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10_herbicides DOI: 10.19061/iochem-bd-6-237
No other publication derived
12_herbicides DOI: 10.19061/iochem-bd-6-218
No other publication derived
13_herbicides DOI: 10.19061/iochem-bd-6-219
No other publication derived
14_herbicides
No other publication derived
15_herbicides DOI: 10.19061/iochem-bd-6-199
No other publication derived
18_herbicides DOI: 10.19061/iochem-bd-6-244
No other publication derived
19_herbicides DOI: 10.19061/iochem-bd-6-248
No other publication derived
1a DOI: 10.19061/iochem-bd-6-44
No other publication derived
22_herbicides DOI: 10.19061/iochem-bd-6-238
No other publication derived
23_herbicides DOI: 10.19061/iochem-bd-6-249
No other publication derived
24_herbicides DOI: 10.19061/iochem-bd-6-250
No other publication derived
27_herbicides
No other publication derived
28_herbicides DOI: 10.19061/iochem-bd-6-245
No other publication derived
29_herbicides
No other publication derived
2a DOI: 10.19061/iochem-bd-6-45
No other publication derived
2_herbicides DOI: 10.19061/iochem-bd-6-179
No other publication derived
30_herbicides DOI: 10.19061/iochem-bd-6-201
No other publication derived
31_herbicides DOI: 10.19061/iochem-bd-6-246
No other publication derived
32_herbicides DOI: 10.19061/iochem-bd-6-239
No other publication derived
33_herbicides DOI: 10.19061/iochem-bd-6-240
No other publication derived
34_herbicides DOI: 10.19061/iochem-bd-6-241
No other publication derived
3_herbicides DOI: 10.19061/iochem-bd-6-221
No other publication derived
3-layer input for IP calculation of A-T base pair DOI: 10.19061/iochem-bd-6-25
No other publication derived
3_layer_IP DOI: 10.19061/iochem-bd-6-30
No other publication derived
3-layer_QMMM_input DOI: 10.19061/iochem-bd-6-24
No other publication derived
4a DOI: 10.19061/iochem-bd-6-50
No other publication derived
4_herbicides DOI: 10.19061/iochem-bd-6-175
No other publication derived
5a DOI: 10.19061/iochem-bd-6-49
No other publication derived
5_herbicides DOI: 10.19061/iochem-bd-6-178
No other publication derived
5_herbicides_triazines
No other publication derived
6a DOI: 10.19061/iochem-bd-6-47
No other publication derived
6_herbicides DOI: 10.19061/iochem-bd-6-236
No other publication derived
7a DOI: 10.19061/iochem-bd-6-63
No other publication derived
7a_ DOI: 10.19061/iochem-bd-6-62
No other publication derived
8a DOI: 10.19061/iochem-bd-6-59
No other publication derived
8a_ DOI: 10.19061/iochem-bd-6-58
No other publication derived
9_herbicides
No other publication derived
A5_Fungicide DOI: 10.19061/iochem-bd-6-217
No other publication derived
AB1-Hard_and_soft_electrons_and_holes DOI: 10.19061/iochem-bd-6-328
This dataset derived results are published in:
Manuscript title: Hard and Soft Electrons and Holes
Abe_cycloaddition DOI: 10.19061/iochem-bd-6-267
No other publication derived
adsorbed-co218-cu
adsorbed CO2 on Copper
This dataset derived results are published in:
Manuscript title: Probing the Mechanism of Cation Enhanced CO2 Reduction in Acidic Media: Water Structure Determining the Hydrogenation Kinetics
adsorbed_CO2_on_Cu
This dataset derived results are published in:
Manuscript title: Probing the Mechanism of Cation Enhanced CO2 Reduction in Acidic Media: Water Structure Determining the Hydrogenation Kinetics
A_Fungicide DOI: 10.19061/iochem-bd-6-173
No other publication derived
AgCu
No other publication derived
AIMD_on_2Pd-CeO2 DOI: 10.19061/iochem-bd-6-300
It is published with en error, which can not be cancelled. Please go to https://iochem-bd.bsc.es/browse/review-collection/100/313016/3bd091c29b264be87a3b6c2f
No other publication derived
aimel-db
No other publication derived
Alcohol_Oxidation DOI: 10.19061/iochem-bd-6-144
No other publication derived
Alizarin DOI: 10.19061/iochem-bd-6-231
No other publication derived
alkene_isomerisation DOI: 10.19061/iochem-bd-6-348
No other publication derived
Allylidene-5(4H)-oxazolones DOI: 10.19061/iochem-bd-6-227
No other publication derived
Altemicidin_3_+_2 DOI: 10.19061/iochem-bd-6-279
No other publication derived
Amide_5+2 DOI: 10.19061/iochem-bd-6-275
No other publication derived
Ammonia_Borane_Dehydrogenation DOI: 10.19061/iochem-bd-6-40
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
Amorphous_organic_cage_forming_self-standing_membranes DOI: 10.19061/iochem-bd-6-214
This dataset derived results are published in:
Manuscript title: Gas permeation through mechanically resistant self-standing membranes of a neat amorphous organic cage
Journal: Chem. Eur. J.
Anionic_SCO DOI: 10.19061/iochem-bd-6-152
No other publication derived
Article
No other publication derived
ASO DOI: 10.19061/iochem-bd-6-167
No other publication derived
atomic_space
No other publication derived
Au8Pt DOI: 10.19061/iochem-bd-6-287
No other publication derived
ausr DOI: 10.19061/iochem-bd-6-212
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
Azide_reduction DOI: 10.19061/iochem-bd-6-185
No other publication derived
B1_benzimidazoles
No other publication derived
B6X5_(-)_and_B10X9_(-) DOI: 10.19061/iochem-bd-6-264
This dataset derived results are published in:
Manuscript title: Binding Properties of Small Electrophilic Anions [B6X5]− and [B10X9]− (X=Cl, Br, I): Activation of Small Molecules Based on π-Backbonding
Journal: Chem. Eur. J.
base_highT_benzannulations
Dataset for the calculations included the paper "Optimizing amine-mediated alkyne-allene isomerization to improve benzannulation cascades: synergy between theory and experiments" by authors Gabriel dos Passos Gomes, Alec E. Morrison, Gregory B. Dudley, and Igor V. Alabugin.
