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Collections in this community
3-layer input for IP calculation of A-T base pair DOI: doi:10.19061/iochem-bd-6-25
zip file for 3-layer input for IP calculation of A-T base pair
No other publication derived
active_inactive_molecularOER DOI: doi:10.19061/iochem-bd-6-38
active_inactive_molecularOER
No other publication derived
Allylidene-5(4H)-oxazolones DOI: doi:10.19061/iochem-bd-6-227
Allylidene-5(4H)-oxazolones
No other publication derived
Ammonia_Borane_Dehydrogenation DOI: doi:10.19061/iochem-bd-6-40
Ammonia_Borane_Dehydrogenation
This dataset derived results are published in:
Manuscript title: Cobalt-Catalyzed Ammonia Borane Dehydrogenation: Mechanistic Insight and Isolation of a Cobalt Hydride-Amidoborane Complex
Journal: Organometallics
ausr DOI: doi:10.19061/iochem-bd-6-212
ausr
This dataset derived results are published in:
Manuscript title: Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters
Journal: J. Phys. Chem. A
Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S DOI: doi:10.19061/iochem-bd-6-74
This dataset derived results are published in:
Manuscript title: Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S
Journal: Int. J. Quantum Chem
Benzylpyridinium_Thermometer_Ion_Fragmentation DOI: doi:10.19061/iochem-bd-6-88
Benzylpyridinium_Thermometer_Ion_Fragmentation
No other publication derived
beta_H_elimination_NHC_vs_CAAC
beta_H_elimination_NHC_vs_CAAC
This dataset derived results are published in:
Manuscript title: The Janus face of high trans-effect carbenes in olefin metathesis: Gateway to both productivity and decomposition.
Journal: Chem. Sci.
DOI: 10.1039/D2SC00855F
Binary_Cu-based_catalyst DOI: doi:10.19061/iochem-bd-6-158
Binary_Cu-based_catalyst
No other publication derived
BMC DOI: doi:10.19061/iochem-bd-6-79
BMC
This dataset derived results are published in:
Manuscript title: Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium?Carbene Catalysts
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.1c04424
CaB6 and YbB6 hexaborides (CASSCF/MRCI) DOI: doi:10.19061/iochem-bd-6-146
CaB6 and YbB6 hexaborides (CASSCF/MRCI)
This dataset derived results are published in:
Manuscript title: Quantum chemical insights into hexaboride electronic structures: correlations within the boron p-orbital subsystem
Carbonazidate_Initiated_Cascade_Reactions
Carbonazidate_Initiated_Cascade_Reactions
No other publication derived
CeO2_-_C2H4_oxychlorination DOI: doi:10.19061/iochem-bd-6-5
CeO2_-_C2H4_oxychlorination
This dataset derived results are published in:
Manuscript title: Mechanism of ethylene oxychlorination on ceria
Journal: ACS Catal.
ceria_reduction_many-electron_correlation DOI: doi:10.19061/iochem-bd-6-86
ceria_reduction_many-electron_correlation
No other publication derived
Cerium,Praseodymium,Neodymium DOI: doi:10.19061/iochem-bd-6-19
Cerium,Praseodymium,Neodymium
This dataset derived results are published in:
Manuscript title: Chemical evidence of the stability of praseodymium(V) in gas-phase oxide nitrate complexes
Journal: Chem. Commun.
DOI: 10.1039/C9CC08006F
CHE233_Sym_Examples DOI: doi:10.19061/iochem-bd-6-184
CHE233_Sym_Examples
No other publication derived
Chiroptically_active_1D_ultrathin_AuAg_nanostructures DOI: doi:10.19061/iochem-bd-6-114
Chiroptically_active_1D_ultrathin_AuAg_nanostructures
No other publication derived
Cl_effect_on_FUR_selectivity DOI: doi:10.19061/iochem-bd-6-129
Cl_effect_on_FUR_selectivity
No other publication derived
cleistantha-8,12-diene
cleistantha-8,12-diene
This dataset derived results are published in:
Manuscript title: Deceptive Complexity in Formation of Cleistantha-8,12-diene
Journal: Org. Lett.
CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes DOI: doi:10.19061/iochem-bd-6-21
Uranium_(VI)_CO2_activation
This dataset derived results are published in:
Manuscript title: CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes
Journal: Chem. Commun.
DOI: 10.1039/C9CC07411B
CO2@ZrO2___CO2@Ca-ZrO2 DOI: doi:10.19061/iochem-bd-6-77
CO2@ZrO2___CO2@Ca-ZrO2
No other publication derived
CO2RR_using_imidazolium_modified_ZnSe_QDs DOI: doi:10.19061/iochem-bd-6-36
CO2RR_using_imidazolium_modified_ZnSe_QDs
This dataset derived results are published in:
Manuscript title: Imidazolium-modification enhances photocatalytic CO2 reduction on ZnSe quantum dots
DOI: 10.1039/D1SC01310F
CO_Au_CeO2 DOI: doi:10.19061/iochem-bd-6-138
CO_Au_CeO2
This dataset derived results are published in:
Manuscript title: Metal?Support Interaction and Charge Distribution in Ceria-Supported Au Particles Exposed to CO
Journal: Chem. Mater.
Co_CH_functionalization DOI: doi:10.19061/iochem-bd-6-161
Co_CH_functionalization
No other publication derived
Cu/Pd-cocatalyzed four-component borocarbonylation DOI: doi:10.19061/iochem-bd-6-188
b3d3-calculations
No other publication derived
cubanes DOI: doi:10.19061/iochem-bd-6-153
cubanes
This dataset derived results are published in:
Manuscript title: Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh)
Journal: ACS Catal.
Dataset ? Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction DOI: doi:10.19061/iochem-bd-6-18
This dataset derived results are published in:
Manuscript title: Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction
DFT_calculations
DFT_calculations
This dataset derived results are published in:
Manuscript title: DFT computational insight into Pd(0)-catalyzed oxidative cross-coupling of 1,2-allenyl ketones and aryl boronic acids: Pd(ii)-carbenoid intermediate versus ?-allyl-Pd(ii) intermediate
Journal: Catal. Sci. Technol.
DOI: 10.1039/d2cy01506d
DFT_data
DFT_data
This dataset derived results are published in:
Manuscript title: A unifying mechanism for cation effect modulating C1 and C2 productions from CO2 electroreduction
Journal: Nat. Commun.
Dioxomolybdenum_catalyzed_nitrobenzyl_to_aniline_mechanism DOI: doi:10.19061/iochem-bd-6-198
Dioxomolybdenum_catalyzed_nitrobenzyl_to_aniline_mechanism
No other publication derived
dithiols_project DOI: doi:10.19061/iochem-bd-6-131
dithiols_project
This dataset derived results are published in:
Manuscript title: Tuning the local chemical environment of ZnSe quantum dots with dithiols towards photocatalytic CO2 reduction
Journal: Chemical Science Chem. Sci.
DOI: 10.1039/D2SC00890D
Drover_OA_Paper
Drover_OA_Paper
This dataset derived results are published in:
Manuscript title: Lewis Acid-Promoted Oxidative Addition at a [Ni0(diphosphine)2] Complex: The Critical Role of a Secondary Coordination Sphere
Journal: Chem. Eur. J.
EaOC_EeOC DOI: doi:10.19061/iochem-bd-6-16
EaOC_EeOC
This dataset derived results are published in:
Manuscript title: Mechanistic origin of the diverging selectivity patterns in catalyzed ethane and ethene oxychlorination
Journal: J. Catal.
Electrification_of_a_Milstein-type_Catalyst DOI: doi:10.19061/iochem-bd-6-117
Electrification_of_a_Milstein-type_Catalyst
This dataset derived results are published in:
Manuscript title: Electrification of a Milstein-type Catalyst for Alcohol Reformation
Journal: Chem. Sci.
DOI: 10.1039/D2SC04533H
Electro_CNRR DOI: doi:10.19061/iochem-bd-6-78
Electro_CNRR
This dataset derived results are published in:
Manuscript title: A computational study of the electrochemical cyanide reduction for ambient ammonia production on a nickel cathode†
Journal: Catal. Sci. Technol.
