Institute of Chemical Research of Catalonia CC-BY-4.0
Collections in this community
4+3 DOI: doi:10.19061/iochem-bd-1-186
4+3
This dataset derived results are published in:
Manuscript title: Assembly of Complex 1,4-Cycloheptadienes by (4+3) Cycloaddition of Rhodium(II) and Gold(I) Non-Acceptor Carbenes
Journal: Angew. Chem. Int. Ed.
A Metal-Free Synthesis of N-Aryl Carbamates under Ambient Conditions DOI: doi:10.19061/iochem-bd-1-3
This dataset derived results are published in:
Manuscript title: A Metal-Free Synthesis of N-Aryl Carbamates under Ambient Conditions
Journal: Angew. Chem. Int. Ed.
Acetol to pyruvaldehyde on Ag, AgOx Ag, and Ag2O DOI: doi:10.19061/iochem-bd-1-8
This dataset derived results are published in:
Manuscript title: Glycerol oxidehydration to pyruvaldehyde over silver-based catalysts for improved lactic acid production
Journal: Green Chem.
DOI: 10.1039/C6GC00894A
ACS_Catalysis_10_1021_acscatal_0c02514 DOI: doi:10.19061/iochem-bd-1-182
ACS_Catalysis_10_1021_acscatal_0c02514
This dataset derived results are published in:
Manuscript title: Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0)
Journal: ACS Catal.
Activity differences of rutile and anatase TiO2 polymorphs in catalytic HBr oxidation for bromine-mediated upgrading of natural gas
TiO2_rutile_and_anatase
No other publication derived
Al(x)Cr(y)_Keggin_oxos DOI: doi:10.19061/iochem-bd-1-23
Al(x)Cr(y)_Keggin_oxos
This dataset derived results are published in:
Manuscript title: Crystallizing Elusive Chromium Polycations.
Journal: Chem
Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water DOI: doi:10.19061/iochem-bd-1-88
Decaniobate
This dataset derived results are published in:
Manuscript title: Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.8b05015
Allene Functionalization DOI: doi:10.19061/iochem-bd-1-176
Intermolecular Allene Functionalization by Silver-Nitrene Catalysis
This dataset derived results are published in:
Manuscript title: Intermolecular Allene Functionalization by Silver-Nitrene Catalysis
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.0c04395
Ammonia_Borane_Cu_Co_OH2 DOI: doi:10.19061/iochem-bd-1-93
Ammonia_Borane_Cu_Co_OH2
No other publication derived
Analysis of the interaction between Keplerate nanocapsules and their anionic ligands DOI: doi:10.19061/iochem-bd-1-33
Analysis of the interaction between Keplerate nanocapsules and their anionic ligands
This dataset derived results are published in:
Manuscript title: Anions coordinating anions: Analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligands
Journal: PCCP
DOI: 10.1039/C6CP08511C
AnS2(2+)_cations DOI: doi:10.19061/iochem-bd-1-30
AnS2(2+)_cations
This dataset derived results are published in:
Manuscript title: Synthesis, structure and bonding of actinide disulphide dications in the gas phase
Journal: PCCP
DOI: 10.1039/c7cp01446e
Aromatic_Amination_of_Lactones DOI: doi:10.19061/iochem-bd-1-21
Aromatic_Amination_of_Lactones
This dataset derived results are published in:
Manuscript title: Metal-Free Synthesis of N-Aryl Amides using Organocatalytic Ring-Opening Aminolysis of Lactones
Journal: ChemSusChem
Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation DOI: doi:10.19061/iochem-bd-1-106
Dataset
This dataset derived results are published in:
Manuscript title: Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation
Journal: Nat. Commun.
Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation
Dataset
No other publication derived
Au_NC_hydrochlorination DOI: doi:10.19061/iochem-bd-1-74
Au_NC_hydrochlorination
This dataset derived results are published in:
Manuscript title: Controlling the speciation and reactivity of carbon-supported gold nanostructures for catalysed acetylene hydrochlorination
Journal: Chem. Sci.
DOI: 10.1039/C8SC03186J
Au_NC_hydrogenation DOI: doi:10.19061/iochem-bd-1-79
Au_NC_hydrogenation
This dataset derived results are published in:
Manuscript title: Design of Single Gold Atoms on Nitrogen‐Doped Carbon for Molecular Recognition in Alkyne Semi‐Hydrogenation
Journal: Angew. Chem. Int. Ed.
AuNP-SPO DOI: doi:10.19061/iochem-bd-1-25
AuNP-SPO
This dataset derived results are published in:
Manuscript title: Concerted Chemoselective Hydrogenation of Acrolein on Secondary Phosphine Oxide Decorated Gold Nanoparticles
Journal: ACS Catal.
Benchmark-cation-effect-CO2-reduction DOI: doi:10.19061/iochem-bd-1-243
Benchmark-cation-effect-CO2-reduction
No other publication derived
Bisepoxyalcohol cyclization DOI: doi:10.19061/iochem-bd-1-232
This dataset derived results are published in:
Manuscript title: Domino Synthesis of Bicyclic 3,5-Anhydro Furanose Mimics Using a Binary Al(III) Complex/Halide Catalyst
Journal: ACS Catal.
BiVO4_vacancies_selectivity DOI: doi:10.19061/iochem-bd-1-203
BiVO4_vacancies_selectivity
No other publication derived
Br catalyzed propylene carbonate formation DOI: doi:10.19061/iochem-bd-1-132
No other publication derived
Calculation of reaction Free Energies in Solution: A comparison of Current Approaches DOI: doi:10.19061/iochem-bd-1-61
free_energy
This dataset derived results are published in:
Manuscript title: Calculation of reaction Free Energies in Solution: A comparison of Current Approaches
Journal: J. Phys. Chem. A
Candidate-materials-COR DOI: doi:10.19061/iochem-bd-1-245
Candidate-materials-COR
No other publication derived
Carbonated Rings Acetylation and Isomerization Mechanism DOI: doi:10.19061/iochem-bd-1-171
DFT calculations, Catalyst, Organocatalysis, Five-membered Cyclocarbonates, Six-membered Cyclocarbonates
This dataset derived results are published in:
Manuscript title: Organocatalytic Trapping of Elusive Carbon Dioxide based Heterocycles through a Kinetically Controlled Cascade Process
Journal: Angew. Chem. Int. Ed.
Catalytic Nitrene Transfer To Alkynes: A Novel and Versatile Route for the Synthesis of Sulfinamides and iso-Thiazoles DOI: doi:10.19061/iochem-bd-1-45
This dataset derived results are published in:
Manuscript title: Catalytic Nitrene Transfer To Alkynes: A Novel and Versatile Route for the Synthesis of Sulfinamides and iso-Thiazoles
Journal: Angew. Chem. Int. Ed.