No other publication derived
BCB_SF5 DOI: 10.19061/iochem-bd-6-274
No other publication derived
BCB_SF5_article_SI DOI: 10.19061/iochem-bd-6-326
No other publication derived
BCF_Cyclopropenium
No other publication derived
Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S DOI: 10.19061/iochem-bd-6-74
The PBE0 functional in combination with a new highly economical triple zeta basis set 3z-S was applied for the benchmark calculations of 13C NMR chemical shifts in a series of 16 plant and marine antimalarial compounds providing a prospective use of the title basis set for the NMR calculations in a wide series of natural products.
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: 10.19061/iochem-bd-6-88
No other publication derived
beta_H_elimination_NHC_vs_CAAC DOI: 10.19061/iochem-bd-6-113
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
B_Fungicides DOI: 10.19061/iochem-bd-6-211
No other publication derived
BH-NBH DOI: 10.19061/iochem-bd-6-257
No other publication derived
Bimetallic_CO2_SBQT2021
No other publication derived
Bimetallic_coordination DOI: 10.19061/iochem-bd-6-235
No other publication derived
Binary_Cu-based_catalyst DOI: 10.19061/iochem-bd-6-158
No other publication derived
BMC DOI: 10.19061/iochem-bd-6-79
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
Bnd4_mechanism DOI: 10.19061/iochem-bd-6-92
No other publication derived
C1-CO2coupling DOI: 10.19061/iochem-bd-6-278
This dataset derived results are published in:
Manuscript title: Identification of CO2 as a Reactive Reagent for C–C Bond Formation via Copper-Catalyzed Electrochemical Reduction
Journal: ACS Catal.
C1_Fungicide DOI: 10.19061/iochem-bd-6-169
No other publication derived
C2_Fungicide DOI: 10.19061/iochem-bd-6-168
No other publication derived
C3_Fungicide
No other publication derived
C4_C8_Fungicide DOI: 10.19061/iochem-bd-6-174
No other publication derived
CaB6 and YbB6 hexaborides (CASSCF/MRCI) DOI: 10.19061/iochem-bd-6-146
Orca input files for CaB6 and YbB6 on CASSCF/MRCI level of theory.
This dataset derived results are published in:
Manuscript title: Quantum chemical insights into hexaboride electronic structures: correlations within the boron p-orbital subsystem
Calculation_Log
No other publication derived
calix3pyrrole DOI: 10.19061/iochem-bd-6-336
No other publication derived
Carbonazidate_Initiated_Cascade_Reactions DOI: 10.19061/iochem-bd-6-126
No other publication derived
Cargill_rearrangements DOI: 10.19061/iochem-bd-6-349
No other publication derived
Catalytic_mechanism_and_endo-to-exo DOI: 10.19061/iochem-bd-6-67
This dataset derived results are published in:
Manuscript title: Catalytic mechanism and endo-to-exo selectivity reversion of an octalin-forming natural Diels–Alderase
Journal: Nature Catalysis
CBS-QB3_Monoterpenes
No other publication derived
CD-Scientific Report DOI: 10.19061/iochem-bd-6-124
No other publication derived
CeO2_-_C2H4_oxychlorination DOI: 10.19061/iochem-bd-6-5
This dataset derived results are published in:
Manuscript title: Mechanism of ethylene oxychlorination on ceria
Journal: ACS Catal.
ceria_reduction_many-electron_correlation DOI: 10.19061/iochem-bd-6-86
No other publication derived
Cerium,Praseodymium,Neodymium DOI: 10.19061/iochem-bd-6-19
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
CF_Bond_Formation DOI: 10.19061/iochem-bd-6-135
No other publication derived
Chem__Eur__J_ DOI: 10.19061/iochem-bd-6-70
No other publication derived
Chiral_Proton_Organocatalysis DOI: 10.19061/iochem-bd-6-232
No other publication derived
Chiroptically_active_1D_ultrathin_AuAg_nanostructures DOI: 10.19061/iochem-bd-6-114
No other publication derived
Chromophore_dimers_via_designed_proteins DOI: 10.19061/iochem-bd-6-268
No other publication derived
cis-trans
No other publication derived
Cl_effect_on_FUR_selectivity DOI: 10.19061/iochem-bd-6-129
No other publication derived
cleistantha-8,12-diene DOI: 10.19061/iochem-bd-6-75
Supplementary to "Deceptive Complexity in Formation of 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.
CO DOI: 10.19061/iochem-bd-6-55
No other publication derived
CO2 DOI: 10.19061/iochem-bd-6-52
No other publication derived
CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes DOI: 10.19061/iochem-bd-6-21
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-methanation-on-Ru_CeO2 DOI: 10.19061/iochem-bd-6-87
No other publication derived
CO2RR_using_imidazolium_modified_ZnSe_QDs DOI: 10.19061/iochem-bd-6-36
This dataset derived results are published in:
Manuscript title: Imidazolium-modification enhances photocatalytic CO2 reduction on ZnSe quantum dots
DOI: 10.1039/D1SC01310F
CO2@ZrO2___CO2@Ca-ZrO2 DOI: 10.19061/iochem-bd-6-77
No other publication derived
CO_Au_CeO2 DOI: 10.19061/iochem-bd-6-138
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: 10.19061/iochem-bd-6-161
No other publication derived
cod DOI: 10.19061/iochem-bd-6-56
No other publication derived
COF-Co_hydroboration DOI: 10.19061/iochem-bd-6-142
No other publication derived
CoFe-TMP2 DOI: 10.19061/iochem-bd-6-327
No other publication derived
Co_ipso DOI: 10.19061/iochem-bd-6-186
No other publication derived
Collagen_Stability DOI: 10.19061/iochem-bd-6-333
No other publication derived
CoMnOx DOI: 10.19061/iochem-bd-6-272
No other publication derived
Computation_of_31P_Chemical_Shifts_in_Polyoxotungstates_ DOI: 10.19061/iochem-bd-6-299
No other publication derived
COOH_and__OCHO_on_Metal_electrode DOI: 10.19061/iochem-bd-6-252
No other publication derived
Cooperative metal sites inside the Cu(TDPAT) MOF
No other publication derived
Co_terp_silanes DOI: 10.19061/iochem-bd-6-125
No other publication derived
CoVFeFe
No other publication derived
Cr DOI: 10.19061/iochem-bd-6-313
No other publication derived
Creating_under_Coordinated_Dual-Atom_Sites_on_CeO2_for_CO2RR DOI: 10.19061/iochem-bd-6-301
No other publication derived
Cr_indenyl2 DOI: 10.19061/iochem-bd-6-90
No other publication derived
cubanes DOI: 10.19061/iochem-bd-6-153
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.