DOI: 10.1039/D1CY00820J
Ethane_oxyhalogenation_on_FePO4 DOI: doi:10.19061/iochem-bd-6-11
Ethane_oxyhalogenation_on_FePO4
This dataset derived results are published in:
Manuscript title: Halogen-Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins
Journal: Angew. Chem. Int. Ed.
Fe_III_Ligand_Tuning DOI: doi:10.19061/iochem-bd-6-197
Fe_III_Ligand_Tuning
No other publication derived
FeMes-agostic DOI: doi:10.19061/iochem-bd-6-132
FeMes-agostic
This dataset derived results are published in:
Manuscript title: γ-Agostic interactions in (MesCCC)Fe–Mes(L) complexes
Journal: Chem. Commun.
DOI: 10.1039/D2CC03260K
Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction DOI: doi:10.19061/iochem-bd-6-80
POMS_upload
No other publication derived
Gold-scrambling-CCvsCI DOI: doi:10.19061/iochem-bd-6-193
Gold-scrambling-CCvsCI
This dataset derived results are published in:
Manuscript title: Intimate Relationship between C‒I Reductive Elimination, Aryl Scrambling and Isomerization Processes in Au(III) Complexes
Journal: Chem. Commun.
DOI: 10.1039/D2CC06415D
H_Diffusion_in_nickel_oxy_hydroxide
H_Diffusion_in_nickel_oxy_hydroxide
No other publication derived
HF@C60_and_(HF)2@C60 DOI: doi:10.19061/iochem-bd-6-181
HF@C60_and_(HF)2@C60
No other publication derived
High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis DOI: doi:10.19061/iochem-bd-6-81
No other publication derived
Higher-Order-2TT_Testset DOI: doi:10.19061/iochem-bd-6-119
Higher-Order-2TT_Testset
This dataset derived results are published in:
Manuscript title: Improved First-Principles Model of Differential Mobility using Higher-Order Two-Temperature Theory
Journal: J. Am. Soc. Mass. Spectrom.
Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a DOI: doi:10.19061/iochem-bd-6-17
Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a
This dataset derived results are published in:
Manuscript title: Highly selective hydrogenation of amides catalysed by a molybdenum pincer complex: scope and mechanism
Journal: Chem. Sci.
DOI: 10.1039/c9sc03453f
Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol DOI: doi:10.19061/iochem-bd-6-66
Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol
This dataset derived results are published in:
Manuscript title: Homogeneous Reforming of Aqueous Ethylene Glycol to Glycolic Acid and Pure Hydrogen Catalyzed by Pincer‐Ruthenium Complexes Capable of Metal‐Ligand Cooperation
indole_cyclopeptide DOI: doi:10.19061/iochem-bd-6-72
indole_cyclopeptide
No other publication derived
Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs DOI: doi:10.19061/iochem-bd-6-20
Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs
This dataset derived results are published in:
Manuscript title: Effect of chiral ligand concentration and binding mode on chiroptical activity of CdSe/CdS quantum dots
input_files_for_3_layer_IP DOI: doi:10.19061/iochem-bd-6-31
input_files_for_3_layer_IP
No other publication derived
Ipso_C-C_bond_functionalisation DOI: doi:10.19061/iochem-bd-6-143
Ipso_C-C_bond_functionalisation
No other publication derived
Ketoreduction_in_the_actACP_actKR_complex DOI: doi:10.19061/iochem-bd-6-101
Ketoreduction_in_the_actACP_actKR_complex
This dataset derived results are published in:
Manuscript title: Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail
Merging_Electronics_with_Reactivity DOI: doi:10.19061/iochem-bd-6-139
Merging_Electronics_with_Reactivity
No other publication derived
Metallo-Organic_Electride_Li4EPc DOI: doi:10.19061/iochem-bd-6-107
Metallo-Organic_Electride_Li4EPc
No other publication derived
ML_to_GVL_on_UiO66 DOI: doi:10.19061/iochem-bd-6-116
ML_to_GVL_on_UiO66
No other publication derived
Mo3S4_benchmark_2020 DOI: doi:10.19061/iochem-bd-6-34
Mo3S4_benchmark_2020
No other publication derived
Na_mediated_ferration DOI: doi:10.19061/iochem-bd-6-91
Na_mediated_ferration
This dataset derived results are published in:
Manuscript title: Facilitating Ferration of Aromatic Substrates Through Intramolecular Sodium Mediation
Neo-functionalized_quinoa_2,3-oxidosqualene_cyclases DOI: doi:10.19061/iochem-bd-6-195
Neo-functionalized_quinoa_2,3-oxidosqualene_cyclases
No other publication derived
Nickel_Pyridine DOI: doi:10.19061/iochem-bd-6-112
Nickel_Pyridine
This dataset derived results are published in:
Manuscript title: Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles
Journal: Chemical Science Chem. Sci.
