas reactions under intrapore condensation regime within tailored metal–organic framework catalysts
Nature Communications, Vol. 10, Núm. 1
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Reduction rate of 1-phenyl phospholane 1-oxide enhanced by silanol byproducts: Comprehensive DFT study and kinetic modeling linked to reagent design
Journal of Organic Chemistry, Vol. 84, Núm. 17, pp. 10579-10592
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Selective Electrochemical Nitrogen Reduction Driven by Hydrogen Bond Interactions at Metal-Ionic Liquid Interfaces
Journal of Physical Chemistry Letters, Vol. 10, Núm. 3, pp. 513-517
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Supramolecular Coordination of Pb2+ Defects in Hybrid Lead Halide Perovskite Films Using Truxene Derivatives as Lewis Base Interlayers
ChemPhysChem, Vol. 20, Núm. 20, pp. 2702-2711
2018
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A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for suzuki coupling
Nature Nanotechnology
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Accessing Frustrated Lewis Pair Chemistry through Robust Gold@N-Doped Carbon for Selective Hydrogenation of Alkynes
ACS Catalysis, Vol. 8, Núm. 4, pp. 3516-3524