Cation-effect-CO2-reduction DOI: doi:10.19061/iochem-bd-1-194
Cation-effect-CO2-reduction
This dataset derived results are published in:
Manuscript title: Absence of CO₂ electroreduction on copper, gold and silver electrodes without metal cations in solution
Journal: Nature Catalysis
Cation-effect-CO2-reduction
Cation-effect-CO2-reduction
This dataset derived results are published in:
Manuscript title: Absence of CO₂ electroreduction on copper, gold and silver electrodes without metal cations in solution
Journal: Nature Catalysis
Cation-effect-HCOOH DOI: doi:10.19061/iochem-bd-1-273
Cation-effect-HCOOH
This dataset derived results are published in:
Manuscript title: Influence of Cations on HCOOH and CO Formation during CO2 Reduction on a PdMLPt(111) Electrode
Journal: JACS
DOI: 10.1021/jacs.3c03786
ceria_coupling DOI: doi:10.19061/iochem-bd-1-246
This dataset derived results are published in:
Manuscript title: Coupling Metal and Support Redox Terms in Single-Atom Catalysts
Journal: J. Phys. Chem. C
ceria_plasma DOI: doi:10.19061/iochem-bd-1-181
This dataset derived results are published in:
Manuscript title: Highly Stable and Reactive Platinum Single Atoms on Oxygen Plasma-Functionalized CeO2 Surfaces: Nanostructuring and Peroxo Effects
Journal: Angew. Chem. Int. Ed.
ceria_sac DOI: doi:10.19061/iochem-bd-1-230
This dataset derived results are published in:
Manuscript title: Data-driven models for ground and excited states for Single Atoms on Ceria
CH2Br2_Hydrodebromination DOI: doi:10.19061/iochem-bd-1-150
CH2Br2_Hydrodebromination
This dataset derived results are published in:
Manuscript title: Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning
Journal: ACS Catal.
CH2Br2_Hydrodebromination_Additional DOI: doi:10.19061/iochem-bd-1-152
CH2Br2_Hydrodebromination_Additional
This dataset derived results are published in:
Manuscript title: Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning
Journal: ACS Catal.
Charge-controlled activation of arenes DOI: doi:10.19061/iochem-bd-1-254
This dataset derived results are published in:
Manuscript title: Charge-Controlled Pd-Catalysis Enables the Meta-C-H Activation/Olefination of Arenes
Journal: Chem
Chiral Seeded Growth of Gold Nanorods Into Fourfold Twisted Nanoparticles with Plasmonic Optical Activity DOI: doi:10.19061/iochem-bd-1-252
This dataset derived results are published in:
Manuscript title: Chiral Seeded Growth of Gold Nanorods Into Fourfold Twisted Nanoparticles with Plasmonic Optical Activity
Journal: Adv. Mater.
Chirality_transfer_in_gold_nanoparticles_by_L-cysteine DOI: doi:10.19061/iochem-bd-1-114
Chirality_transfer_in_gold_nanoparticles_by_L-cysteine
No other publication derived
CO-coverage DOI: doi:10.19061/iochem-bd-1-192
CO-coverage
This dataset derived results are published in:
Manuscript title: Revealing the CO Coverage-Driven C−C Coupling Mechanism for Electrochemical CO₂ Reduction on Cu₂O Nanocubes via Operando Raman Spectroscopy
Journal: ACS Catal.
CO2_to_Methanol_on_In2O3 DOI: doi:10.19061/iochem-bd-1-63
CO2_to_Methanol_on_In2O3
This dataset derived results are published in:
Manuscript title: Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide.
Journal: J. Catal.
CO_on_ceria(100)
CO_on_ceria(100)
This dataset derived results are published in:
Manuscript title: Surface Refaceting Mechanism on Cubic Ceria
Journal: J. Phys. Chem. Lett.
COF-bpy-Mn_for_eCO2RR DOI: doi:10.19061/iochem-bd-1-142
COF-bpy-Mn_for_eCO2RR
No other publication derived
CoFe-PBA-clusters_for_OER DOI: doi:10.19061/iochem-bd-1-274
CoFe-PBA-clusters_for_OER
This dataset derived results are published in:
Manuscript title: Manipulating Intermetallic Charge Transfer for Switchable External Stimulus-Enhanced Water Oxidation Electrocatalysis
Journal: Angew. Chem. Int. Ed.
CoHAP_simulations DOI: doi:10.19061/iochem-bd-1-263
CoHAP_simulations
This dataset derived results are published in:
Manuscript title: Co-doped Hydroxyapatite as Photothermal Catalyst for Selective CO2 Hydrogenation
Journal: Appl. Catal., B
Collection of: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3 DOI: doi:10.19061/iochem-bd-1-81
Glycerol_Conversion_to_propylene
This dataset derived results are published in:
Manuscript title: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3
Journal: ACS Sustain. Chem. Eng.
Collection of: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors DOI: doi:10.19061/iochem-bd-1-118
Ceria-catalyzed_methoxycarbonylation_of_polyurethane_precursors
This dataset derived results are published in:
Manuscript title: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors
Collection of: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods DOI: doi:10.19061/iochem-bd-1-59
MoO3_Benchmark_and_Vacancy-Characterization
This dataset derived results are published in:
Manuscript title: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods
Collective Descriptors for the Adsorption of Sugar Alcohols on Pt and Pd(111) DOI: doi:10.19061/iochem-bd-1-19
This dataset derived results are published in:
Manuscript title: Collective Descriptors for the Adsorption of Sugar Alcohols on Pt and Pd (111)
Journal: J. Phys. Chem. C
DOI: 10.1021/jp502819s
Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems DOI: doi:10.19061/iochem-bd-1-73
This dataset derived results are published in:
Manuscript title: Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems
Journal: Chem. Eur. J.
Computational Dataset for "Evidence of radical chemistry in catalytic methane oxybromination" DOI: doi:10.19061/iochem-bd-1-71
This dataset derived results are published in:
Manuscript title: Evidence of radical chemistry in catalytic methane oxybromination
Journal: Nature Catalysis
Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes DOI: doi:10.19061/iochem-bd-1-36
Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes
This dataset derived results are published in:
Manuscript title: Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes
Journal: Theor. Chem. Acc.
