1. Institute of Chemical Research of Catalonia

Communities and Collections

Shown below is a list of communities and the collections and sub-communities within them. Click on a name to view that community or collection home page.

• 

  Bo Research Group

  
  

  • Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water

    Decaniobate

  • Al(x)Cr(y)_Keggin_oxos

    Al(x)Cr(y)_Keggin_oxos

  • A Metal-Free Synthesis of N-Aryl Carbamates under Ambient Conditions

  • Analysis of the interaction between Keplerate nanocapsules and their anionic ligands

    Analysis of the interaction between Keplerate nanocapsules and their anionic ligands

  • Anderson-POMs

    Anderson-POMs

  • AnS2(2+)_cations

    AnS2(2+)_cations

  • Aromatic_Amination_of_Lactones

    Aromatic_Amination_of_Lactones

  • Br catalyzed propylene carbonate formation

  • Calculations_Mo72Fe30

    Calculations_Mo72Fe30

  • Carbonated_rings_acetylation_and_isomerization_mechanism

    Carbonated_rings_acetylation_and_isomerization_mechanism

  • Cs+ contac ion-pairing between hexaniobates and hexatantalates

    Relativistic effects & EDA

  • Deciphering key intermediates

    Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products

  • Disorder

    Disorder

  • Electronic Structure Studies on the Whole Keplerate Family

    Predicting New Members

  • Evaluation of the Catalytic Activity

    Al(III) Catalyzed Formation of Cyclic Carbonates from CO2 and Epoxides as a Trial Reaction

  • Favourable_Martin

    Favourable_Martin

  • Fe(III) Keggin structures

    Fe_Keggins

  • Hierarchical self-assembly of polyoxometalate-based hybrids driven by metal coordination and electrostatic interactions: from discrete supramolecular species to dense monodisperse nanoparticles.

  • Hosoya_Reaction

    Hosoya_Reaction

  • Hydrogen_Evolution_Catalysis

    Hydrogen_Evolution_Catalysis

  • Master Thesis

    Computational Modelling of Uranyl complexes reactivity

  • Mechanistic Insights into the Carbon Dioxide-Cyclohexene Oxide Copolymerization reaction

    Four potential mechanisms were considered for the first propagation cycle of the CHO/CO2 copolymerization

  • Mechanistic Study on Limonene Oxide and Carbon Dioxide Copolymerisation

  • Mechanistic Study on the Photochemical Formation of Hydrogen and Uranyl Peroxide

  • Metadynamics

    Metadynamics

  • Mo72Fe30_Calculations

    Mo72Fe30_Calculations

  • Mo72Fe30_Calculations

    Mo72Fe30_Calculations

  • Mo8O26_Calculations

    Mo8O26_Calculations

  • Mo(I)_hydrogen_generation

    Mo(I)_hydrogen_generation

  • Molecular basis for the recognition of higher fullerenes into ureidopyrimidinonecyclotriveratrylene self-assembled capsules

  • Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand

  • MTD_CO2_fixation

    MTD_CO2_fixation

  • Ni_catalyzed_aryl_borylation_RM

    Ni_catalyzed_aryl_borylation_RM

  • On the Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes.

    Calculations Collection

  • out

    out

  • Oxidative Carbon-Carbon Bond Cleavage by Vanadium Catalyst

    Efficient Vanadium-Catalyzed Aerobic CC Bond OxidativeCleavage of Vicinal Diols

  • Paper_Calculations

    Paper_Calculations

  • Paper_Mechanism

    Paper_Mechanism

  • Paper_Mechanism

    Paper_Mechanism

  • Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch

    Fluorescence and Photochromic Properties in a POM-BSPR_hybrid compound

  • Photoinduced_Mechanism

    Photoinduced_Mechanism

  • PrLn

    PrLn

  • Raman spectra of species observed during the formation of [Mo 132] Keplerates

    Raman

  • Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates: DFT Studies

  • Regioselective Catalysis by the {Mo132} nanocapsule

    A computational inspection.