Cu-Ce-UiO-67 DOI: 10.19061/iochem-bd-6-322
No other publication derived
Cu-CO2 DOI: 10.19061/iochem-bd-6-136
No other publication derived
Cu_Mo2CTx DOI: 10.19061/iochem-bd-6-100
Accompanying DFT data by Vidal A., Díaz E. and Comas-Vives A., of the publication called 'Engineering the Cu0–Cu+–Mo2CTx (MXene) Interface to Drive the Rate of CO2 Hydrogenation to Methanol'. Included structures are: - Optimized geometries of minimums and transition states for CO2 and RWGS mechanism (Fig. 4) - Vidal A. - DFT calculations (adsorption tests, Bader, frequences and Models) of Catalyst Model System (Fig. 2 and Supplementary Fig. 36-38-39) - Díaz E.
No other publication derived
CuO DOI: 10.19061/iochem-bd-6-230
This dataset derived results are published in:
Manuscript title: Kinetic and computational studies of CO oxidation and PROX on Cu/CeO2 nanospheres
Cu-O-P_acetylene_hydrochlorination DOI: 10.19061/iochem-bd-6-247
No other publication derived
Cu/Pd-cocatalyzed four-component borocarbonylation DOI: 10.19061/iochem-bd-6-188
No other publication derived
D2d DOI: 10.19061/iochem-bd-6-184
No other publication derived
DA_Rh_carbenes DOI: 10.19061/iochem-bd-6-122
No other publication derived
datacor
No other publication derived
DataCor-Dimers
No other publication derived
Data_for__Deciphering Nitroaromatics Reduction:Theoretical Insights into DioxomolybdenumCatalysis with Biomass-Derived Pinacol DOI: 10.19061/iochem-bd-6-261
This dataset derived results are published in:
Manuscript title: Deciphering Nitroaromatics Reduction:Theoretical Insights into DioxomolybdenumCatalysis with Biomass-Derived Pinacol
Journal: ChemCatChem
Dataset – Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction DOI: 10.19061/iochem-bd-6-18
Dataset of calculations for the article "Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction", DOI 10.1002/smll.201902081, published in Small in May 2019.
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
def_c60_eneyne DOI: 10.19061/iochem-bd-6-295
No other publication derived
descroptor DOI: 10.19061/iochem-bd-6-263
No other publication derived
DFO_complexes
No other publication derived
DFT_calculations DOI: 10.19061/iochem-bd-6-183
M06 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 π-allyl-Pd(ii) intermediate
Journal: Catal. Sci. Technol.
DOI: 10.1039/d2cy01506d
DFT_data DOI: 10.19061/iochem-bd-6-162
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.
DFT Data for New Fluorinated Biphenyl Phosphine Ligands for Accelerated [Au(I)]-Catalysis DOI: 10.19061/iochem-bd-6-329
No other publication derived
DFT Data: The Influence of Phosphorus Substituents on the Structures and Solution Speciation of Trivalent Uranium and Lanthanide Phosphinodiboranates
This dataset derived results are published in:
Manuscript title: The Influence of Phosphorus Substituents on the Structures and Solution Speciation of Trivalent Uranium and Lanthanide Phosphinodiboranates
Journal: Inorg. Chem.
D_Fungicide DOI: 10.19061/iochem-bd-6-207
No other publication derived
Diiminium Nucleophile Adducts are Stable and Convenient Strong Lewis Acids DOI: 10.19061/iochem-bd-6-233
Please consult the open access article and supporting information for detailed information on the collected data.
This dataset derived results are published in:
Manuscript title: Diiminium Nucleophile Adducts are Stable and Convenient Strong Lewis Acids
Journal: Chem. Eur. J.
Dioxomolybdenum_catalyzed_nitrobenzyl_to_aniline_mechanism DOI: 10.19061/iochem-bd-6-198
No other publication derived
DIPyPBu3_Adduct DOI: 10.19061/iochem-bd-6-266
This dataset derived results are published in:
Manuscript title: Tributyl(1-((dimethylamino)(dimethyliminio)methyl)-1,4-dihydropyridin-4-yl)phosphonium ditrifluoromethanesulfonate
DOI: 10.3390/M1710
Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts DOI: 10.19061/iochem-bd-6-38
This dataset derived results are published in:
Manuscript title: Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts
Journal: ChemCatChem
dithiols_project DOI: 10.19061/iochem-bd-6-131
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
Divergent_Stereochemical_Outcomes
Supplementary for "Divergent stereochemical outcomes in the insertion of donor/donor carbenes into the C–H bonds of stereogenic centers"
No other publication derived
Droplet_Reactions_and_Ion_Soft-Landing DOI: 10.19061/iochem-bd-6-291
This dataset derived results are published in:
Manuscript title: Control of Intermediates and Products by Combining Droplet Reactions and Ion Soft-Landing
Journal: Angew. Chem. Int. Ed.
Drover_OA DOI: 10.19061/iochem-bd-6-85
No other publication derived
Drover_OA_Paper DOI: 10.19061/iochem-bd-6-110
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.
dy-reactivity DOI: 10.19061/iochem-bd-6-273
No other publication derived
EaOC_EeOC DOI: 10.19061/iochem-bd-6-16
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.
E_Fungicides DOI: 10.19061/iochem-bd-6-205
No other publication derived
Electrification_of_a_Milstein-type_Catalyst DOI: 10.19061/iochem-bd-6-117
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
electrochemical_hydrogenation_of_acetophenone DOI: 10.19061/iochem-bd-6-303
No other publication derived
Electro_CNRR DOI: 10.19061/iochem-bd-6-78
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
EMSI_Pt8_CeO2_111 DOI: 10.19061/iochem-bd-6-271
This data set contains: - Calculations of the different electronic states with (4f-core) and without (4f-valence) using the 4f-core potentials for systems with zero, one, two, or three transferred electrons from the Pt particle to the ceria surface. - Calculations of H2O, CO, OH, and H on two sites of the Pt8/CeO2(111) system with zero, one, two, or three transferred electrons from the Pt particle to the ceria surface (all using 4f-core potentials).