DOI: 10.1039/D1SC04582B
Nitrite_reduction DOI: doi:10.19061/iochem-bd-6-97
Nitrite_reduction
This dataset derived results are published in:
Manuscript title: Secondary Coordination Sphere Influences the Formation of Fe(III)‑O or Fe(III)-OH in Nitrite Reduction: A Synthetic and Computational Study
Journal: Inorg. Chem.
Nitrobenzyl_to_aniline_reduction_mechanism DOI: doi:10.19061/iochem-bd-6-204
Nitrobenzyl_to_aniline_reduction_mechanism
No other publication derived
On_Stereocontrol_in_Enantioselective_alpha-Chlorinations DOI: doi:10.19061/iochem-bd-6-83
On_Stereocontrol_in_Enantioselective_alpha-Chlorinations
No other publication derived
Organo-Zirconium_alkane_hydrogenolysis
Organo-Zirconium_alkane_hydrogenolysis
No other publication derived
Oxo-carbonate_aminolysis DOI: doi:10.19061/iochem-bd-6-133
Oxo-carbonate_aminolysis
No other publication derived
Palladium catalyzed stereospecific arylation of biocatalytically de-rived cyclic 1,3-dienes: Chirality transfer via a Heck-type mechanism. Supporting information. DOI: doi:10.19061/iochem-bd-6-23
Heck_project
No other publication derived
pKa_of_dihydrogen_complexes DOI: doi:10.19061/iochem-bd-6-95
pKa_of_dihydrogen_complexes
This dataset derived results are published in:
Manuscript title: How acid can become a dihydrogen complex in water? A DFT study
Journal: J. Organomet. Chem.
Protein_redesign_for_light_harvesting DOI: doi:10.19061/iochem-bd-1-240
Protein_redesign_for_light_harvesting
This dataset derived results are published in:
Manuscript title: Engineering Excitonically-Coupled Dimers in an Artificial Protein for Light Harvesting via Computational Modelling
Journal: Protein Sci.
DOI: 10.1002/pro.4579
protonated_adenine_fragmentation
protonated_adenine_fragmentation
This dataset derived results are published in:
Manuscript title: UVPD spectroscopy of differential mobility-selected prototropic isomers of protonated adenine
Journal: PCCP
DOI: 10.1039/D1CP02688G
Pt-single-atom-POMs DOI: doi:10.19061/iochem-bd-6-76
Pt-single-atom-POMs
No other publication derived
PtOx_ceria_PtOx_FS DOI: doi:10.19061/iochem-bd-6-145
PtOx_ceria_PtOx_FS
This dataset derived results are published in:
Manuscript title: Stability of oxidized states of freestanding and ceria-supported PtOx particles
Journal: J. Chem. Phys.
DOI: 10.1063/5.0099927
pyrone_5+2_cycloaddition DOI: doi:10.19061/iochem-bd-6-187
pyrone_5+2_cycloaddition
No other publication derived
Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat DOI: doi:10.19061/iochem-bd-6-14
Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat
This dataset derived results are published in:
Manuscript title: Rational selection of co-catalysts for the deaminative hydrogenation of amides
Journal: Chem. Sci.