Computationally-guided design of a readily assembled phosphite-thioether ligand for a broad range of Pd-catalyzed asymmetric allylic substitutions DOI: doi:10.19061/iochem-bd-1-69
This dataset derived results are published in:
Manuscript title: Computationally-guided design of a readily assembled phosphitethioether ligand for a broad range of Pd-catalyzed asymmetric allylic substitutions
Cooperative_Asymmetric_Propargylation DOI: doi:10.19061/iochem-bd-1-277
Cooperative_Asymmetric_Propargylation
No other publication derived
Copper catalyzed borylative ring closing C-C coupling toward spiro- and dispiroheterocycles DOI: doi:10.19061/iochem-bd-1-67
This dataset derived results are published in:
Manuscript title: Copper catalyzed borylative ring closing C-C coupling toward spiro- and dispiroheterocycles
Journal: ACS Catal.
Copper-Mediated Reduction of Azides under Seemingly Oxidising Conditions: Catalytic and Computational Studies DOI: doi:10.19061/iochem-bd-1-97
CuReductionAzides
This dataset derived results are published in:
Manuscript title: Copper-Mediated Reduction of Azides under Seemingly Oxidising Conditions: Catalytic and Computational Studies
Journal: Catal. Sci. Technol.
Cs+ contac ion-pairing between hexaniobates and hexatantalates DOI: doi:10.19061/iochem-bd-1-31
Relativistic effects & EDA
This dataset derived results are published in:
Manuscript title: Cs+ contac ion-pairing between hexaniobates and hexatantalates
Journal: PCCP
DOI: 10.1039/C6CP08454K
Cu-ADAP_Indole
Cu-ADAP_Indole
This dataset derived results are published in:
Manuscript title: Selective C-H bond functionalization of unprotected indoles by donor-acceptor carbene insertion
Journal: Adv. Synth. Catal.
Cu-reconstruction DOI: doi:10.19061/iochem-bd-1-185
Cu-reconstruction
This dataset derived results are published in:
Manuscript title: Emergence of Potential-Controlled Cu-Nanocuboids and Graphene-Covered Cu-Nanocuboids under Operando CO2 Electroreduction
Journal: Nano Lett.
Cu-ZrTpmC_NO_disprop DOI: doi:10.19061/iochem-bd-1-160
Cu-ZrTpmC_NO_disprop
No other publication derived
Cu_acetylene_hydrochlorination DOI: doi:10.19061/iochem-bd-1-260
Cu_acetylene_hydrochlorination
No other publication derived
CuOCl DOI: doi:10.19061/iochem-bd-1-258
CuOCl
This dataset derived results are published in:
Manuscript title: Chlorine-promoted copper catalysts for CO2 electroreduction into highly reduced products
Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture DOI: doi:10.19061/iochem-bd-1-47
This dataset derived results are published in:
Manuscript title: Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.7b03005
Data Set for: Decarbonylation
No other publication derived
Data Set for: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study DOI: doi:10.19061/iochem-bd-1-87
This dataset derived results are published in:
Manuscript title: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study
Journal: J. Phys. Chem. C
Database_Prussian_blue_derivatives DOI: doi:10.19061/iochem-bd-1-20
Database_Prussian_blue_derivatives
This dataset derived results are published in:
Manuscript title: A Database of the Structural and Electronic Properties of Prussian Blue, Prussian White, and Berlin Green Compounds through Density Functional Theory
Journal: Inorg. Chem.
Deciphering key intermediates DOI: doi:10.19061/iochem-bd-1-58
Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products
This dataset derived results are published in:
Manuscript title: Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products
Journal: Nature Catalysis
Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT DOI: doi:10.19061/iochem-bd-1-188
M-MOF-74_for_OER
This dataset derived results are published in:
Manuscript title: Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT
Journal: Catal. Sci. Technol.
DOI: 10.1039/d0cy02163f
Descriptor_acetylene_hydrochlorination DOI: doi:10.19061/iochem-bd-1-222
EXPERIMENTAL_DATA
This dataset derived results are published in:
Manuscript title: Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination
Journal: Nat. Nanotechnol.
descriptor_acetylene_hydrochlorination DOI: doi:10.19061/iochem-bd-1-204
descriptor_acetylene_hydrochlorination
This dataset derived results are published in:
Manuscript title: Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination
Journal: Nat. Nanotechnol.
Desktop DOI: doi:10.19061/iochem-bd-1-250
This dataset has been withdrawn on: Tue, 14 Jun 2022 10:08:55 +0200 by request of their original owner.
No other publication derived
Developments in the atomistic modelling of catalytic processes for the production of platform chemicals from biomass DOI: doi:10.19061/iochem-bd-1-42
Dataset
This dataset derived results are published in:
Manuscript title: Developments in the atomistic modelling of catalytic processes for the production of platform chemicals from biomass
Journal: ChemCatChem
Developments in the atomistic modelling of catalytic processes for the production of platform chemicals from biomass
Dataset
No other publication derived
DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis DOI: doi:10.19061/iochem-bd-1-109
This dataset derived results are published in:
Manuscript title: DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis
Journal: Tetrahedron
DFT_and_NEST_Analysis_of_the_Chiral_Binding_Pocket DOI: doi:10.19061/iochem-bd-1-271
DFT_and_NEST_Analysis_of_the_Chiral_Binding_Pocket
This dataset derived results are published in:
Manuscript title: Enantioselective Catalysis with Pyrrolidinyl Gold(I) Complexes: DFT and NEST Analysis of the Chiral Binding Pocket
Journal: JACS
Diastereodivergent_Enantioselective_8+2_Annulation DOI: doi:10.19061/iochem-bd-1-116
Diastereodivergent_Enantioselective_8+2_Annulation
No other publication derived
Diversity at the Water-Metal Interface: Metal, Water Thickness, and Confinement Effects. DOI: doi:10.19061/iochem-bd-1-1
This dataset derived results are published in:
Manuscript title: Diversity at the Water–Metal Interface: Metal, Water Thickness, and Confinement Effects
Journal: ACS Cent. Sci.
eCO2rr-CoTPP-MWCNT DOI: doi:10.19061/iochem-bd-1-209
eCO2rr-CoTPP-MWCNT
No other publication derived
Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper DOI: doi:10.19061/iochem-bd-1-159
This dataset derived results are published in:
Manuscript title: Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper
Journal: Angew. Chem. Int. Ed.
Electrochemical_of_PNP-HHDMA DOI: doi:10.19061/iochem-bd-1-9
Electrochemical_of_PNP-HHDMA
This dataset derived results are published in:
Manuscript title: Electrochemical Effects at Surfactant–Platinum Nanoparticle Interfaces Boost Catalytic Performance
Journal: ChemCatChem
Electronic Structure Studies on the Whole Keplerate Family DOI: doi:10.19061/iochem-bd-1-24
Predicting New Members
This dataset derived results are published in:
Manuscript title: Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members
Journal: Chem. Eur. J.
Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity DOI: doi:10.19061/iochem-bd-1-225
This dataset derived results are published in:
Manuscript title: Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity
Journal: Inorg. Chem.