This dataset derived results are published in:
Manuscript title: Systematic Characterization of Electronic Metal−Support Interactions in Ceria-Supported Pt Particles
Journal: J. Phys. Chem. C
enzyme_cycloaddition
No other publication derived
Enzyme_cycloaddition DOI: 10.19061/iochem-bd-6-269
No other publication derived
Ethane_oxyhalogenation_on_FePO4 DOI: 10.19061/iochem-bd-6-11
This dataset derived results are published in:
Manuscript title: Halogen-Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins
Journal: Angew. Chem. Int. Ed.
EthylAcetate_IonChemistry DOI: 10.19061/iochem-bd-6-352
No other publication derived
eunciellane DOI: 10.19061/iochem-bd-6-166
No other publication derived
Eunicellane DOI: 10.19061/iochem-bd-6-334
No other publication derived
Eunicellane-Derived_Diterpenes DOI: 10.19061/iochem-bd-6-224
No other publication derived
EuOCl
No other publication derived
EuOCl_surfaces
No other publication derived
Excitonic_coupling_in_an_artificial_protein
No other publication derived
Fe_III_Ligand_Tuning DOI: 10.19061/iochem-bd-6-197
No other publication derived
FeMes-agostic DOI: 10.19061/iochem-bd-6-132
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
FePO4_HCl_adsorption
No other publication derived
FePO4_HX_oxidation
No other publication derived
F_Fungicides DOI: 10.19061/iochem-bd-6-203
No other publication derived
Form_NAD DOI: 10.19061/iochem-bd-6-280
No other publication derived
Fragment_Ions_Coordination_Polymers DOI: 10.19061/iochem-bd-6-337
No other publication derived
Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction DOI: 10.19061/iochem-bd-6-80
This dataset derived results are published in:
Manuscript title: Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction
Journal: J. Catal.
G02 DOI: 10.19061/iochem-bd-6-176
No other publication derived
G1_insecticides DOI: 10.19061/iochem-bd-6-286
No other publication derived
G1_other DOI: 10.19061/iochem-bd-6-123
No other publication derived
G1_triazoles DOI: 10.19061/iochem-bd-6-121
No other publication derived
G2-G4_Fungicide DOI: 10.19061/iochem-bd-6-196
No other publication derived
G2_insecticides DOI: 10.19061/iochem-bd-6-288
No other publication derived
G4_insecticides
No other publication derived
G4_Monoterpenes
No other publication derived
Gas_adsoprtion_WS2_ML DOI: 10.19061/iochem-bd-6-338
This dataset derived results are published in:
Manuscript title: Addressing the effects of gas adsorption on monolayers beyond charge population analysis: the case of WS2
Generation_and_Reactivity_of_B12I8SCN DOI: 10.19061/iochem-bd-6-324
No other publication derived
Giese_Chem DOI: 10.19061/iochem-bd-6-265
No other publication derived
Glycothiohexidea DOI: 10.19061/iochem-bd-6-160
No other publication derived
Gold-scrambling-CCvsCI DOI: 10.19061/iochem-bd-6-193
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
graphene_clusters DOI: 10.19061/iochem-bd-6-141
No other publication derived
graphene_clusters_ DOI: 10.19061/iochem-bd-6-140
No other publication derived
GreenPhos DOI: 10.19061/iochem-bd-6-260
No other publication derived
Grotjahn_zipper_butene_rxn DOI: 10.19061/iochem-bd-6-319
This dataset derived results are published in:
Manuscript title: Origins of High Kinetic (E)-Selectivity in Alkene Isomerization by a CpRu(PN) Catalyst: a Combined Experimental and Computational Approach
Journal: ACS Catal.
Gu_2022_CoPc_rxn DOI: 10.19061/iochem-bd-6-229
No other publication derived
H2O DOI: 10.19061/iochem-bd-6-51
No other publication derived
Hafnium_oxo_clusters DOI: 10.19061/iochem-bd-6-147
No other publication derived
Halogen_bonding DOI: 10.19061/iochem-bd-6-346
No other publication derived
H_Diffusion_in_nickel_oxy_hydroxide
This dataset derived results are published in:
Manuscript title: Hydrogen Transfer through Different Crystal Phases of Nickel Oxy/hydroxide
Journal: PCCP
DOI: 10.1039/C8CP01930D
heavytunnel DOI: 10.19061/iochem-bd-6-347
No other publication derived
Hemin_and_hemin_derivatives DOI: 10.19061/iochem-bd-6-220
No other publication derived
HF@C60_and_(HF)2@C60 DOI: 10.19061/iochem-bd-6-181
No other publication derived
HFIP_activation_paper DOI: 10.19061/iochem-bd-6-251
No other publication derived
H_fungicide DOI: 10.19061/iochem-bd-6-210
No other publication derived
Higher-Order-2TT_Testset DOI: 10.19061/iochem-bd-6-119
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: 10.19061/iochem-bd-6-17
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
High-throughput_Analysis_of_Forsterite-Formaldehyde_Interactions DOI: 10.19061/iochem-bd-6-289
This dataset derived results are published in:
Manuscript title: Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces
Journal: J. Appl. Crystallogr.
High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis DOI: 10.19061/iochem-bd-6-81
No other publication derived
HiKE_cluster_sizes DOI: 10.19061/iochem-bd-6-200
This dataset derived results are published in:
Manuscript title: Validation of Field-Dependent Ion−Solvent Cluster Modeling via Direct Measurement of Cluster Size Distributions
Journal: J. Am. Soc. Mass. Spectrom.
Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol DOI: 10.19061/iochem-bd-6-66
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
Humulone_Neutralization_and_Tautomerization
No other publication derived
Hydrated_sulfate
Energies and vibrational spectra of selected optimized structures of the sulfate dianion surrounded by twelve water molecules
This dataset derived results are published in:
Manuscript title: Hydration of the sulfate dianion in cold nanodroplets: SO42−(H2O)12 and SO42−(H2O)13
Journal: PCCP
DOI: 10.1039/c5cp02557e
Ian_vitrimers
No other publication derived
ICIQ DOI: 10.19061/iochem-bd-6-6
No other publication derived
I_Fungicides DOI: 10.19061/iochem-bd-6-202
No other publication derived
indole_cyclopeptide DOI: 10.19061/iochem-bd-6-72
No other publication derived
Indole_Onium_Ylides DOI: 10.19061/iochem-bd-6-73
No other publication derived
Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs DOI: 10.19061/iochem-bd-6-20
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: 10.19061/iochem-bd-6-31
No other publication derived
iochem_mol_sub
No other publication derived
IP_files DOI: 10.19061/iochem-bd-6-29
No other publication derived
IP_input_ DOI: 10.19061/iochem-bd-6-28
No other publication derived
Ipso_C-C_bond_functionalisation DOI: 10.19061/iochem-bd-6-143
No other publication derived
ir-c13o2-cu DOI: 10.19061/iochem-bd-6-340
adsorbed CO2 on Copper
This dataset derived results are published in:
Manuscript title: Probing the Mechanism of Cation Enhanced CO2 Reduction in Acidic Media: Water Structure Determining the Hydrogenation Kinetics
Iridium_polyhydride_complexes DOI: 10.19061/iochem-bd-6-69
This dataset derived results are published in:
Manuscript title: First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics
Journal: Inorg. Chem.
