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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
15_herbicides DOI: 10.19061/iochem-bd-6-199
No other publication derived
1a DOI: 10.19061/iochem-bd-6-44
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
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
6a DOI: 10.19061/iochem-bd-6-47
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
A5_Fungicide DOI: 10.19061/iochem-bd-6-217
No other publication derived
A_Fungicide DOI: 10.19061/iochem-bd-6-173
No other publication derived
Alcohol_Oxidation DOI: 10.19061/iochem-bd-6-144
No other publication derived
Allylidene-5(4H)-oxazolones DOI: 10.19061/iochem-bd-6-227
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
No other publication derived
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
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
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
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
Bimetallic_CO2_SBQT2021
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_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
Carbonazidate_Initiated_Cascade_Reactions DOI: 10.19061/iochem-bd-6-126
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
Chiroptically_active_1D_ultrathin_AuAg_nanostructures DOI: 10.19061/iochem-bd-6-114
No other publication derived
Chromophore_dimers_via_designed_proteins
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
Co_ipso DOI: 10.19061/iochem-bd-6-186
No other publication derived
Co_terp_silanes DOI: 10.19061/iochem-bd-6-125
No other publication derived
CoVFeFe
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-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
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
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
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.
D_Fungicide DOI: 10.19061/iochem-bd-6-207
No other publication derived
Dioxomolybdenum_catalyzed_nitrobenzyl_to_aniline_mechanism DOI: 10.19061/iochem-bd-6-198
No other publication derived
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
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.
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
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
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.
eunciellane DOI: 10.19061/iochem-bd-6-166
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
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_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
G4_Monoterpenes
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
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
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
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
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 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
No other publication derived
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
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
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.
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
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
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
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
No other publication derived
Mo3S4_benchmark_2020 DOI: 10.19061/iochem-bd-6-34
No other publication derived
MoS2 DOI: 10.19061/iochem-bd-6-13
No other publication derived
NaB DOI: 10.19061/iochem-bd-6-226
No other publication derived
NaBorylation
No other publication derived
NaHCO3 DOI: 10.19061/iochem-bd-6-54
No other publication derived
Na_mediated_cobaltallation
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
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-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
NiOOH DOI: 10.19061/iochem-bd-6-33
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.
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
No other publication derived
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
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
Oxo-carbonate_aminolysis DOI: 10.19061/iochem-bd-6-133
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_chiral_C-H DOI: 10.19061/iochem-bd-6-155
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-RhCp_-UiO67 DOI: 10.19061/iochem-bd-6-128
No other publication derived
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
No other publication derived
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
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
RhAu_Rf_Cl_Exchange DOI: 10.19061/iochem-bd-6-35
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
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: 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
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
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
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
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
No other publication derived
Sodium_mediated_Ferration
No other publication derived
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
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_def DOI: 10.19061/iochem-bd-6-208
No other publication derived
TB DOI: 10.19061/iochem-bd-6-150
No other publication derived
Tellurium_C-F_Formal_Reductive_Elimination DOI: 10.19061/iochem-bd-6-149
No other publication derived
test DOI: 10.19061/iochem-bd-6-190
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.
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
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
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
Uranyl_vs_bisimido-Uranium(VI) DOI: 10.19061/iochem-bd-6-103
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
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- 1631 Density functional calculations
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- 501 Iron
- 477 C-H activation
- 473 cannabinoid
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- 401 Circular dichroism
- 347 Reaction mechanisms
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