Elucidating the Mechanism of Aryl Aminations Mediated by NHC- Supported Nickel Complexes: Evidence for a Non-radical Ni(0)/Ni(II) Pathway DOI: doi:10.19061/iochem-bd-1-68
Experimental/Computational join study of Ni-catalyzed aryl amination.
This dataset derived results are published in:
Manuscript title: Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Non-radical Ni(0)/Ni(II) Pathway
Journal: ACS Catal.
Enantioselective Synthesis of Aminodiols by Sequential Rh-Catalysed Oxyamination/Kinetic Resolution. Expanding the Substrate Scope of Amidine-Based Catalysis DOI: doi:10.19061/iochem-bd-1-65
This dataset derived results are published in:
Manuscript title: Enantioselective Synthesis of Aminodiols by Sequential Rh-Catalysed Oxyamination/Kinetic Resolution. Expanding the Substrate Scope of Amidine-Based Catalysis
Journal: Chem. Eur. J.
Enantioselective_Folding_of_Enynes DOI: doi:10.19061/iochem-bd-1-166
Enantioselective_Folding_of_Enynes
This dataset derived results are published in:
Manuscript title: Enantioselective Folding of Enynes by Gold(I) Catalysts with a Remote C2-Chiral Element
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.9b06326
Enhanced Performance of Zirconium‐Doped Ceria Catalysts for the Methoxycarbonylation of Anilines DOI: doi:10.19061/iochem-bd-1-172
Improved CeO2 performance by Zr-doping for the methoxycarbonylation of anilines
This dataset derived results are published in:
Manuscript title: Enhanced Performance of Zirconium‐Doped Ceria Catalysts for the Methoxycarbonylation of Anilines
Journal: Chem. Eur. J.
Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation DOI: doi:10.19061/iochem-bd-1-94
C2H2_semihydrogenation_NixPy
This dataset derived results are published in:
Manuscript title: Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation
Journal: ChemCatChem
Epimerization_of_glucose_mannose_pair_on_Mo-based_compounds DOI: doi:10.19061/iochem-bd-1-44
Epimerization_of_glucose_mannose_pair_on_Mo-based_compounds
This dataset derived results are published in:
Manuscript title: A mechanism for the selective epimerization of the glucose mannose pair by Mo-based compounds: towards catalyst optimization
Journal: Green Chem.
DOI: 10.1039/C7GC02692G
Evaluation of the Catalytic Activity DOI: doi:10.19061/iochem-bd-1-110
Al(III) Catalyzed Formation of Cyclic Carbonates from CO2 and Epoxides as a Trial Reaction
This dataset derived results are published in:
Manuscript title: Entropic corrections for the evaluation of the catalytic activity in the Al(III) catalysed formation of cyclic carbonates from CO2 and epoxides
Journal: Catal. Sci. Technol.
DOI: 10.1039/c9cy01285k
Fe(III) Keggin structures DOI: doi:10.19061/iochem-bd-1-18
Fe_Keggins
This dataset derived results are published in:
Manuscript title: Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates
Journal: J. Phys. Chem. A
Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In₂O₃-Catalyzed CO₂ Hydrogenation DOI: doi:10.19061/iochem-bd-1-219
This dataset derived results are published in:
Manuscript title: Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In₂O₃-Catalyzed CO₂ Hydrogenation
GARLEEK: Adding an Extra Flavor to ONIOM DOI: doi:10.19061/iochem-bd-1-98
This dataset derived results are published in:
Manuscript title: GARLEEK: Adding an Extra Flavor to ONIOM
Journal: J. Comput. Chem.
Glucose_and_Mannose hydrogenation to sorbitol and mannitol DOI: doi:10.19061/iochem-bd-1-16
Glucose_and_Mannose
This dataset derived results are published in:
Manuscript title: Catalyst and Process Design for the Continuous Manufacture of rare Sugar Alcohols by Epimerization–Hydrogenation of Aldoses
GNN DOI: doi:10.19061/iochem-bd-1-257
GNN
This dataset derived results are published in:
Manuscript title: Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks
Gold(I)-Catalyzed_1,6-Enyne_Single_Cleavage_Rearrangements DOI: doi:10.19061/iochem-bd-1-287
Gold(I)-Catalyzed_1,6-Enyne_Single_Cleavage_Rearrangements
This dataset derived results are published in:
Manuscript title: Gold(I)-Catalyzed 1,6-Enyne Single-Cleavage Rearrangements: The Complete Picture
H2O_splitting_Cu_catalyzed DOI: doi:10.19061/iochem-bd-1-107
H2O_splitting_Cu_catalyzed
No other publication derived
Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMenPh(3-n))4] DOI: doi:10.19061/iochem-bd-1-55
This dataset derived results are published in:
Manuscript title: Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMenPh(3-n))4]
Journal: Chem. Eur. J.
Hierarchical self-assembly of polyoxometalate-based hybrids driven by metal coordination and electrostatic interactions: from discrete supramolecular species to dense monodisperse nanoparticles. DOI: doi:10.19061/iochem-bd-1-5
This dataset derived results are published in:
Manuscript title: Hierarchical Self-Assembly of Polyoxometalate-Based Hybrids Driven by Metal Coordination and Electrostatic Interactions: From Discrete Supramolecular Species to Dense Monodisperse Nanoparticles
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.6b00972
Hydrodehalogenation DOI: doi:10.19061/iochem-bd-1-228
Hydrodehalogenation
No other publication derived
Hydrogen_Evolution_Catalysis DOI: doi:10.19061/iochem-bd-1-99
Hydrogen_Evolution_Catalysis
This dataset derived results are published in:
Manuscript title: Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction
Journal: Nat. Commun.
Hydrogenation of nitroaromatics to aniline on Pt(111), Pt3Pb(111), and Pt(111)-HHDMA
This dataset derived results are published in:
Manuscript title: Structure and Reactivity of Supported Hybrid Platinum Nanoparticles for the Flow Hydrogenation of Functionalized Nitroaromatics
Journal: ACS Catal.
In2O3-SEC DOI: doi:10.19061/iochem-bd-1-46
In2O3-SEC
This dataset derived results are published in:
Manuscript title: Semi-hydrogenation of Acetylene on Indium Oxide: Proposed Single Ensemble Catalysis
Journal: Angew. Chem. Int. Ed.
