ioChem-BD Browse module - communities
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.
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Bo Research Group
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AlNb12
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Al(x)Cr(y)_Keggin_oxos
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Analysis of the interaction between Keplerate nanocapsules and their anionic ligands
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Anderson-POMs
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AnS2(2+)_cations
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Aromatic_Amination_of_Lactones
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Calculations_GroupV
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DFT calculations, Catalyst, Organocatalysis, Five-membered Cyclocarbonates, Six-membered Cyclocarbonates
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Relativistic effects & EDA
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Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products
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Depolymerization_Limonene_Carbonate
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Disorder
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Predicting New Members
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Al(III) Catalyzed Formation of Cyclic Carbonates from CO2 and Epoxides as a Trial Reaction
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Favourable_Martin
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Fe_Keggins
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Files_Kinetics_Polyoxotungstates
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For_uploading
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Group6_Calculations
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Hosoya_Reaction
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Hydrogen_Evolution_Catalysis
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Keggin & Dawson Decaborate Hybrids
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DavePhos_and_Silver_Acetate
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Computational Modelling of Uranyl complexes reactivity
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Four potential mechanisms were considered for the first propagation cycle of the CHO/CO2 copolymerization
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Metadynamics
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Mo2O2S2-based_thiosemicarbazones_complexes
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Mo72Fe30_Calculations
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Multi-electron reduction investigation
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Mo8O26_Calculations
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Mo(I)_hydrogen_generation
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MTD_CO2_fixation
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Ni_catalyzed_aryl_borylation_RM
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DFT Calculations
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Calculations Collection
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Organic_batteries
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out
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Efficient Vanadium-Catalyzed Aerobic CC Bond OxidativeCleavage of Vicinal Diols
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Paper_Calculations
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Paper_Mechanism
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Paper_Mechanism
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Peroxyformate
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Fluorescence and Photochromic Properties in a POM-BSPR_hybrid compound
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Photoinduced_Mechanism
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POMsDB
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POMSimulator_GroupV
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PorphyrinsCH-pi
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Quantum mechanical calculations
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PrLn
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A computational inspection.
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Results_GroupV
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Ru(tda)_on_carbon_nitride
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Computational studies
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Theoretical_Circular_Dichroism
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DFT study on LnLn' interchange process depending on ionic radii
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Automated mechanism discovery through AutoMeKin
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Yorimitsu_reaction
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Echavarren Research Group
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4+3
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C60mechanochem
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Cavitands
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Chiral_Auxiliary_Approach_for_Gold(I)-Catalyzed_Cyclizations
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Chiral_Phosphite_Gold(I)_Complex-Chiral_Counterion
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DFT_and_NEST_Analysis_of_the_Chiral_Binding_Pocket
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Enantioselective_Folding_of_Enynes
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Ferrocenyl_Chiral_Gold(I)_Complexes
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Gold(I)-Catalyzed_1,6-Enyne_Single_Cleavage_Rearrangements
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Gold(I)-Catalyzed_Cyclizations_Enynes_Allenenes
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HaloenyneAlkoxycyclizations_and_Racemization
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On_the_Structures_of_Au(I)_Intermediates
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Paper
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Waitzacuminone
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López Research Group
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AB_NiCoP
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Additional_reactions
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Ammonia_Borane_Cu_Co_OH2
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Au_clusters
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Au-CO3
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Au-NC
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Au_NC_hydrochlorination
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Au_NC_hydrogenation
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AuNP-SPO
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Automation_Transfer
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Benchmark-cation-effect-CO2-reduction
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Bi_UiO-66-CN
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BiVO4_vacancies_selectivity
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Candidate-materials-COR
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Cation-effect-CO2-reduction
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Cation-effect-HCOOH
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CeO2(100)
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CH2Br2_Hydrodebromination
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CH2Br2_Hydrodebromination_Additional
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Chirality_transfer_in_gold_nanoparticles_by_L-cysteine
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CO2_to_Methanol_on_In2O3
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CO-coverage
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Co-del_OER
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Co_eCO2R
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COF-bpy-Mn_for_eCO2RR
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CoFe-PBA-clusters_for_OER
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CoHAP_simulations
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Glycerol_Conversion_to_propylene
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Ceria-catalyzed_methoxycarbonylation_of_polyurethane_precursors
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MoO3_Benchmark_and_Vacancy-Characterization
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CO_on_ceria(100)
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Covestro
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Cr-SAC-N2O
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Cu_acetylene_hydrochlorination
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Cu-CO3
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Cu-dissolution
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CuOCl
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Cu-reconstruction
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Cu_SM
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Cu-ZrTpmC_NO_disprop
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CWO
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Database_Prussian_blue_derivatives
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data_perovskite
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descriptor_acetylene_hydrochlorination
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EXPERIMENTAL_DATA
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descriptors-IL
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doped_hematite
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eCO2rr-CoTPP-MWCNT
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eFTS-nickel
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Electrochemical_of_PNP-HHDMA
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Electronic_ensemble_microkinetics_for_single-atom_catalysts
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Improved CeO2 performance by Zr-doping for the methoxycarbonylation of anilines
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C2H2_semihydrogenation_NixPy
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Epimerization_of_glucose_mannose_pair_on_Mo-based_compounds
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Fe_CO_nuclearity
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Glucose_and_Mannose
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GNN
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graphene
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Hydrodehalogenation
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In2O3-SEC
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Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation
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ITN_workshop
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Ammonia
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Li-Catalyzed_Hydrosilylation
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lignin_depolymerization
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Li_Lactide_Polymer
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m_bulk_sp
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m_gas_sp
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Ethylene_glycol_reaction_network
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M-N4-C_systems_
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m_n_dc_graph
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Mn_SAC_N2O
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m_p_dc_graph
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M_porphines
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m_s_dc_graph
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Multiatomic_Pd_catalysts
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multiscale_electrolyte
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Multivalent-cation-effect-CO2-H2O-reduction
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M-ZnZrOx
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Dataset associated to: Nanostructure of nickel-promoted indium oxide catalysts drives selectivity in CO2 hydrogenation
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N-arylation_Fe_Cu-GCN
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NC
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NC
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NC_proximity_effects_TEM
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N_dc_graph
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Ni100
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NiNx-NiCx-Ni_nanoparticle-CO2r
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NiO
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NNP-Cu-O
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On the role of Fe species in NiOOH for oxygen evolution reaction
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Oxazolidinone_oxidation_DFT
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Oxygen-vacancies_BiVO4
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palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation
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PBA_alkali_metal_encapsulation
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PbAu
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Pd_BN_selective_semihydrogenation
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Pd_BN_selective_semihydrogenation
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P_dc_graph
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Pd_cross_coupling_droplet_XAS
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Pd_hydrodebromination
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Pd-P
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A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling
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PECH_based_LC_polymer
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perovskite_database
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BiVO4 photoanodes modified with a Co-Fe Prussian Blue catalyst
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Photoanodes_Fe2O3_CoFe-PB
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porphines
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Intermediates in the CO₂ to propylene reaction network
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Pt_acetylene_hydrochlorination
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Pt@graphene(F, OH, H, CN)
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Pt_hydrodebromination
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Pt_location_on_PTI
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Carbon supported Au and Pt single atoms as catalysts for acetylene hydrochlorination
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Pure_metals
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Raman-C2
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Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper
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redCO2_Cu-Sn
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redCO2_OD-Cu
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redCO2_Pd-In
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RF_COOH
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RuO2_C2H4_Oxychlorination
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sac_ml
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Dynamic charge and oxidation state
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S_dc_graph
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Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate
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Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate
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Selective_Ethylene_Dimerization_via_Defective_Ru-MOF_nodes
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Shape_control_in_gold_nanoparticles_by_N-containing_ligands
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C3N4 frameworks for Pd stabilization
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Solar2Chem_photoelectrodes
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Spin_crossover_assisted_water_oxidation_with_CoFe-PB
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spinel
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STM_Au_CoO
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STM_Au_CoO
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Synergistic_bimetallic_Pt-Ru_NC
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TAMOF_epoxide_ring_opening
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TAMOF_epoxide_ring_opening
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test
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Truxene-FPy
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VO2-R
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Maseras Research Group
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ACS_Catalysis_10_1021_acscatal_0c02514
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Intermolecular Allene Functionalization by Silver-Nitrene Catalysis
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C-H_activation_and_isomerization_
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Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes
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Cooperative_Asymmetric_Propargylation
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Copper_organic_electrosynthesis
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CoppySCF3
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Cu-ADAP_Indole
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descriptors/neutral_molecules
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descriptors/radical_molecules
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Diastereodivergent_Enantioselective_8+2_Annulation
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Experimental/Computational join study of Ni-catalyzed aryl amination.
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Collaboration with Prof. Castillon and Prod. Díaz
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H2O_splitting_Cu_catalyzed
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Insertion_of_O2_to_a_PtII-Me_bond
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Mechanistic Studies on the Gold-Catalyzed Direct Arene C-H Bond Functionalization by Carbene Insertion: the Coinage Metal Effect
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Michael_addition_vs_Diels_Alder
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MT-to-WO_Cu-cat
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n1-H2_HiddenDescriptors
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New_Vistas_in_Transmetalation_with_Discrete_AgCF3_Species
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N_F_bond_activation
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NHC_HiddenDescriptors
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Ni_alkyl_ligands
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Ni_dppf_alkyl
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Ni_dppf_alkyl_solv_opt
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Ni-Photocatalyst_Indoline_Synthesis
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O2activationFe2017
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O2_insert
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O2_insert
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Octaimine_Supramolecular_Nanocages
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OxidativeAddition
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Pd_NHC_CH_act
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Pd_NHC_CH_act_Conf_Oct2023
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Pd_NHC_CH_act_Nov8
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profileS
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DFT structures for reductive elimination structures
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Reductive_Cross-Coupling_Enabled_by_a_Ni0-Ni1_Cycle
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Rh-Carbynoid
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Ring-closing metathesis for the synthesis of (-)-callyspongiolide
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Ru-polymer-surface
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SCN-Fetpena
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hidden descriptors in the metal-ligand bond
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sn2app_HiddenDescriptors
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sn2_HiddenDescriptors
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sp_def2_tzvp
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sp_def2_tzvp
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Ru-OAc-Cl-Toluene
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The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction
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TpBr3Cu_NTs_enyenes
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Triad-ate-type-complexes
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Trichloromethylation_of_acylpyridines
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DIAZOACETAMIDE
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Understanding_ball_milling_mechanochemical_processes_
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VOSO4_Photocatalysis
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