ketomemicin_C-418 DOI: 10.19061/iochem-bd-6-332
No other publication derived
Ketoreduction_in_the_actACP_actKR_complex DOI: 10.19061/iochem-bd-6-101
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
Kinetics_DMS_clustering DOI: 10.19061/iochem-bd-6-154
This dataset derived results are published in:
Manuscript title: Kinetics in DMS: Modeling clustering and declustering reactions
Journal: J. Am. Soc. Mass. Spectrom.
KNbO3_epitaxial DOI: 10.19061/iochem-bd-6-22
No other publication derived
Lamb_monomers
No other publication derived
Li4EPc DOI: 10.19061/iochem-bd-6-104
No other publication derived
Li4EPc_electride DOI: 10.19061/iochem-bd-6-105
No other publication derived
Li4EPc_ELECTRIDE
No other publication derived
Ligand_Substituent_Effects_Polyoxometalates DOI: 10.19061/iochem-bd-6-335
No other publication derived
Li_NMR DOI: 10.19061/iochem-bd-6-148
No other publication derived
LS DOI: 10.19061/iochem-bd-6-89
No other publication derived
M06-2X_Cations
No other publication derived
M06-2X_Monoterpenes
No other publication derived
M06-2X_Transition_States
No other publication derived
M06L_6-31G(d) DOI: 10.19061/iochem-bd-6-82
No other publication derived
Mechanism_FC_in_TM_complexes DOI: 10.19061/iochem-bd-6-342
No other publication derived
Merging_Electronics_with_Reactivity DOI: 10.19061/iochem-bd-6-139
No other publication derived
Metallo-Organic_Electride_Li4EPc DOI: 10.19061/iochem-bd-6-107
No other publication derived
M_Fungicides DOI: 10.19061/iochem-bd-6-222
No other publication derived
MinisciBP1 DOI: 10.19061/iochem-bd-6-156
No other publication derived
ML_to_GVL_on_UiO66 DOI: 10.19061/iochem-bd-6-116
No other publication derived
Mn_Macrocyclic_Complexes DOI: 10.19061/iochem-bd-6-192
This dataset derived results are published in:
Manuscript title: Exploring the Parameters Controlling Product Selectivity in Electrochemical CO2 Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes
Journal: ACS Catal.
Mo3S4_benchmark_2020 DOI: 10.19061/iochem-bd-6-34
No other publication derived
MobCal-MPI
This dataset derived results are published in:
Manuscript title: MobCal-MPI 2.0: An Accurate and Parallelized Package for Calculating Field-Dependent Collision Cross Sections and Ion Mobilities
DOI: 10.1039/D3AN00545C
Models of Polymer Hydrolysis DOI: 10.19061/iochem-bd-6-258
DFT calculations associated with optimizations and vibrational analysis are included. Single-point calculations with a higher basis set are also provided.
No other publication derived
monobenzopentalenes DOI: 10.19061/iochem-bd-6-290
This dataset derived results are published in:
Manuscript title: An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes
MoS2 DOI: 10.19061/iochem-bd-6-13
No other publication derived
NaB DOI: 10.19061/iochem-bd-6-226
This dataset derived results are published in:
Manuscript title: Sodium Mediated Deprotonative Borylation of Arenes Using Sterically Demanding B(CH2SiMe3)3: Unlocking Polybasic Behaviour and Competing Lateral Borane Sodiation
Journal: Chem. Sci.
DOI: 10.1039/D3SC01705B
NaBorylation
No other publication derived
NaCo_bimetallic_species_and_square_planar_complexes DOI: 10.19061/iochem-bd-6-234
No other publication derived
NaFe_AOC
No other publication derived
NaFe_complexes DOI: 10.19061/iochem-bd-6-318
No other publication derived
NaFe_donors DOI: 10.19061/iochem-bd-6-308
No other publication derived
NaHCO3 DOI: 10.19061/iochem-bd-6-54
No other publication derived
Na_mediated_cobaltallation DOI: 10.19061/iochem-bd-6-317
No other publication derived
Na_mediated_ferration DOI: 10.19061/iochem-bd-6-91
This dataset derived results are published in:
Manuscript title: Facilitating Ferration of Aromatic Substrates Through Intramolecular Sodium Mediation
Journal: Angew. Chem. Int. Ed.
Neo-functionalized_quinoa_2,3-oxidosqualene_cyclases DOI: 10.19061/iochem-bd-6-195
No other publication derived
NH3_Decomposition DOI: 10.19061/iochem-bd-6-341
No other publication derived
Ni_bpy_on_surfaces DOI: 10.19061/iochem-bd-6-350
No other publication derived
Ni-catalyzed_carbonylation_with_CO2 DOI: 10.19061/iochem-bd-6-354
No other publication derived
Nickel_Pyridine DOI: 10.19061/iochem-bd-6-112
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
Ni-disubstituted sandwich Keggin dimer for CO2 photoreduction DOI: 10.19061/iochem-bd-6-293
This collection contains all the calculations realized to explain the photoreduction of CO2 to CO by Ni-POMs using Rubpy3 and TEOA using DFT calculations with the wB97XD functional, LABL2DZ(f) basis for Ni, W and Ru, 6-31g(d,p) for the rest, and the PCM solvation model in water.
This dataset derived results are published in:
Manuscript title: Photocatalytic CO2 reduction by Ni-substituted polyoxometalates: structure-activity relationships and mechanistic insights
Journal: Appl. Catal., B
Ni-halides DOI: 10.19061/iochem-bd-6-189
Supporting Information for Solid-state 19F NMR chemical shift in square-planar nickel-fluoride complexes linked by halogen bonds
This dataset derived results are published in:
Manuscript title: Solid-state 19F NMR chemical shift in square-planar nickel-fluoride complexes linked by halogen bonds
Journal: Inorg. Chem.