Insertion_of_O2_to_a_PtII-Me_bond DOI: doi:10.19061/iochem-bd-1-77
Insertion_of_O2_to_a_PtII-Me_bond
No other publication derived
Introducing the Catalytic Amination of Silanes via Nitrene Insertion DOI: doi:10.19061/iochem-bd-1-233
This dataset derived results are published in:
Manuscript title: Introducing the Catalytic Amination of Silanes via Nitrene Insertion
Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation DOI: doi:10.19061/iochem-bd-1-210
Ir_Pt_Ru_Ni_nuclearity_hydrodehalogenation
No other publication derived
Keggin & Dawson Decaborate Hybrids DOI: doi:10.19061/iochem-bd-1-217
Keggin & Dawson Decaborate Hybrids
No other publication derived
Lanthanide trimers DOI: doi:10.19061/iochem-bd-1-227
This dataset derived results are published in:
Manuscript title: Unparalleled selectivity and electronic structure of heterometallic [LnLn’Ln] molecules as 3-qubit quantum gates
Journal: Chem. Sci.
DOI: 10.1039/D2SC00436D
Laser-induced nitrogen fixation DOI: doi:10.19061/iochem-bd-1-283
Ammonia
This dataset derived results are published in:
Manuscript title: Laser-induced nitrogen fixation
Journal: Nat. Commun.
Levulinic Acid hydrogenation to Gamma-Valerolatone DOI: doi:10.19061/iochem-bd-1-15
la2gvl
This dataset derived results are published in:
Manuscript title: Interfacial acidity in ligand-modified ruthenium nanoparticles boosts the hydrogenation of levulinic acid to gamma-alerolactone
Journal: Green Chem.
DOI: 10.1039/c6gc02586b
Li-Catalyzed_Hydrosilylation DOI: doi:10.19061/iochem-bd-1-143
Li-Catalyzed_Hydrosilylation
No other publication derived
lignin_depolymerization DOI: doi:10.19061/iochem-bd-1-52
lignin_depolymerization
No other publication derived
Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles DOI: doi:10.19061/iochem-bd-1-90
alkanes
This dataset derived results are published in:
Manuscript title: Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles
Journal: Angew. Chem. Int. Ed.
Mechanistic Insights into the Carbon Dioxide-Cyclohexene Oxide Copolymerization reaction DOI: doi:10.19061/iochem-bd-1-17
Four potential mechanisms were considered for the first propagation cycle of the CHO/CO2 copolymerization
This dataset derived results are published in:
Manuscript title: Mechanistic Insights into the Carbon Dioxide-Cyclohexene Oxide Copolymerization reaction: Is one Metal Center enough?
Journal: ChemSusChem
Mechanistic Studies on the Gold-Catalyzed Direct Arene C-H Bond Functionalization by Carbene Insertion: the Coinage Metal Effect DOI: doi:10.19061/iochem-bd-1-11
Mechanistic Studies on the Gold-Catalyzed Direct Arene C-H Bond Functionalization by Carbene Insertion: the Coinage Metal Effect
This dataset derived results are published in:
Manuscript title: Mechanistic Studies on Gold-Catalyzed Direct Arene C–H Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect
Journal: Organometallics
Mechanistic study of Cu Catalyzed Propargylic Substitution DOI: doi:10.19061/iochem-bd-1-248
This dataset derived results are published in:
Manuscript title: Comprehensive Mechanistic Scenario for the Cu-Mediated Asymmetric Propargylic Sulfonylation Forging Tertiary Carbon Stereocenters
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.3c00188
Mechanistic Study on Limonene Oxide and Carbon Dioxide Copolymerisation
This dataset derived results are published in:
Manuscript title: AlIII-Catalysed Formation of Poly(limonene)carbonate: DFT Analysis of the Origin of Stereoregularity
Journal: Chem. Eur. J.
Mechanistic study on the asymmetric synthesis of the Wieland-Miescher ketone and analogs DOI: doi:10.19061/iochem-bd-1-121
WMK-prolinamide
This dataset derived results are published in:
Manuscript title: Mechanistic study on the asymmetric synthesis of the Wieland-Miescher ketone and analogs
Journal: ChemCatChem
Mechanistic Study on the Photochemical Formation of Hydrogen and Uranyl Peroxide DOI: doi:10.19061/iochem-bd-1-169
This dataset derived results are published in:
Manuscript title: Unveiling a Photoinduced Hydrogen Evolution Reaction Mechanism via the Concerted Formation of Uranyl Peroxide
Journal: Inorg. Chem.
Michael_addition_vs_Diels_Alder DOI: doi:10.19061/iochem-bd-1-28
Michael_addition_vs_Diels_Alder
This dataset derived results are published in:
Manuscript title: Light-Driven Enantioselective Organocatalytic beta-Benzylation of Enals
Journal: Angew. Chem. Int. Ed.
Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database DOI: doi:10.19061/iochem-bd-1-37
Ethylene_glycol_reaction_network
This dataset derived results are published in:
Manuscript title: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
Journal: Nat. Commun.
Mo2O2S2-based_thiosemicarbazones_complexes DOI: doi:10.19061/iochem-bd-1-264
Mo2O2S2-based_thiosemicarbazones_complexes
No other publication derived
Mo72Fe30 Keplerate encapsulating a PMo12 Keggin anion DOI: doi:10.19061/iochem-bd-1-162
Multi-electron reduction investigation
This dataset derived results are published in:
Manuscript title: A Redox-Active Inorganic Crown Ether Based on a Polyoxometalate Capsule
Journal: Chem. Sci.
DOI: 10.1039/D3SC01077E
Molecular basis for the recognition of higher fullerenes into ureidopyrimidinonecyclotriveratrylene self-assembled capsules DOI: doi:10.19061/iochem-bd-1-7
This dataset derived results are published in:
Manuscript title: Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone–Cyclotriveratrylene Self-Assembled Capsules
Journal: Chem. Eur. J.
Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand DOI: doi:10.19061/iochem-bd-1-2
This dataset derived results are published in:
Manuscript title: Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.5b12646
Multiatomic_Pd_catalysts DOI: doi:10.19061/iochem-bd-1-122
Multiatomic_Pd_catalysts
This dataset derived results are published in:
Manuscript title: Atom‐by‐Atom Resolution of Structure‐Function Relations over Low‐Nuclearity Metal Catalysts
Journal: Angew. Chem. Int. Ed.
Multivalent-cation-effect-CO2-H2O-reduction DOI: doi:10.19061/iochem-bd-1-213
Multivalent-cation-effect-CO2-H2O-reduction
This dataset derived results are published in:
Manuscript title: The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.1c10171
N-arylation_Fe_Cu-GCN DOI: doi:10.19061/iochem-bd-1-151
N-arylation_Fe_Cu-GCN
No other publication derived
n1-H2_HiddenDescriptors DOI: doi:10.19061/iochem-bd-1-290
n1-H2_HiddenDescriptors
This dataset derived results are published in:
Manuscript title: A computational search of the ideal metal fragment for monohapto coordination of dihydrogen
Journal: Aust. J. Chem.
