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
AlNb12 -
Al(x)Cr(y)_Keggin_oxos
Al(x)Cr(y)_Keggin_oxos -
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 -
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 -
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 -
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 -
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 -
Metadynamics
Metadynamics -
Mo2O2S2-based_thiosemicarbazones_complexes
Mo2O2S2-based_thiosemicarbazones_complexes -
Mo72Fe30_Calculations
Mo72Fe30_Calculations -
Mo72Fe30_Calculations
Mo72Fe30_Calculations -
Mo8O26_Calculations
Mo8O26_Calculations -
Mo(I)_hydrogen_generation
Mo(I)_hydrogen_generation -
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 CC 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 -
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 -
Yorimitsu_reaction
Yorimitsu_reaction
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Echavarren Research Group
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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 -
Waitzacuminone
Waitzacuminone
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López Research Group
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AB_NiCoP
AB_NiCoP -
Additional_reactions
Additional_reactions -
Ammonia_Borane_Cu_Co_OH2
Ammonia_Borane_Cu_Co_OH2 -
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 -
Candidate-materials-COR
Candidate-materials-COR -
Cation-effect-CO2-reduction
Cation-effect-CO2-reduction -
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 -
CO-coverage
CO-coverage -
COF-bpy-Mn_for_eCO2RR
COF-bpy-Mn_for_eCO2RR -
CoHAP_simulations
CoHAP_simulations -
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 -
CO_on_ceria(100)
CO_on_ceria(100) -
Covestro
Covestro -
Cu_acetylene_hydrochlorination
Cu_acetylene_hydrochlorination -
Cu-dissolution
Cu-dissolution -
CuOCl
CuOCl -
Cu-reconstruction
Cu-reconstruction -
Cu_SM
Cu_SM -
Cu-ZrTpmC_NO_disprop
Cu-ZrTpmC_NO_disprop -
Database_Prussian_blue_derivatives
Database_Prussian_blue_derivatives -
descriptor_acetylene_hydrochlorination
descriptor_acetylene_hydrochlorination -
Descriptor_acetylene_hydrochlorination
EXPERIMENTAL_DATA -
doped hematite
doped_hematite -
eCO2rr-CoTPP-MWCNT
eCO2rr-CoTPP-MWCNT -
eFTS-nickel
eFTS-nickel -
Electrochemical_of_PNP-HHDMA
Electrochemical_of_PNP-HHDMA -
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 -
Glucose_and_Mannose hydrogenation to sorbitol and mannitol
Glucose_and_Mannose -
GNN
GNN -
graphene
graphene -
Hydrodehalogenation
Hydrodehalogenation -
In2O3-SEC
In2O3-SEC -
Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation
Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation -
ITN_workshop
ITN_workshop -
Li-Catalyzed_Hydrosilylation
Li-Catalyzed_Hydrosilylation -
lignin_depolymerization
lignin_depolymerization -
Li_Lactide_Polymer
Li_Lactide_Polymer -
m_bulk_sp
m_bulk_sp -
m_gas_sp
m_gas_sp -
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_ -
m_n_dc_graph
m_n_dc_graph -
Mn_SAC_N2O
Mn_SAC_N2O -
m_n_sc_graph
m_n_sc_graph -
M_porphines
M_porphines -
m_p_sc_graph
m_p_sc_graph -
m_s_sc_graph
m_s_sc_graph -
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 -
N_dc_graph
N_dc_graph -
Ni100
Ni100 -
NiNx-NiCx-Ni_nanoparticle-CO2r
NiNx-NiCx-Ni_nanoparticle-CO2r -
NiO
NiO -
N_sc_graph
N_sc_graph -
On the role of Fe species in NiOOH for oxygen evolution reaction
On the role of Fe species in NiOOH for oxygen evolution reaction -
Oxazolidinone_oxidation_DFT
Oxazolidinone_oxidation_DFT -
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_hydrodebromination
Pd_hydrodebromination -
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 -
porphines
porphines -
Propylene
Intermediates in the CO₂ to propylene reaction network -
P_sc_graph
P_sc_graph -
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 -
Raman-C2
Raman-C2 -
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 -
S_dc_graph
S_dc_graph -
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 -
Spin_crossover_assisted_water_oxidation_with_CoFe-PB
Spin_crossover_assisted_water_oxidation_with_CoFe-PB -
spinel
spinel -
S_sc_graph
S_sc_graph -
STM_Au_CoO
STM_Au_CoO -
STM_Au_CoO
STM_Au_CoO -
Synergistic_bimetallic_Pt-Ru_NC
Synergistic_bimetallic_Pt-Ru_NC -
TAMOF_epoxide_ring_opening
TAMOF_epoxide_ring_opening -
TAMOF_epoxide_ring_opening
TAMOF_epoxide_ring_opening -
test
test -
Truxene-FPy
Truxene-FPy -
ZnZrOx
ZnZrOx
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Maseras Research Group
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ACS_Catalysis_10_1021_acscatal_0c02514
ACS_Catalysis_10_1021_acscatal_0c02514 -
Allene Functionalization
Intermolecular Allene Functionalization by Silver-Nitrene Catalysis -
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 -
CoppySCF3
CoppySCF3 -
Cu_Catalyzed_Propargylic_Substitution
Cu_Catalyzed_Propargylic_Substitution -
descriptors/neutral_molecules
descriptors/neutral_molecules -
descriptors/radical_molecules
descriptors/radical_molecules -
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 -
H2O_splitting_Cu_catalyzed
H2O_splitting_Cu_catalyzed -
Insertion_of_O2_to_a_PtII-Me_bond
Insertion_of_O2_to_a_PtII-Me_bond -
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 -
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 -
Redefining the Mechanistic Scenario of Carbon–Sulfur Nucleophilic Coupling via High-Valent Cp*Co(IV) Species
DFT structures for reductive elimination structures -
Reductive_Cross-Coupling_Enabled_by_a_Ni0-Ni1_Cycle
Reductive_Cross-Coupling_Enabled_by_a_Ni0-Ni1_Cycle -
Ring-closing metathesis
Ring-closing metathesis for the synthesis of (-)-callyspongiolide -
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 -
sn2_HiddenDescriptors
sn2_HiddenDescriptors -
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_
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