NiOOH DOI: 10.19061/iochem-bd-6-33
No other publication derived
Nitrate_Add DOI: 10.19061/iochem-bd-6-306
This dataset derived results are published in:
Manuscript title: NO3- Loss From Nitrate Adducts of Explosives by Thermal Decomposition in Tandem Ion Mobility Spectrometry And by Collision Induced Dissociation in Tandem Mass Spectrometry
Journal: Int. J. Mass spectrom.
nitrate_reduction
No other publication derived
Nitrite_reduction DOI: 10.19061/iochem-bd-6-97
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.
Nitrite reduction by copper(II) complex DOI: 10.19061/iochem-bd-6-255
No other publication derived
Nitrobenzyl_to_aniline_reduction_mechanism DOI: 10.19061/iochem-bd-6-204
No other publication derived
NNP_Cu_O DOI: 10.19061/iochem-bd-6-228
This dataset derived results are published in:
Manuscript title: Stability and lifetime of diffusion-trapped oxygen in oxide-derived copper CO2 reduction electrocatalysts
Journal: Nature Catalysis
NNPP-DTC_Peters DOI: 10.19061/iochem-bd-6-127
No other publication derived
NOER DOI: 10.19061/iochem-bd-6-41
No other publication derived
Novel_Secondary_Structures DOI: 10.19061/iochem-bd-6-213
No other publication derived
Olivine-catalyzed_sugar_synthesis DOI: 10.19061/iochem-bd-6-243
No other publication derived
O_-MoO3-x DOI: 10.19061/iochem-bd-6-307
No other publication derived
On_Stereocontrol_in_Enantioselective_alpha-Chlorinations DOI: 10.19061/iochem-bd-6-83
No other publication derived
On_Stereocontrol_in_Enantioselective_?-Chlorinations
No other publication derived
On_Stereocontrol_in_Enantioselective_?-Chlorinations
No other publication derived
On_Stereocontrol_in_Enantioselective_?-Chlorinations
No other publication derived
On_Stereocontrol_in_Enantioselective_?-Chlorinations
No other publication derived
On_Stereocontrol_in_Enantioselective_?-Chlorinations
No other publication derived
On_Stereocontrol_in_Enantioselective_?-Chlorinations
No other publication derived
On_Stereocontrol_in_Enantioselective_?-Chlorinations
No other publication derived
On_Stereocontrol_in_Enantioselective_?-Chlorinations
No other publication derived
On_Stereocontrol_in_Enantioselective_?-Chlorinations
No other publication derived
On_Stereocontrol_in_Enantioselective_?-Chlorinations
No other publication derived
Organo-Zirconium_alkane_hydrogenolysis DOI: 10.19061/iochem-bd-6-182
No other publication derived
Oxidized_Ag_Nanoparticles DOI: 10.19061/iochem-bd-6-296
No other publication derived
Oxo-carbonate_aminolysis DOI: 10.19061/iochem-bd-6-133
No other publication derived
Oxydifluoromethylation DOI: 10.19061/iochem-bd-6-282
No other publication derived
P07_List DOI: 10.19061/iochem-bd-6-262
No other publication derived
P08_PdAllyl DOI: 10.19061/iochem-bd-6-277
No other publication derived
P8_Fungicide DOI: 10.19061/iochem-bd-6-215
No other publication derived
Panowamycin_A DOI: 10.19061/iochem-bd-6-115
No other publication derived
Pd_Anullation_Nmethoxy_Amides DOI: 10.19061/iochem-bd-6-343
No other publication derived
Pd_chiral_C-H DOI: 10.19061/iochem-bd-6-155
No other publication derived
Pd_radicals_dataset_final DOI: 10.19061/iochem-bd-6-281
This dataset derived results are published in:
Manuscript title: A Hierarchy of Ligands Controls Formation and Reaction of Aryl Radicals in Pd-Catalyzed Ground State Base-Promoted Coupling Reactions
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.3c05470
PdZn_nanoparticles DOI: 10.19061/iochem-bd-6-351
No other publication derived
PeriMech DOI: 10.19061/iochem-bd-6-310
No other publication derived
periselectivity DOI: 10.19061/iochem-bd-6-191
No other publication derived
Periselectivity_35
No other publication derived
P_Fungicide DOI: 10.19061/iochem-bd-6-206
No other publication derived
PhCO2Na DOI: 10.19061/iochem-bd-6-64
No other publication derived
(PhCO)2O DOI: 10.19061/iochem-bd-6-57
No other publication derived
pKa_of_dihydrogen_complexes DOI: 10.19061/iochem-bd-6-95
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.
Polycyclic_Skeletal_Diversity
No other publication derived
PolyhalogenatedPhenol_Mediated_Reduction DOI: 10.19061/iochem-bd-6-209
No other publication derived
POM_geometry_optimisations DOI: 10.19061/iochem-bd-6-298
No other publication derived
POM-RhCp_-UiO67 DOI: 10.19061/iochem-bd-6-128
No other publication derived
POMzites DOI: 10.19061/iochem-bd-6-256
This dataset derived results are published in:
Manuscript title: Computational Study into the Effects of Countercations on the [P8W48O184]40– Polyoxometalate Wheel
Predicting_Ruthenium_Catalysed_Hydrogenation_Machine_Learning DOI: 10.19061/iochem-bd-6-118
No other publication derived
Preferential_Solvation_DMS DOI: 10.19061/iochem-bd-6-223
This dataset derived results are published in:
Manuscript title: First-Principles Modeling of Preferential Solvation in Mixed-Modifier Differential Mobility Spectrometry
Journal: J. Am. Soc. Mass. Spectrom.
Protein_redesign_for_light_harvesting DOI: 10.19061/iochem-bd-1-240
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 DOI: 10.19061/iochem-bd-6-93
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
PT3_g-tensors DOI: 10.19061/iochem-bd-6-194
No other publication derived
PtNiZr_trimetallic_NP DOI: 10.19061/iochem-bd-6-325
No other publication derived
PtOx_ceria_PtOx_FS DOI: 10.19061/iochem-bd-6-145
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
Pt-single-atom-POMs DOI: 10.19061/iochem-bd-6-76
No other publication derived
PtW6-HER DOI: 10.19061/iochem-bd-6-27
No other publication derived
PtW6-HER-data DOI: 10.19061/iochem-bd-6-26
No other publication derived
PubChemDFT DOI: 10.19061/iochem-bd-6-3
This is a live project. It uses spare computer time to compute, process, store, and publish open-access DFT results of molecules contained in the PubChem database. For each entry, we provide its optimized geometry, energies, charges, vibrational frequencies, cube files for electron density and electrostatic potential, etc ... Average rate is close to 1000 molecs/day. Started in April 2017, in July 2017 70000 molecules have been completed.