DOI: 10.1071/CH23121
N_F_bond_activation DOI: doi:10.19061/iochem-bd-1-119
N_F_bond_activation
No other publication derived
NC_proximity_effects_TEM DOI: doi:10.19061/iochem-bd-1-282
NC_proximity_effects_TEM
No other publication derived
New_Vistas_in_Transmetalation_with_Discrete_AgCF3_Species DOI: doi:10.19061/iochem-bd-1-82
New_Vistas_in_Transmetalation_with_Discrete_AgCF3_Species
This dataset derived results are published in:
Manuscript title: New Vistas in Transmetalation with Discrete “AgCF3” Species: Implications in Pd‐Mediated Trifluoromethylation Reactions
Journal: Chem. Eur. J.
NHC_HiddenDescriptors DOI: doi:10.19061/iochem-bd-1-220
NHC_HiddenDescriptors
This dataset derived results are published in:
Manuscript title: Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App
Journal: Eur. J. Inorg. Chem.
Ni-Photocatalyst_Indoline_Synthesis DOI: doi:10.19061/iochem-bd-1-108
Ni-Photocatalyst_Indoline_Synthesis
No other publication derived
Ni_alkyl_ligands DOI: doi:10.19061/iochem-bd-1-208
Ni_alkyl_ligands
This dataset derived results are published in:
Manuscript title: The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction may be Reversible
Journal: Organometallics
Ni_catalyzed_aryl_borylation_RM DOI: doi:10.19061/iochem-bd-1-35
Ni_catalyzed_aryl_borylation_RM
No other publication derived
NiNx-NiCx-Ni_nanoparticle-CO2r DOI: doi:10.19061/iochem-bd-1-168
NiNx-NiCx-Ni_nanoparticle-CO2r
This dataset derived results are published in:
Manuscript title: Stability and Redispersion of Ni Nanoparticles Supported on N-Doped Carbons for the CO2 Electrochemical Reduction
Journal: ACS Catal.
NO single-site disproportionation on Fe-MOF-5 DOI: doi:10.19061/iochem-bd-1-130
This dataset derived results are published in:
Manuscript title: Computational exploration of NO single-site disproportionation on Fe-MOF-5
Journal: Chem. Mater.
Nucleation Mechanisms and Speciation of Metal Oxide Clusters DOI: doi:10.19061/iochem-bd-1-178
DFT Calculations
This dataset derived results are published in:
Manuscript title: Nucleation Mechanisms and Speciation of Metal Oxide Clusters
Journal: Chem. Sci.
DOI: 10.1039/D0SC03530K
O2activationFe2017 DOI: doi:10.19061/iochem-bd-1-102
O2activationFe2017
No other publication derived
On the Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes. DOI: doi:10.19061/iochem-bd-1-117
Calculations Collection
This dataset derived results are published in:
Manuscript title: On the Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes
Journal: J. Comput. Chem.
On the role of Fe species in NiOOH for oxygen evolution reaction DOI: doi:10.19061/iochem-bd-1-147
On the role of Fe species in NiOOH for oxygen evolution reaction
This dataset derived results are published in:
Manuscript title: On the role of Fe species in NiOOH for oxygen evolution reaction
Journal: ACS Catal.
On_the_Structures_of_Au(I)_Intermediates DOI: doi:10.19061/iochem-bd-1-189
On_the_Structures_of_Au(I)_Intermediates
This dataset derived results are published in:
Manuscript title: On the Structure of Intermediates in Enyne Gold(I)‐Catalyzed Cyclizations: Formation of trans‐Fused Bicyclo[5.1.0]octanes as a Case Study
Oxazolidinone_oxidation_DFT DOI: doi:10.19061/iochem-bd-1-249
Oxazolidinone_oxidation_DFT
This dataset derived results are published in:
Manuscript title: Insights into the Role of Graphitic Carbon Nitride as a Photobase in Proton-Coupled Electron Transfer in (sp3)C‒H Oxygenation of Oxazolidinones
Journal: Angew. Chem. Int. Ed.
Oxidative Carbon-Carbon Bond Cleavage by Vanadium Catalyst DOI: doi:10.19061/iochem-bd-1-53
Efficient Vanadium-Catalyzed Aerobic CC Bond OxidativeCleavage of Vicinal Diols
This dataset derived results are published in:
Manuscript title: Efficient Vanadium-Catalyzed Aerobic CC Bond OxidativeCleavage of Vicinal Diols
Journal: Adv. Synth. Catal.
OxidativeAddition DOI: doi:10.19061/iochem-bd-1-138
OxidativeAddition
This dataset derived results are published in:
Manuscript title: The Diverse Mechanisms for the Oxidative Addition of C-Br bonds to Pd(PR3) and Pd(PR3)2 Complexes
Journal: J. Chem. Soc., Dalton Trans.
DOI: 10.1039/C9DT03155C
Oxygen-vacancies_BiVO4 DOI: doi:10.19061/iochem-bd-1-133
Oxygen-vacancies_BiVO4
No other publication derived
Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-type Behavior DOI: doi:10.19061/iochem-bd-1-85
This dataset derived results are published in:
Manuscript title: Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-type Behavior
Journal: ACS Catal.
palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation DOI: doi:10.19061/iochem-bd-1-57
palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation
No other publication derived
Paper DOI: doi:10.19061/iochem-bd-1-153
Paper
This dataset derived results are published in:
Manuscript title: Synthesis of Trienes by Rhodium-Catalyzed Assembly and Disassembly of Non-Acceptor Cyclopropanes
Journal: ACS Catal.
PBA_alkali_metal_encapsulation DOI: doi:10.19061/iochem-bd-1-212
PBA_alkali_metal_encapsulation
No other publication derived
Pd SAHCs on ECN for Suzuki cross-coupling DOI: doi:10.19061/iochem-bd-1-76
A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling
This dataset derived results are published in:
Manuscript title: A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling
Journal: Nat. Nanotechnol.
Pd_BN_selective_semihydrogenation DOI: doi:10.19061/iochem-bd-1-163
Pd_BN_selective_semihydrogenation
No other publication derived
Pd_hydrodebromination DOI: doi:10.19061/iochem-bd-1-261
Pd_hydrodebromination
No other publication derived
Peroxyformate DOI: doi:10.19061/iochem-bd-1-198
Peroxyformate
This dataset derived results are published in:
Manuscript title: Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights to Understand Solvent Influence
Journal: Chem. Eur. J.