DOI: 10.1039/c9sc03812d
Rh_lactonization_PTSB DOI: doi:10.19061/iochem-bd-6-151
Rh_lactonization_PTSB
This dataset derived results are published in:
Manuscript title: C ? H Insertion in Dirhodium Tetracarboxylate-Catalyzed Reactions despite Dynamical Tendencies toward Fragmentation: Implications for Reaction Efficiency and Catalyst Design
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.2c07681
Rh_solvent DOI: doi:10.19061/iochem-bd-6-111
Rh_solvent
This dataset derived results are published in:
Manuscript title: Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C?H Insertion Reactions: A Computational Study
Journal: Organometallics
Rh_Stay_or_Go DOI: doi:10.19061/iochem-bd-6-68
Rh_Stay_or_Go
This dataset derived results are published in:
Manuscript title: Metal Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends
Journal: ACS Catal.
Ricardo_Garcia
Ricardo_Garcia
This dataset derived results are published in:
Manuscript title: Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt(111) terrace sites
Ru_Keppler_versus_NAMI DOI: doi:10.19061/iochem-bd-6-171
Ru_Keppler_versus_NAMI
No other publication derived
Shape control in concave metal nanoparticles by etching
The Pt surfaces with different HCl coverage.
This dataset derived results are published in:
Manuscript title: Shape control in concave metal nanoparticles by etching
Journal: Nanoscale
DOI: 10.1039/c7nr03889e
sifsix-3-zn DOI: doi:10.19061/iochem-bd-6-180
sifsix-3-zn
This dataset derived results are published in:
Manuscript title: Early-Stage Formation of the SIFSIX-3-Zn Metal–Organic Framework: An Automated Computational Study
Journal: Inorg. Chem.
stereochem_Rh_carbenes DOI: doi:10.19061/iochem-bd-6-94
stereochem_Rh_carbenes
This dataset derived results are published in:
Manuscript title: Divergent Stereochemical Outcomes in the Insertion of Donor/Donor Carbenes into the C?H Bonds of Stereogenic Centers
Stereodivergent_Zweifel_Olefination DOI: doi:10.19061/iochem-bd-6-172
Stereodivergent_Zweifel_Olefination
No other publication derived
Stereoselectivity_in_actKR_variants
Stereoselectivity_in_actKR_variants
This dataset derived results are published in:
Manuscript title: Unpicking the cause of stereoselectivity in actinorhodin ketoreductase variants with atomistic simulations
Journal: ACS Catal.
Stille_PdSn DOI: doi:10.19061/iochem-bd-6-102
Stille_PdSn
This dataset derived results are published in:
Manuscript title: The Problematic ArFAlkynyl Coupling with Fluorinated Aryls. From Partial Success with Alkynyl Stannanes to Efficient Solutions, via Mechanistic Understanding of the Hidden Complexity
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.2c10842
Strategic_Surrogate_ DOI: doi:10.19061/iochem-bd-6-134
Strategic_Surrogate_
No other publication derived
Styrene_Aziridination_with_Copper_Catalysts DOI: doi:10.19061/iochem-bd-6-84
Styrene_Aziridination_with_Copper_Catalysts
No other publication derived
Substituted Ferrocenes
Substituted Ferrocenes
This dataset derived results are published in:
Manuscript title: Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes
Journal: Int. J. Quantum Chem
DOI: 10.1002/qua.26456
Tellurium_C-F_Formal_Reductive_Elimination
Tellurium_C-F_Formal_Reductive_Elimination
No other publication derived
The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides
No other publication derived
Through_Bond_azabicyclononanes DOI: doi:10.19061/iochem-bd-6-120
Through_Bond_azabicyclononanes
This dataset derived results are published in:
Manuscript title: The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes
Journal: J. Org. Chem.
triplet_energies_nitrogen_radical_precursors DOI: doi:10.19061/iochem-bd-6-177
triplet_energies_nitrogen_radical_precursors
This dataset derived results are published in:
Manuscript title: Energy Transfer-Enabled Unsymmetrical Diamination Using Bifunctional Nitrogen-Radical Precursors
Journal: Nature Catalysis
Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential
Calculations associated with the manuscript.
This dataset derived results are published in:
Manuscript title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential
Journal: Nat. Commun.
unknown_Fungicides DOI: doi:10.19061/iochem-bd-6-216
unknown_Fungicides
No other publication derived
zipped_input_3_layer_IP DOI: doi:10.19061/iochem-bd-6-32
zipped_input_3_layer_IP
No other publication derived
Discover
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