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.

DOI: 10.1002/anie.202012092

A Domino Process towards Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative Csp3-Csp3 Bond Formation DOI: doi:10.19061/iochem-bd-1-62

No other publication derived

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.

DOI: 10.1002/anie.201504956

AB_NiCoP DOI: doi:10.19061/iochem-bd-1-34

AB_NiCoP

No other publication derived

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.

DOI: 10.1021/acscatal.0c02514

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

Additional_reactions

Additional_reactions

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

DOI: 10.1016/j.chempr.2016.11.006

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

Anderson-POMs DOI: doi:10.19061/iochem-bd-1-136

Anderson-POMs

No other publication derived

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

DOI: 10.1002/cssc.201700415

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.

DOI: 10.1038/s41467-019-11349-9

Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation

Dataset

No other publication derived

Au-NC DOI: doi:10.19061/iochem-bd-1-66

Au-NC

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.

DOI: 10.1002/ange.201805820

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.

DOI: 10.1021/acscatal.7b00355

Automation_Transfer

Automation_Transfer

No other publication derived

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.

DOI: 10.1021/acscatal.2c00925

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

DOI: 10.1021/acs.jpca.7b11580

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.

DOI: 10.1002/anie.202007350

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.

DOI: 10.1002/ange.201705664

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

DOI: 10.1038/s41929-021-00655-5

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

DOI: 10.1038/s41929-021-00655-5

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

Cavitands DOI: doi:10.19061/iochem-bd-1-196

Cavitands

No other publication derived

CeO2(100)

CeO2(100)

No other publication derived

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

DOI: 10.1021/acs.jpcc.2c03710

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.

DOI: 10.1002/anie.202112640

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

DOI: 10.1038/s41524-022-00852-1

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.

DOI: 10.1021/acscatal.0c00679

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.

DOI: 10.1021/acscatal.0c00679

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.

DOI: 10.1002/adma.202208299

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.

DOI: 10.1021/acscatal.1c01478

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.

DOI: 10.1016/j.jcat.2018.03.014

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.

DOI: 10.1021/acs.jpclett.0c02409

Cobalt_Mechanism DOI: doi:10.19061/iochem-bd-1-226

Cobalt_Mechanism

No other publication derived

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.

DOI: 10.1002/anie.202308647

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

DOI: 10.1016/j.apcatb.2023.122790

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.

DOI: 10.1021/acssuschemeng.8b02933

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

DOI: 10.1021/acs.jpclett.8b00536

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.

DOI: 10.1002/chem.201800627

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

DOI: 10.1038/s41929-018-0071-z

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.

DOI: 10.1007/s00214-017-2097-8

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.

DOI: 10.1021/acscatal.8b00257

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.

Covestro DOI: doi:10.19061/iochem-bd-1-135

Covestro

No other publication derived

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.

DOI: 10.1002/adsc.202300252

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

Cu_SM DOI: doi:10.19061/iochem-bd-1-256

Cu_SM

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

DOI: 10.1016/j.xcrp.2023.101294

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

DOI: 10.1021/acs.jpcc.8b06880

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.

DOI: 10.1021/acs.inorgchem.6b02200

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.

DOI: 10.1038/s41565-022-01105-4

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.

DOI: 10.1038/s41565-022-01105-4

descriptors/neutral_molecules

descriptors/neutral_molecules

No other publication derived

descriptors/radical_molecules

descriptors/radical_molecules

No other publication derived

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

DOI: 10.1002/cctc.201801271

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

DOI: 10.1021/jacsau.3c00159

Diastereodivergent_Enantioselective_8+2_Annulation DOI: doi:10.19061/iochem-bd-1-116

Diastereodivergent_Enantioselective_8+2_Annulation

No other publication derived

Disorder

Disorder

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.

DOI: 10.1021/acscentsci.5b00349

doped hematite

doped_hematite

No other publication derived

eCO2rr-CoTPP-MWCNT DOI: doi:10.19061/iochem-bd-1-209

eCO2rr-CoTPP-MWCNT

No other publication derived

eFTS-nickel DOI: doi:10.19061/iochem-bd-1-200

eFTS-nickel

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.

DOI: 10.1002/anie.202008289

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

DOI: 10.1002/cctc.201601134

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.

DOI: 10.1002/chem.201605981

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.

DOI: 10.1021/acs.inorgchem.2c00037

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.

DOI: 10.1021/acscatal.8b00856

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.

DOI: 10.1002/chem.201705670

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.

DOI: 10.1002/chem.202003201

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

DOI: 10.1002/cctc.201801430R2

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

Favourable_Martin DOI: doi:10.19061/iochem-bd-1-129

Favourable_Martin

No other publication derived

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

DOI: 10.1021/acs.jpca.6b10763

Fe_CO_nuclearity DOI: doi:10.19061/iochem-bd-1-197

Fe_CO_nuclearity

No other publication derived

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

DOI: 10.1002/aenm.202103707

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

DOI: 10.1002/cssc.201600755

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

DOI: 10.1038/s43588-023-00437-y

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

DOI: 10.1021/acsorginorgau.3c00028

Group6_Calculations

Group6_Calculations

No other publication derived

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(PMe_nPh_(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(PMe_nPh_(3-n))₄]

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201702331

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

Hosoya_Reaction DOI: doi:10.19061/iochem-bd-1-134

Hosoya_Reaction

No other publication derived

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.

DOI: 10.1038/s41467-018-08208-4

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.

DOI: 10.1021/acscatal.5b00885

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.

DOI: 10.1002/anie.201704999

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

ITN_workshop

ITN_workshop

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.