  • Strategic capture of the {Nb7} polyoxometalate

    Computational studies

  • Thermodynamic Stability of Heterodimetallic [LnLn’] Complexes

    DFT study on LnLn' interchange process depending on ionic radii

  • Yorimitsu_reaction

    Yorimitsu_reaction
• 

  Echavarren Research Group

  
  

  • CGET

    CGET

  • Enantioselective_Folding_of_Enynes

    Enantioselective_Folding_of_Enynes

  • Paper

    Paper

  • Waitzacuminone

    Waitzacuminone
• 

  Llobet Research Group

  
  
• 

  Lloret-Fillol Research Group

  
  
• 

  López Research Group

  
  

  • AB_NiCoP

    AB_NiCoP

  • Acetol to pyruvaldehyde on Ag, AgOx Ag, and Ag2O

  • Activity differences of rutile and anatase TiO2 polymorphs in catalytic HBr oxidation for bromine-mediated upgrading of natural gas

    TiO2_rutile_and_anatase

  • Additional_reactions

    Additional_reactions

  • Ammonia_Borane_Cu_Co_OH2

    Ammonia_Borane_Cu_Co_OH2

  • Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation

    Dataset

  • Au-NC

    Au-NC

  • Au_NC_hydrochlorination

    Au_NC_hydrochlorination

  • Au_NC_hydrogenation

    Au_NC_hydrogenation

  • AuNP-SPO

    AuNP-SPO

  • Automation_Transfer

    Automation_Transfer

  • CeO2(100)

    CeO2(100)

  • CH2Br2_Hydrodebromination

    CH2Br2_Hydrodebromination

  • CH2Br2_Hydrodebromination_Additional

    CH2Br2_Hydrodebromination_Additional

  • Chirality_transfer_in_gold_nanoparticles_by_L-cysteine

    Chirality_transfer_in_gold_nanoparticles_by_L-cysteine

  • CO2_to_Methanol_on_In2O3

    CO2_to_Methanol_on_In2O3

  • COF-bpy-Mn_for_eCO2RR

    COF-bpy-Mn_for_eCO2RR

  • Collection of: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3

    Glycerol_Conversion_to_propylene

  • Collection of: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors

    Ceria-catalyzed_methoxycarbonylation_of_polyurethane_precursors

  • Collection of: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods

    MoO3_Benchmark_and_Vacancy-Characterization

  • Collective Descriptors for the Adsorption of Sugar Alcohols on Pt and Pd(111)

  • Computational Dataset for "Evidence of radical chemistry in catalytic methane oxybromination"

  • CO_on_ceria(100)

    CO_on_ceria(100)

  • Covestro

    Covestro

  • Covestro

    Covestro

  • Cu-ZrTpmC_NO_disprop

    Cu-ZrTpmC_NO_disprop

  • Database_Prussian_blue_derivatives

    Database_Prussian_blue_derivatives

  • Data Set for: Decarbonylation

  • Data Set for: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study

  • Developments in the atomistic modelling of catalytic processes for the production of platform chemicals from biomass

    Dataset

  • Diversity at the Water-Metal Interface: Metal, Water Thickness, and Confinement Effects.

  • doped hematite

    doped_hematite

  • Electrochemical_of_PNP-HHDMA

    Electrochemical_of_PNP-HHDMA

  • Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation

    C2H2_semihydrogenation_NixPy

  • Epimerization_of_glucose_mannose_pair_on_Mo-based_compounds

    Epimerization_of_glucose_mannose_pair_on_Mo-based_compounds

  • Glucose_and_Mannose hydrogenation to sorbitol and mannitol

    Glucose_and_Mannose

  • Glycerol_Conversion_to_propylene

    Glycerol_Conversion_to_propylene

  • Heterostructure_Fe2O3-Fe2TiO5-CoFe-PB

    Heterostructure_Fe2O3-Fe2TiO5-CoFe-PB

  • Hydrogenation of nitroaromatics to aniline on Pt(111), Pt3Pb(111), and Pt(111)-HHDMA