PhIO_IoChem DOI: doi:10.19061/iochem-bd-1-127
PhIO_IoChem
This dataset derived results are published in:
Manuscript title: Enantioselective Synthesis of 3-Heterosubstituted-2-amino-1-olsby Sequential Metal-free Diene Aziridination/Kinetic Resolution
Journal: Chem. Eur. J.
Photoanodes_BiVO4_CoFe-PB DOI: doi:10.19061/iochem-bd-1-50
BiVO4 photoanodes modified with a Co-Fe Prussian Blue catalyst
This dataset derived results are published in:
Manuscript title: Cobalt Hexacyanoferrate on BiVO4 Photoanodes for Robust Water Splitting
Photoanodes_Fe2O3_CoFe-PB DOI: doi:10.19061/iochem-bd-1-51
Photoanodes_Fe2O3_CoFe-PB
No other publication derived
Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch DOI: doi:10.19061/iochem-bd-1-27
Fluorescence and Photochromic Properties in a POM-BSPR_hybrid compound
This dataset derived results are published in:
Manuscript title: Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch
Journal: Angew. Chem. Int. Ed.
Predicting the Aqueous Speciation and Nucleation Mechanisms of Vanadium, Niobium and Tantalum Isopolyanions (IPAs) DOI: doi:10.19061/iochem-bd-1-244
Quantum mechanical calculations
No other publication derived
Propylene DOI: doi:10.19061/iochem-bd-1-175
Intermediates in the CO₂ to propylene reaction network
This dataset derived results are published in:
Manuscript title: Mechanistic Routes toward C3 products in Copper-Catalyzed CO2 Electroreduction
Journal: Catal. Sci. Technol.
DOI: 10.1039/d1cy01423d
Pt_hydrodebromination DOI: doi:10.19061/iochem-bd-1-179
Pt_hydrodebromination
No other publication derived
Pt_vs_Au_single_atoms_@N_doped_graphite DOI: doi:10.19061/iochem-bd-1-131
Carbon supported Au and Pt single atoms as catalysts for acetylene hydrochlorination
This dataset derived results are published in:
Manuscript title: Nanostructuring unlocks high performance of platinum single-atom catalysts for stable vinyl chloride production
Journal: Nature Catalysis
Raman spectra of species observed during the formation of [Mo 132] Keplerates DOI: doi:10.19061/iochem-bd-1-32
Raman
This dataset derived results are published in:
Manuscript title: Direct Observation of the Formation Pathway of [Mo 132] Keplerates
Journal: Inorg. Chem.
Reaction-Induced Metal-Metal Oxide Interactions in Pd In?O?/ZrO? Catalysts Drive Selective and Stable CO? Hydrogenation to Methanol DOI: doi:10.19061/iochem-bd-1-275
This dataset derived results are published in:
Manuscript title: Reaction-Induced Metal-Metal Oxide Interactions in Pd In?O?/ZrO? Catalysts Drive Selective and Stable CO? Hydrogenation to Methanol
Journal: Angew. Chem. Int. Ed.
redCO2 DOI: doi:10.19061/iochem-bd-1-92
Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper
This dataset derived results are published in:
Manuscript title: Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper
Journal: J. Phys. Chem. Lett.
redCO2_Cu-Sn DOI: doi:10.19061/iochem-bd-1-211
redCO2_Cu-Sn
This dataset derived results are published in:
Manuscript title: Determining Structure-Activity Relationships in Oxide Derived Cu-Sn Catalysts During CO2 Electroreduction Using X-Ray Spectroscopy
Journal: Adv. Mater.
redCO2_OD-Cu
redCO2_OD-Cu
This dataset derived results are published in:
Manuscript title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction
Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design DOI: doi:10.19061/iochem-bd-1-80
This dataset derived results are published in:
Manuscript title: Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design
Journal: J. Org. Chem.
Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates: DFT Studies DOI: doi:10.19061/iochem-bd-1-141
This dataset derived results are published in:
Manuscript title: Effect of an Al(III) Complex on the Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates
Journal: Organometallics
Regioselective Catalysis by the {Mo132} nanocapsule DOI: doi:10.19061/iochem-bd-1-54
A computational inspection.
This dataset derived results are published in:
Manuscript title: Regioselective Catalysis by the {Mo132} nanocapsule: A computational inspection.
Journal: Eur. J. Inorg. Chem.
Rh-Carbynoid DOI: doi:10.19061/iochem-bd-1-266
Rh-Carbynoid
This dataset derived results are published in:
Manuscript title: Generating Fischer-type Rh-carbenes with Rh- carbynoids
Journal: J. Am. Chem. Soc.
Rhodium-Catalysed ortho-Alkynylation of Nitroarenes DOI: doi:10.19061/iochem-bd-1-158
This dataset derived results are published in:
Manuscript title: Rhodium-Catalysed ortho-Alkynylation of Nitroarenes
Journal: Chem. Sci.
DOI: 10.1039/D1SC04527J
Ring-closing metathesis DOI: doi:10.19061/iochem-bd-1-253
Ring-closing metathesis for the synthesis of (-)-callyspongiolide
This dataset derived results are published in:
Manuscript title: Origin of the selectivity in the ring-closing metathesis step of the synthesis of (−)-callyspongiolide: Formation of fourteen-versus eight-membered rings
Journal: Tetrahedron
Ru_homocoupling_iochemAccelerated Ru‐Cu trinuclear cooperative C‐H bond functionalization of carbazoles: a kinetic and computational investigation DOI: doi:10.19061/iochem-bd-1-86
This dataset derived results are published in:
Manuscript title: Accelerated Ru‐Cu trinuclear cooperative C‐H bond functionalization of carbazoles: a kinetic and computational investigation
Journal: Chem. Eur. J.
RuO2_C2H4_Oxychlorination DOI: doi:10.19061/iochem-bd-1-38
RuO2_C2H4_Oxychlorination
No other publication derived
Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results DOI: doi:10.19061/iochem-bd-1-105
hidden descriptors in the metal-ligand bond
This dataset derived results are published in:
Manuscript title: Searching for hidden descriptors in the metal-ligand bond through statistical analysis of DFT results
Journal: Inorg. Chem.
Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate DOI: doi:10.19061/iochem-bd-1-190
Seawater_Electrolysis_with_Cobalt_Hexacyanoferrate
No other publication derived
Selective hydrogenolysis of 5-hydroxymethylfurfural to 5 methylfurfural over Au/TiO? DOI: doi:10.19061/iochem-bd-1-276
Biomass
This dataset derived results are published in:
Manuscript title: Selective hydrogenolysis of 5-hydroxymethylfurfural to 5 methylfurfural over Au/TiO?