Our Twitter bot @MolecuBot, born July 2017, tweets each time a new molecule is completed and published.
Credits:
Joan González-Fabra / Workflows designer
Moisés Álvarez-Moreno / ioChem-BD architect
Martin Gumbau / System manager
Carles Bo / Coordination and some scripts
No other publication derived
pyrone_5+2_cycloaddition DOI: 10.19061/iochem-bd-6-187
No other publication derived
Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat DOI: 10.19061/iochem-bd-6-14
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
Reducing_Systematic_Uncertainty_in_Computed_Redox_Potentials DOI: 10.19061/iochem-bd-6-254
This dataset derived results are published in:
Manuscript title: Reducing Systematic Uncertainty in Computed Redox Potentials for Aqueous Transition-Metal-Substituted Polyoxotungstates
Journal: Inorg. Chem.
Revisiting Hafner’s Azapentalenes DOI: 10.19061/iochem-bd-6-284
No other publication derived
RhAu_Rf_Cl_Exchange DOI: 10.19061/iochem-bd-6-35
No other publication derived
Rh_CHCR DOI: 10.19061/iochem-bd-6-330
No other publication derived
RhcodCO3H DOI: 10.19061/iochem-bd-6-43
No other publication derived
RhCp-IL DOI: 10.19061/iochem-bd-6-109
No other publication derived
Rh_lactonization_PTSB DOI: 10.19061/iochem-bd-6-151
No other publication derived
Rh_solvent DOI: 10.19061/iochem-bd-6-111
Supplementary for "Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study"
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: 10.19061/iochem-bd-6-68
Supplementary to "Metal Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends"
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
This dataset derived results are published in:
Manuscript title: Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt(111) terrace sites
Rina
No other publication derived
RSSH_RSNO DOI: 10.19061/iochem-bd-6-130
No other publication derived
Ru_CD DOI: 10.19061/iochem-bd-6-157
No other publication derived
RuC_design DOI: 10.19061/iochem-bd-6-292
This dataset derived results are published in:
Manuscript title: Automated de Novo Design of Olefin Metathesis Catalysts: Computational and Experimental Analysis of a Simple Thermodynamic Design Criterion
Ru_cyclopropanol
No other publication derived
Ru_Keppler_versus_NAMI DOI: 10.19061/iochem-bd-6-171
No other publication derived
SCO_Fe_III_Benchmarking DOI: 10.19061/iochem-bd-6-108
No other publication derived
SCREENING_M2M_CHA_SI
No other publication derived
Secondary_structures_discovery DOI: 10.19061/iochem-bd-6-339
No other publication derived
Semibullvalene_from_cycloheptatrienes
No other publication derived
Shape control in concave metal nanoparticles by etching DOI: 10.19061/iochem-bd-6-2
This dataset derived results are published in:
Manuscript title: Shape control in concave metal nanoparticles by etching
Journal: Nanoscale
DOI: 10.1039/c7nr03889e
SI DOI: 10.19061/iochem-bd-6-309
No other publication derived
sifsix-3-zn DOI: 10.19061/iochem-bd-6-180
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.
silyloxypyrone_5+2
This dataset derived results are published in:
Manuscript title: Experimental and Theoretical Investigation of the Synchronicity of Ambident Silyloxypyrone-Based (5 + 2) Cycloadditions
Journal: J. Org. Chem.
Sodium_mediated_Ferration
No other publication derived
Sohl_2023_IDH1 DOI: 10.19061/iochem-bd-6-320
No other publication derived
Solvation DOI: 10.19061/iochem-bd-6-312
This dataset derived results are published in:
Manuscript title: Solvation effects in the electrochemical reduction of hydrogen cyanide for ambient ammonia production on a Ni cathode
Journal: Catal. Sci. Technol.
DOI: 10.1039/D3CY01333B
Stemara-13(14)-en-18-ol_and_Related_Natural_Products DOI: 10.19061/iochem-bd-6-99
No other publication derived
stereochem_Rh_carbenes DOI: 10.19061/iochem-bd-6-94
No other publication derived
Stereodivergent_Zweifel_Olefination DOI: 10.19061/iochem-bd-6-172
No other publication derived
Stereoselectivity_in_actKR_variants DOI: 10.19061/iochem-bd-6-12
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: 10.19061/iochem-bd-6-102
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: 10.19061/iochem-bd-6-134
No other publication derived
Styrene_Aziridination_with_Copper_Catalysts DOI: 10.19061/iochem-bd-6-84
No other publication derived
Substituted Ferrocenes DOI: 10.19061/iochem-bd-6-39
Supporting Information for paper "Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted 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
Sulfonylureas DOI: 10.19061/iochem-bd-6-170
No other publication derived
Sulfonylureas_deprotonated DOI: 10.19061/iochem-bd-6-316
No other publication derived
Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic Density Functional Theory Calculations, and Biological Effects DOI: 10.19061/iochem-bd-6-98
This dataset derived results are published in:
Manuscript title: Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic Density Functional Theory Calculations, and Biological Effects
Journal: Inorg. Chem.
t7h_bis DOI: 10.19061/iochem-bd-6-285
No other publication derived
t7h_def DOI: 10.19061/iochem-bd-6-208
This dataset derived results are published in:
Manuscript title: Overcrowded Triply Fused Carbo[7]helicene
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.3c05415
TB DOI: 10.19061/iochem-bd-6-150
No other publication derived
TD-DFT_Nucleobases_and_nucleobase_analogues DOI: 10.19061/iochem-bd-6-353
No other publication derived
Tellurium_C-F_Formal_Reductive_Elimination DOI: 10.19061/iochem-bd-6-149
No other publication derived
Telomerization_of_δ-lactones DOI: 10.19061/iochem-bd-6-276
No other publication derived
test
No other publication derived
test DOI: 10.19061/iochem-bd-6-190
No other publication derived
test
No other publication derived
THC_Separation DOI: 10.19061/iochem-bd-6-225
No other publication derived
The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides DOI: 10.19061/iochem-bd-6-10
This dataset derived results are published in:
Manuscript title: The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides
Journal: ACS Catal.