  • In2O3-SEC

    In2O3-SEC

  • ITN_workshop

    ITN_workshop

  • Levulinic Acid hydrogenation to Gamma-Valerolatone

    la2gvl

  • Li-Catalyzed_Hydrosilylation

    Li-Catalyzed_Hydrosilylation

  • lignin_depolymerization

    lignin_depolymerization

  • Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

    Ethylene_glycol_reaction_network

  • M-N4-C_systems_

    M-N4-C_systems_

  • Multiatomic_Pd_catalysts

    Multiatomic_Pd_catalysts

  • N-arylation_Fe_Cu-GCN

    N-arylation_Fe_Cu-GCN

  • Ni100

    Ni100

  • NiNx-NiCx-Ni_nanoparticle-CO2r

    NiNx-NiCx-Ni_nanoparticle-CO2r

  • NiO

    NiO

  • NO single-site disproportionation on Fe-MOF-5

  • On the role of Fe species in NiOOH for oxygen evolution reaction

    On the role of Fe species in NiOOH for oxygen evolution reaction

  • Oxygen-vacancies_BiVO4

    Oxygen-vacancies_BiVO4

  • palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation

    palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation

  • PbAu

    PbAu

  • Pd_BN_selective_semihydrogenation

    Pd_BN_selective_semihydrogenation

  • Pd_BN_selective_semihydrogenation

    Pd_BN_selective_semihydrogenation

  • Pd-P

    Pd-P

  • Pd SAHCs on ECN for Suzuki cross-coupling

    A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling

  • Photoanodes_BiVO4_CoFe-PB

    BiVO4 photoanodes modified with a Co-Fe Prussian Blue catalyst

  • Photoanodes_Fe2O3_CoFe-PB

    Photoanodes_Fe2O3_CoFe-PB

  • Propylene

    Intermediates in the CO₂ to propylene reaction network

  • Pt@graphene(F, OH, H, CN)

    Pt@graphene(F, OH, H, CN)

  • Pt_vs_Au_single_atoms_@N_doped_graphite

    Pt_vs_Au_single_atoms_@N_doped_graphite

  • Pt_vs_Au_single_atoms_@N_doped_graphite

    Carbon supported Au and Pt single atoms as catalysts for acetylene hydrochlorination

  • Pure_metals

    Pure_metals

  • redCO2

    Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper

  • redCO2_OD-Cu

    redCO2_OD-Cu

  • RuO2_C2H4_Oxychlorination

    RuO2_C2H4_Oxychlorination

  • SA_Pt/CeO2

    Dynamic charge and oxidation state

  • Selective_Ethylene_Dimerization_via_Defective_Ru-MOF_nodes

    Selective_Ethylene_Dimerization_via_Defective_Ru-MOF_nodes

  • Shape_control_in_gold_nanoparticles_by_N-containing_ligands

    Shape_control_in_gold_nanoparticles_by_N-containing_ligands

  • Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds

    C3N4 frameworks for Pd stabilization

  • Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)

  • spinel

    spinel

  • Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals

  • Surface

    Surface

  • The interplay between homogeneous and heterogeneous phases of PdAu catalysts for the oxidation of alcohols

  • Truxene-FPy

    Truxene-FPy

  • Untitled

  • Zr-doped_CeO2

    Zr-doped_CeO2

• 

  Maseras Research Group

  
  

  • A Domino Process towards Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative Csp3-Csp3 Bond Formation

  • Calculation of reaction Free Energies in Solution: A comparison of Current Approaches

    free_energy

  • Catalytic Nitrene Transfer To Alkynes: A Novel and Versatile Route for the Synthesis of Sulfinamides and iso-Thiazoles

  • Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems

  • Computationally-guided design of a readily assembled phosphite-thioether ligand for a broad range of Pd-catalyzed asymmetric allylic substitutions

  • Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes

    Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes

  • Copper catalyzed borylative ring closing C-C coupling toward spiro- and dispiroheterocycles

  • Copper-Mediated Reduction of Azides under Seemingly Oxidising Conditions: Catalytic and Computational Studies

    CuReductionAzides

  • Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture

  • descriptors/neutral_molecules

    descriptors/neutral_molecules

  • descriptors/radical_molecules

    descriptors/radical_molecules

  • DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis

  • Diastereodivergent_Enantioselective_8+2_Annulation

    Diastereodivergent_Enantioselective_8+2_Annulation

  • Elucidating the Mechanism of Aryl Aminations Mediated by NHC- Supported Nickel Complexes: Evidence for a Non-radical Ni(0)/Ni(II) Pathway

    Experimental/Computational join study of Ni-catalyzed aryl amination.

  • Enantioselective Synthesis of 3-Heterosubstituted-2-amino-1-olsby Sequential Metal-free Diene Aziridination/Kinetic Resolution

    Collaboration with Prof. Castillon and Prod. Díaz

  • Enantioselective Synthesis of Aminodiols by Sequential Rh-Catalysed Oxyamination/Kinetic Resolution. Expanding the Substrate Scope of Amidine-Based Catalysis

  • GARLEEK: Adding an Extra Flavor to ONIOM

  • H2O_splitting_Cu_catalyzed

    H2O_splitting_Cu_catalyzed

  • Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMe_nPh_(3-n))₄]

  • ImineCondensation

    ImineCondensation

  • Insertion_of_O2_to_a_PtII-Me_bond

    Insertion_of_O2_to_a_PtII-Me_bond

  • Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles

    alkanes

  • Mechanistic Studies on the Gold-Catalyzed Direct Arene C-H Bond Functionalization by Carbene Insertion: the Coinage Metal Effect

    Mechanistic Studies on the Gold-Catalyzed Direct Arene C-H Bond Functionalization by Carbene Insertion: the Coinage Metal Effect

  • Mechanistic study on the asymmetric synthesis of the Wieland-Miescher ketone and analogs

    WMK-prolinamide

  • Michael_addition_vs_Diels_Alder

    Michael_addition_vs_Diels_Alder

  • MT-to-WO_Cu-cat

    MT-to-WO_Cu-cat

  • New_Vistas_in_Transmetalation_with_Discrete_?AgCF3?_Species

    New_Vistas_in_Transmetalation_with_Discrete_?AgCF3?_Species

  • New_Vistas_in_Transmetalation_with_Discrete_AgCF3_Species

    New_Vistas_in_Transmetalation_with_Discrete_AgCF3_Species

  • N_F_bond_activation

    N_F_bond_activation

  • Ni_dppf_alkyl

    Ni_dppf_alkyl

  • Ni_dppf_alkyl_solv_opt

    Ni_dppf_alkyl_solv_opt

  • Ni-Photocatalyst_Indoline_Synthesis

    Ni-Photocatalyst_Indoline_Synthesis

  • O2activationFe2017

    O2activationFe2017

  • OxidativeAddition

    OxidativeAddition

  • Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-type Behavior

  • Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design

  • Ru_homocoupling_iochemAccelerated Ru‐Cu trinuclear cooperative C‐H bond functionalization of carbazoles: a kinetic and computational investigation

  • Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results

    hidden descriptors in the metal-ligand bond

  • Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario

  • Stereoselective and Versatile Preparation of Tri- and Tetra- Substituted Allylic Amine Scaffolds under Mild Conditions

  • Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides

  • The Acetate Proton Shuttle between Mutually Trans Ligands

    Ru-OAc-Cl-Toluene

  • Triad-ate-type-complexes

    Triad-ate-type-complexes

  • Trichloromethylation_of_acylpyridines

    Trichloromethylation_of_acylpyridines