Journal: Appl. Catal., B
Selective_Ethylene_Dimerization_via_Defective_Ru-MOF_nodes DOI: doi:10.19061/iochem-bd-1-83
Selective_Ethylene_Dimerization_via_Defective_Ru-MOF_nodes
No other publication derived
Shape_control_in_gold_nanoparticles_by_N-containing_ligands DOI: doi:10.19061/iochem-bd-1-49
Shape_control_in_gold_nanoparticles_by_N-containing_ligands
No other publication derived
Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario DOI: doi:10.19061/iochem-bd-1-26
This dataset derived results are published in:
Manuscript title: Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario
Journal: ACS Catal.
Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds DOI: doi:10.19061/iochem-bd-1-75
C3N4 frameworks for Pd stabilization
This dataset derived results are published in:
Manuscript title: Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds
Journal: Natl Sci Rev
DOI: 10.1093/nsr/nwy048
sn2_HiddenDescriptors DOI: doi:10.19061/iochem-bd-1-215
sn2_HiddenDescriptors
This dataset derived results are published in:
Manuscript title: Seeking the Optimal Descriptor for SN2 reactions through Statistical Analysis of Density Functional Theory (DFT) Results
Journal: J. Org. Chem.
Solar2Chem_photoelectrodes DOI: doi:10.19061/iochem-bd-1-234
Solar2Chem_photoelectrodes
No other publication derived
Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001) DOI: doi:10.19061/iochem-bd-1-39
This dataset derived results are published in:
Manuscript title: Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)
Journal: J. Phys. Chem. C
Spin_crossover_assisted_water_oxidation_with_CoFe-PB DOI: doi:10.19061/iochem-bd-1-229
Spin_crossover_assisted_water_oxidation_with_CoFe-PB
No other publication derived
Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals
This dataset derived results are published in:
Manuscript title: Statistical learning predicts the thermochemistry of adsorbed species on transition metals beyond the d-band model
Journal: Nat. Commun.
Stereoselective and Versatile Preparation of Tri- and Tetra- Substituted Allylic Amine Scaffolds under Mild Conditions DOI: doi:10.19061/iochem-bd-1-10
This dataset derived results are published in:
Manuscript title: Stereoselective and Versatile Preparation of Tri- and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditions
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.6b07382
Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides DOI: doi:10.19061/iochem-bd-1-96
This dataset derived results are published in:
Manuscript title: Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides
Journal: Chem. Commun.
DOI: 10.1039/C8CC06379F
Strategic capture of the {Nb7} polyoxometalate DOI: doi:10.19061/iochem-bd-1-125
Computational studies
This dataset derived results are published in:
Manuscript title: Strategic capture of the {Nb7} polyoxometalate
Journal: Chem. Eur. J.
TAMOF_epoxide_ring_opening DOI: doi:10.19061/iochem-bd-1-177
TAMOF_epoxide_ring_opening
No other publication derived
The Acetate Proton Shuttle between Mutually Trans Ligands DOI: doi:10.19061/iochem-bd-1-89
Ru-OAc-Cl-Toluene
This dataset derived results are published in:
Manuscript title: The Acetate Proton Shuttle between Mutually Trans Ligands
Journal: Organometallics
The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction DOI: doi:10.19061/iochem-bd-1-154
The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction
This dataset derived results are published in:
Manuscript title: The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction
Journal: Org. Lett.
The interplay between homogeneous and heterogeneous phases of PdAu catalysts for the oxidation of alcohols DOI: doi:10.19061/iochem-bd-1-6
This dataset derived results are published in:
Manuscript title: The Interplay between Homogeneous and Heterogeneous Phases of PdAu Catalysts for the Oxidation of Alcohols
Journal: ACS Catal.
The non-innocent role of the halide ligand in the copper-catalyzed olefin aziridination reaction DOI: doi:10.19061/iochem-bd-1-255
This dataset derived results are published in:
Manuscript title: The non-innocent role of the halide ligand in the copper-catalyzed olefin aziridination reaction
Journal: ACS Catal.
Theoretical_Circular_Dichroism DOI: doi:10.19061/iochem-bd-1-221
Theoretical_Circular_Dichroism
This dataset derived results are published in:
Manuscript title: Ni-Catalyzed Decarboxylative Silylation of Alkynyl Carbonates: Access to Chiral Allenes via Enantiospecific Conversions
Journal: Org. Lett.
Thermodynamic Stability of Heterodimetallic [LnLn’] Complexes DOI: doi:10.19061/iochem-bd-1-22
DFT study on LnLn' interchange process depending on ionic radii
This dataset derived results are published in:
Manuscript title: Thermodynamic Stability of Heterodimetallic [LnLn’] Complexes: Synthesis and DFT Studies
Triad-ate-type-complexes DOI: doi:10.19061/iochem-bd-1-111
Triad-ate-type-complexes
This dataset derived results are published in:
Manuscript title: Exploring the role of coinage metallates in trifluoromethylation: a combined experimental and theoretical study
Journal: Chem. Eur. J.
Trichloromethylation_of_acylpyridines DOI: doi:10.19061/iochem-bd-1-48
Trichloromethylation_of_acylpyridines
This dataset derived results are published in:
Manuscript title: Computational Characterization of the Mechanism for the Light-Driven Catalytic Trichloromethylation Of Acylpyridines
Journal: Organic & Biomolecular Chemistry
Two Copper-Carbenes from One Diazo Compound DOI: doi:10.19061/iochem-bd-1-202
No other publication derived
Understanding_ball_milling_mechanochemical_processes_ DOI: doi:10.19061/iochem-bd-1-205
Understanding_ball_milling_mechanochemical_processes_
No other publication derived
Unimolecular indole decomposition
Automated mechanism discovery through AutoMeKin
This dataset derived results are published in:
Manuscript title: New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited
Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants DOI: doi:10.19061/iochem-bd-1-201
DFT Calculations
This dataset derived results are published in:
Manuscript title: Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants
Journal: J. Phys. Chem. A
VOSO4_Photocatalysis DOI: doi:10.19061/iochem-bd-1-269
VOSO4_Photocatalysis
This dataset derived results are published in:
Manuscript title: Oxidovanadium(IV) sulfate catalyses light-driven C?N bond fomation
Journal: J. Mol. Catal. A: Chem.
Waitzacuminone DOI: doi:10.19061/iochem-bd-1-148
Waitzacuminone
This dataset derived results are published in:
Manuscript title: Acetylene as a Dicarbene Equivalent via Gold(I) Catalysis: Total Synthesis of Waitziacuminone in One Step
Journal: Angew. Chem. Int. Ed.
Yorimitsu_reaction DOI: doi:10.19061/iochem-bd-1-126
Yorimitsu_reaction
No other publication derived
Discover
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- 429 6-311G(D,P)
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- 232 Ce36O71
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