DOI: 10.1021/8B02184
Through_Bond_azabicyclononanes DOI: 10.19061/iochem-bd-6-120
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.
Ti_DOTA DOI: 10.19061/iochem-bd-6-344
No other publication derived
Tripeptides_MassSpec DOI: 10.19061/iochem-bd-6-253
No other publication derived
triplet_energies_nitrogen_radical_precursors DOI: 10.19061/iochem-bd-6-177
This dataset derived results are published in:
Manuscript title: Energy Transfer-Enabled Unsymmetrical Diamination Using Bifunctional Nitrogen-Radical Precursors
Journal: Nature Catalysis
Truncated DOI: 10.19061/iochem-bd-6-311
No other publication derived
TS13a DOI: 10.19061/iochem-bd-6-65
No other publication derived
TS2a DOI: 10.19061/iochem-bd-6-53
No other publication derived
TS2f DOI: 10.19061/iochem-bd-6-42
No other publication derived
TS5a DOI: 10.19061/iochem-bd-6-48
No other publication derived
TS6a DOI: 10.19061/iochem-bd-6-46
No other publication derived
TS7a DOI: 10.19061/iochem-bd-6-61
No other publication derived
TS7b DOI: 10.19061/iochem-bd-6-60
No other publication derived
Tsuji-Trost_Asymmetric_Alkylation DOI: 10.19061/iochem-bd-6-331
No other publication derived
UiO-66_DFs DOI: 10.19061/iochem-bd-6-305
This dataset derived results are published in:
Manuscript title: Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production
Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential DOI: 10.19061/iochem-bd-6-15
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: 10.19061/iochem-bd-6-216
No other publication derived
unknown_herbicides
No other publication derived
unsupported-uranium-arene DOI: 10.19061/iochem-bd-6-321
This dataset derived results are published in:
Manuscript title: What is the nature of the uranium(iii)–arene bond?
Journal: Chem. Sci.
DOI: 10.1039/D3SC04715F
Uranyl_vs_bisimido-Uranium(VI) DOI: 10.19061/iochem-bd-6-103
No other publication derived
v2 DOI: 10.19061/iochem-bd-6-304
No other publication derived
Vanadyl_and_Uranyl_Complexes DOI: 10.19061/iochem-bd-6-294
Based on the strong binding and high selectivity properties of 2,6-bis[hydroxy(methyl)amino]-4-morpholino-1,3,5-triazine (H2bihyat) for [UVIO2]2+, novel binucleating ligands (BLs) N,N′,N″,N‴-((1,4-phenylenebis(oxy))bis(1,3,5-triazine-6,2,4-triyl))tetrakis(N-methylhydroxylamine) (H4qtn), N1,N4-bis(4,6-bis(hydroxy(methyl)amino)-1,3,5-triazin-2-yl)benzene-1,4-diamine (H4pdl), and N1,N2-bis(4,6-bis(hydroxy(methyl)amino)-1,3,5-triazin-2-yl)ethane-1,2-diamine (H4enl) were synthesized. Binuclear complexes formed by coordination of hard metal ions with H4qtn are thermodynamically more stable than their mononuclear analogues with H2bihyat due to the increase in entropy accompanying the formation of more chelate rings. Reaction of either H4qtn or H4pdl or H4enl with [UVIO2]2+ and [VVO2]+ resulted in the isolation of the binuclear complexes [(UVIO2)2(μ-qtn)(H2O)4] (1), [(VVO2)2(μ-qtn)][PPh4]2[PPh4] (2), [(UVIO2)2(μ-pdl)(H2O)2(MeOH)2] (3), [(VVO2)2(μ-pdl)][PPh4]2 (4), [(UVIO2)2(μ-enl)(H2O)4] (5), and [(VVO2)2(μ-enl)][PPh4]2 (6). The binuclear complexes 1–6 were characterized by single-crystal X-ray diffraction analysis in solid state and by NMR and ESI-MS in solution. The comparison of the coordination ability of the BLs with either pyridine-2,6-dicarboxylic acid (H2dipic) or H2bihyat or CO32– toward [UVIO2]2+ and [VVO2]+ was investigated by NMR and UV–vis spectroscopies and DFT theoretical calculations, revealing a superior performance of BLs. The selectivity of the BLs for [UVIO2]2+ over [VVO2]+ is decreased compared to that of H2bihyat but increases considerably at pH > 9 values. Formation of the mixed-metal binuclear species [UVIO2(μ-O)VVO2] influences the selectivity and dynamics of the reaction of H4qtn for [UVIO2]2+ and [VVO2]+ in aqueous solution. The results of this study provide crucial information for the ligand design and the development of stronger and more selective systems.
This dataset derived results are published in:
Manuscript title: Design and Modulation of Selectivity toward Vanadium(V) and Uranium(VI) Ions: Coordination Properties and Affinity of Hydroxylamino-Triazine Siderophores
Journal: Inorg. Chem.
Vanillin_benchmark DOI: 10.19061/iochem-bd-6-283
No other publication derived
Venkata_Rohit_Punyapu DOI: 10.19061/iochem-bd-6-297
This dataset derived results are published in:
Manuscript title: Computational Exploration of Magnetic Saturation and Anisotropy Energy for Nonstoichiometric Ferrite Compositions
Journal: Phys. Rev. B: Condens. Matter
Volatile_Lanthanide_Complexes DOI: 10.19061/iochem-bd-6-323
No other publication derived
wacker-oxidation DOI: 10.19061/iochem-bd-6-314
No other publication derived
X-Ray_SX_STM DOI: 10.19061/iochem-bd-6-165
No other publication derived
ybtrensal DOI: 10.19061/iochem-bd-6-71
No other publication derived
zipped_input_3_layer_IP DOI: 10.19061/iochem-bd-6-32
No other publication derived
Zr6-cluster DOI: 10.19061/iochem-bd-6-302
No other publication derived
Discover
- 470 Palladium
- 401 Circular dichroism
- 396 Metathesis
- 396 Olefin metathesis
- 394 Lewis acids
- 382 density functional theory
- 348 Rhodium
- 347 Reaction mechanisms
- 338 Silver
- 334 Olefination
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- 1 2020
