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
- A Journey inside the U28 Nanocapsule
  U28
- Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water
  Decaniobate
- AlNb12
  AlNb12
- 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
- Bisepoxyalcohol cyclization
- Br catalyzed propylene carbonate formation
- Calculations_GroupV
  Calculations_GroupV
- Calculations_Mo72Fe30
  Calculations_Mo72Fe30
- Carbonated Rings Acetylation and Isomerization Mechanism
  DFT calculations, Catalyst, Organocatalysis, Five-membered Cyclocarbonates, Six-membered Cyclocarbonates
- 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
- Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity
- 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
- For_uploading
  For_uploading
- Group6_Calculations
  Group6_Calculations
- 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
- Keggin & Dawson Decaborate Hybrids
  Keggin & Dawson Decaborate Hybrids
- Ketocarbonates_from_alkyne-diol_with_Silver-based_Catalyst (DavePhos_and_Silver_Acetate)
  DavePhos_and_Silver_Acetate
- Lanthanide trimers
- 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
- Nucleation Mechanisms and Speciation of Metal Oxide Clusters
  DFT Calculations
- On the Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes.
  Calculations Collection
- Organic batteries
  Organic_batteries
- 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
- Peroxyformate
  Peroxyformate
- 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
- POMsDB
  POMsDB
- POMSimulator_GroupV
  POMSimulator_GroupV
- Predicting the Aqueous Speciation and Nucleation Mechanisms of Vanadium, Niobium and Tantalum Isopolyanions (IPAs)
  Quantum mechanical calculations
- 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.
- Results_GroupV
  Results_GroupV
- Strategic capture of the {Nb7} polyoxometalate
  Computational studies
- Theoretical_Circular_Dichroism
  Theoretical_Circular_Dichroism
- Thermodynamic Stability of Heterodimetallic [LnLn’] Complexes
  DFT study on LnLn' interchange process depending on ionic radii
- Unimolecular indole decomposition
  Automated mechanism discovery through AutoMeKin
- Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants
  DFT Calculations
- Yorimitsu_reaction
  Yorimitsu_reaction
Echavarren Research Group
- 4+3
  4+3
- Cavitands
  Cavitands
- Enantioselective_Folding_of_Enynes
  Enantioselective_Folding_of_Enynes
- Ferrocenyl_Chiral_Gold(I)_Complexes
  Ferrocenyl_Chiral_Gold(I)_Complexes
- On_the_Structures_of_Au(I)_Intermediates
  On_the_Structures_of_Au(I)_Intermediates
- Paper
  Paper
- Rhodium-Catalysed ortho-Alkynylation of Nitroarenes
- Waitzacuminone
  Waitzacuminone
Kleij Research Group
- Cobalt_Mechanism
  Cobalt_Mechanism
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
- Benchmark-cation-effect-CO2-reduction
  Benchmark-cation-effect-CO2-reduction
- BiVO4_vacancies_selectivity
  BiVO4_vacancies_selectivity
- Cation-effect-CO2-reduction
  Cation-effect-CO2-reduction
- CeO2(100)
  CeO2(100)
- ceria_plasma
  ceria_plasma
- ceria_sac
  ceria_sac
- 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
- CO-coverage
  CO-coverage
- 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
- Cu-dissolution
  Cu-dissolution
- Cu-reconstruction
  Cu-reconstruction
- 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
- descriptor_acetylene_hydrochlorination
  descriptor_acetylene_hydrochlorination
- Descriptor_acetylene_hydrochlorination
  EXPERIMENTAL_DATA
- 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
- eCO2rr-CoTPP-MWCNT
  eCO2rr-CoTPP-MWCNT
- eFTS-nickel
  eFTS-nickel
- Electrochemical_of_PNP-HHDMA
  Electrochemical_of_PNP-HHDMA
- Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper
- Electronic_ensemble_microkinetics_for_single-atom_catalysts
  Electronic_ensemble_microkinetics_for_single-atom_catalysts
- Enhanced Performance of Zirconium‐Doped Ceria Catalysts for the Methoxycarbonylation of Anilines
  Improved CeO2 performance by Zr-doping for the methoxycarbonylation of anilines
- 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_CO_nuclearity
  Fe_CO_nuclearity
- Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In₂O₃-Catalyzed CO₂ Hydrogenation
- Glucose_and_Mannose hydrogenation to sorbitol and mannitol
  Glucose_and_Mannose
- Hydrodehalogenation
  Hydrodehalogenation
- Hydrogenation of nitroaromatics to aniline on Pt(111), Pt3Pb(111), and Pt(111)-HHDMA
- In2O3-SEC
  In2O3-SEC
- Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation
  Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation
- ITN_workshop
  ITN_workshop
- Levulinic Acid hydrogenation to Gamma-Valerolatone
  la2gvl
- Li-Catalyzed_Hydrosilylation
  Li-Catalyzed_Hydrosilylation
- lignin_depolymerization
  lignin_depolymerization
- Li_Lactide_Polymer
  Li_Lactide_Polymer
- Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
  Ethylene_glycol_reaction_network
- M-MOF-74_for_OER
  M-MOF-74_for_OER
- M-N4-C_systems_
  M-N4-C_systems_
- Multiatomic_Pd_catalysts
  Multiatomic_Pd_catalysts
- Multivalent-cation-effect-CO2-H2O-reduction
  Multivalent-cation-effect-CO2-H2O-reduction
- Nanostructure of nickel-promoted indium oxide catalysts drives selectivity in CO2 hydrogenation
  Dataset associated to: Nanostructure of nickel-promoted indium oxide catalysts drives selectivity in CO2 hydrogenation
- N-arylation_Fe_Cu-GCN
  N-arylation_Fe_Cu-GCN
- NC
  NC
- NC
  NC
- 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
- PBA_alkali_metal_encapsulation
  PBA_alkali_metal_encapsulation
- 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
- PECH_based_LC_polymer
  PECH_based_LC_polymer
- 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_hydrodebromination
  Pt_hydrodebromination
- Pt_location_on_PTI
  Pt_location_on_PTI
- 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_Cu-Sn
  redCO2_Cu-Sn
- redCO2_OD-Cu
  redCO2_OD-Cu
- redCO2_Pd-In
  redCO2_Pd-In
- RF_COOH
  RF_COOH
- RuO2_C2H4_Oxychlorination
  RuO2_C2H4_Oxychlorination
- SA_Pt/CeO2
  Dynamic charge and oxidation state
- Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate
  Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate
- Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate
  Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate
- 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
- Solar2Chem_photoelectrodes
  Solar2Chem_photoelectrodes
- Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)
- Spin_crossover_assisted_water_oxidation_with_CoFe-PB
  Spin_crossover_assisted_water_oxidation_with_CoFe-PB
- spinel
  spinel
- Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals
- STM_Au_CoO
  STM_Au_CoO
- STM_Au_CoO
  STM_Au_CoO
- TAMOF_epoxide_ring_opening
  TAMOF_epoxide_ring_opening
- TAMOF_epoxide_ring_opening
  TAMOF_epoxide_ring_opening
- test
  test
- The interplay between homogeneous and heterogeneous phases of PdAu catalysts for the oxidation of alcohols
- Truxene-FPy
  Truxene-FPy
Maseras Research Group
- ACS_Catalysis_10_1021_acscatal_0c02514
  ACS_Catalysis_10_1021_acscatal_0c02514
- A Domino Process towards Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative Csp3-Csp3 Bond Formation
- Allene Functionalization
  Intermolecular Allene Functionalization by Silver-Nitrene Catalysis
- 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
- CoppySCF3
  CoppySCF3
- 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
- Introducing the Catalytic Amination of Silanes via Nitrene Insertion
  Introducing the Catalytic Amination of Silanes via Nitrene Insertion
- 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
- N_F_bond_activation
  N_F_bond_activation
- NHC_HiddenDescriptors
  NHC_HiddenDescriptors
- Ni_alkyl_ligands
  Ni_alkyl_ligands
- 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
- O2_insert
  O2_insert
- O2_insert
  O2_insert
- OxidativeAddition
  OxidativeAddition
- Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-type Behavior
- RCM
  RCM
- Redefining the Mechanistic Scenario of Carbon–Sulfur Nucleophilic Coupling via High-Valent Cp*Co(IV) Species
  DFT structures for reductive elimination structures
- Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design
- Reductive_Cross-Coupling_Enabled_by_a_Ni0-Ni1_Cycle
  Reductive_Cross-Coupling_Enabled_by_a_Ni0-Ni1_Cycle
- Ru_homocoupling_iochemAccelerated Ru‐Cu trinuclear cooperative C‐H bond functionalization of carbazoles: a kinetic and computational investigation
- Ru-polymer-surface
  Ru-polymer-surface
- SCN-Fetpena
  SCN-Fetpena
- 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
- sn2_HiddenDescriptors
  sn2_HiddenDescriptors
- 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
- The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction
  The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction
- Triad-ate-type-complexes
  Triad-ate-type-complexes
- Trichloromethylation_of_acylpyridines
  Trichloromethylation_of_acylpyridines
- Two Copper-Carbenes from One Diazo Compound
  DIAZOACETAMIDE
- Understanding_ball_milling_mechanochemical_processes_
  Understanding_ball_milling_mechanochemical_processes_
Romero Research Group