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
- AnS2(2+)_cations
  AnS2(2+)_cations
- Aromatic_Amination_of_Lactones
  Aromatic_Amination_of_Lactones
- Br catalyzed propylene carbonate formation
- 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
- 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
- Ni_catalyzed_aryl_borylation_RM
  Ni_catalyzed_aryl_borylation_RM
- 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_Calculations
  Paper_Calculations
- Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch
  Fluorescence and Photochromic Properties in a POM-BSPR_hybrid compound
- POMS
  POMS
- POMsDB
  Polioxometalates database
- PrLn
  PrLn
- Raman spectra of species observed during the formation of [Mo 132] Keplerates
  Raman
- 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
Llobet Research Group
Lloret-Fillol Research Group
López Research Group
- AB_NiCoP
  AB_NiCoP
- Acetol to pyruvaldehyde on Ag, AgOx Ag, and Ag2O
- 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
- CeO2(100)
  CeO2(100)
- 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
- 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
- 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
- Fe-MOF-5
  Fe-MOF-5
- 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
- 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
- Ni100
  Ni100
- NiO
  NiO
- Oxygen-vacancies_BiVO4
  Oxygen-vacancies_BiVO4
- palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation
  palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation
- 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
- 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
  Pt_vs_Au_single_atoms_@N_doped_graphite
- Pure_metals
  Pure_metals
- redCO2
  Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper
- 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)
- Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals
- The interplay between homogeneous and heterogeneous phases of PdAu catalysts for the oxidation of alcohols
- Truxene-FPy
  Truxene-FPy
- Untitled
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]
- 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-Photocatalyst_Indoline_Synthesis
  Ni-Photocatalyst_Indoline_Synthesis
- O2activationFe2017
  O2activationFe2017
- 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