DOI: 10.1038/s41467-023-41441-0

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

M-N4-C_systems_ DOI: doi:10.19061/iochem-bd-1-115

M-N4-C_systems_

No other publication derived

Master Thesis

Computational Modelling of Uranyl complexes reactivity

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.

DOI: 10.1002/anie.201807448

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

DOI: 10.1002/cssc.20160152

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

DOI: 10.1021/acs.organomet.6b00604

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.

DOI: 10.1002/chem.201406334

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

DOI: 10.1002/cctc.201900543R1

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.

DOI: 10.1021/acs.inorgchem.0c00757

Metadynamics DOI: doi:10.19061/iochem-bd-1-139

Metadynamics

No other publication derived

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.

DOI: 10.1002/anie.201612159

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.

DOI: 10.1038/s41467-018-02884-y

Mn_SAC_N2O DOI: doi:10.19061/iochem-bd-1-262

Mn_SAC_N2O

No other publication derived

Mo(I)_hydrogen_generation

Mo(I)_hydrogen_generation

No other publication derived

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.

DOI: 10.1002/chem.201601690

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

MT-to-WO_Cu-cat DOI: doi:10.19061/iochem-bd-1-112

MT-to-WO_Cu-cat

No other publication derived

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.

DOI: 10.1002/ange.201902136

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.

DOI: 10.1002/chem.201802586

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.

DOI: 10.1002/ejic.202100932

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

DOI: 10.1021/acs.organomet.1c00280

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.

DOI: 10.1021/acscatal.0c01909

NiO

NiO

No other publication derived

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.

DOI: 10.1021/acs.chemmater.9b02910

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

O2_insert DOI: doi:10.19061/iochem-bd-1-206

O2_insert

No other publication derived

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.

DOI: 10.1021/acscatal.0c00304

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

DOI: 10.1002/chem.202004237

Organic batteries

Organic_batteries

No other publication derived

out

out

No other publication derived

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.

DOI: 10.1002/anie.202301815

Oxidative Carbon-Carbon Bond Cleavage by Vanadium Catalyst DOI: doi:10.19061/iochem-bd-1-53

Efficient Vanadium-Catalyzed Aerobic CC Bond OxidativeCleavage of Vicinal Diols

This dataset derived results are published in:

Manuscript title: Efficient Vanadium-Catalyzed Aerobic CC Bond OxidativeCleavage of Vicinal Diols

Journal: Adv. Synth. Catal.

DOI: https://doi.org/10.1002/adsc.201800050

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.

DOI: 10.1021/acscatal.8b01540

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.

DOI: 10.1021/acscatal.0c00006

PBA_alkali_metal_encapsulation DOI: doi:10.19061/iochem-bd-1-212

PBA_alkali_metal_encapsulation

No other publication derived

PbAu DOI: doi:10.19061/iochem-bd-1-167

PbAu

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.

DOI: 10.1038/s41565-018-0167-2

Pd-P DOI: doi:10.19061/iochem-bd-1-70

Pd-P

No other publication derived

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.

DOI: 10.1002/chem.202100755

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.

DOI: 10.1002/chem.201902734

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

DOI: 10.1021/acsami.7b09449

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

PrLn DOI: doi:10.19061/iochem-bd-1-64

PrLn

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@graphene(F, OH, H, CN)

Pt@graphene(F, OH, H, CN)

No other publication derived

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

DOI: 10.1038/s41929-020-0431-3

Pure_metals

Pure_metals

No other publication derived

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.

DOI: 10.1021/acs.inorgchem.5b02570

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.

DOI: 10.1002/anie.202306563

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.

DOI: 10.1021/acs.jpclett.8b03212

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.

DOI: 10.1002/aenm.202103328

redCO2_OD-Cu DOI: doi:10.19061/iochem-bd-1-165

redCO2_OD-Cu

No other publication derived

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

DOI: 10.1021/acsenergylett.0c01777

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.

DOI: 10.1021/acs.joc.8b00860

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.

DOI: 10.1002/ejic.201800155

RF_COOH DOI: doi:10.19061/iochem-bd-1-216

RF_COOH

No other publication derived

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

DOI: 10.1016/j.tet.2022.133016

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.

DOI: 10.1002/chem.201802886

RuO2_C2H4_Oxychlorination DOI: doi:10.19061/iochem-bd-1-38

RuO2_C2H4_Oxychlorination

No other publication derived

SA_Pt/CeO2

Dynamic charge and oxidation state

No other publication derived

SCN-Fetpena DOI: doi:10.19061/iochem-bd-1-184

SCN-Fetpena

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

DOI: 10.1016/j.apcatb.2023.122893

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.

DOI: 10.1021/acscatal.6b03253

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

DOI: 10.1021/acs.jpcc.7b05545

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

spinel DOI: doi:10.19061/iochem-bd-1-173

spinel

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.

DOI: 10.1038/s41467-019-12709-1

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

STM_Au_CoO DOI: doi:10.19061/iochem-bd-1-218

STM_Au_CoO

No other publication derived

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.

DOI: 10.1002/chem.201902770

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

DOI: 10.1021/acs.organomet.8b00417

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.

DOI: 10.1021/acs.orglett.0c00367

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.

DOI: 10.1021/acscatal.6b00832

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.

DOI: 10.1021/acs.orglett.1c04086

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

DOI: 10.1002/chem.201700095

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.

DOI: 10.1002/chem.201900496

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

Truxene-FPy DOI: doi:10.19061/iochem-bd-1-113

Truxene-FPy

No other publication derived

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

DOI: 10.1021/acsphyschemau.1c00051

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

DOI: 10.1021/acs.jpca.1c03292

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.

DOI: 10.1002/ange.201915895

Yorimitsu_reaction DOI: doi:10.19061/iochem-bd-1-126

Yorimitsu_reaction

No other publication derived