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1a DOI: 10.19061/iochem-bd-6-44
No other publication derived
2a DOI: 10.19061/iochem-bd-6-45
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
5a DOI: 10.19061/iochem-bd-6-49
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
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
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
BMC DOI: 10.19061/iochem-bd-6-79
No other publication derived
Bnd4_mechanism DOI: 10.19061/iochem-bd-6-92
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
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
Chem__Eur__J_ DOI: 10.19061/iochem-bd-6-70
No other publication derived
cleistantha-8,12-diene DOI: 10.19061/iochem-bd-6-75
No other publication derived
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
No other publication derived
CO2@ZrO2___CO2@Ca-ZrO2 DOI: 10.19061/iochem-bd-6-77
No other publication derived
cod DOI: 10.19061/iochem-bd-6-56
No other publication derived
CoVFeFe
No other publication derived
Cr_indenyl2 DOI: 10.19061/iochem-bd-6-90
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
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
Divergent_Stereochemical_Outcomes
No other publication derived
Drover_OA DOI: 10.19061/iochem-bd-6-85
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.
Electro_CNRR DOI: 10.19061/iochem-bd-6-78
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.
EuOCl
No other publication derived
EuOCl_surfaces
No other publication derived
FePO4_HCl_adsorption
No other publication derived
FePO4_HX_oxidation
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.
G4_Monoterpenes
No other publication derived
H2O DOI: 10.19061/iochem-bd-6-51
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
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
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
ICIQ DOI: 10.19061/iochem-bd-6-6
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
No other publication derived
input_files_for_3_layer_IP DOI: 10.19061/iochem-bd-6-31
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
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.
KNbO3_epitaxial DOI: 10.19061/iochem-bd-6-22
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
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
NaHCO3 DOI: 10.19061/iochem-bd-6-54
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.
NiOOH DOI: 10.19061/iochem-bd-6-33
No other publication derived
Nitrite_reduction DOI: 10.19061/iochem-bd-6-97
No other publication derived
NOER DOI: 10.19061/iochem-bd-6-41
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
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.
protonated_adenine_fragmentation DOI: 10.19061/iochem-bd-6-93
No other publication derived
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
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
Rh_Stay_or_Go DOI: 10.19061/iochem-bd-6-68
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
Sodium_mediated_Ferration
No other publication derived
stereochem_Rh_carbenes DOI: 10.19061/iochem-bd-6-94
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.
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
supramolecular_Pt_CB7 DOI: 10.19061/iochem-bd-6-96
No other publication derived
Test_iochembd
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
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.
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
Discover
- 405 Density functional calculations
- 371 Homogeneous catalysis
- 347 Reaction mechanisms
- 268 Amides
- 245 Iron
- 203 Water splitting
- 169 Copper
- 169 density functional theory
- 169 electrocatalysis
- 169 N-doped carbon
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- 1 2020
Recent Submissions
| Date: | 2021-07-27T18:13:10.758+02:00 |
| Title: | /Cy_OH_3H 2-Cy-OH-3H |
| Author: | Peñas-Defrutos, Marconi N. |
| Keywords: |
| Date: | 2021-07-27T18:13:06.262+02:00 |
| Title: | /Mes_oxo_3H 2-Mes-oxo-B |
| Author: | Peñas-Defrutos, Marconi N. |
| Keywords: |
| Date: | 2021-07-27T18:13:01.75+02:00 |
| Title: | /TS_oxo_OH_Mes Fe-oxo-Mes-H-ts-F-ts3 |
| Author: | Peñas-Defrutos, Marconi N. |
| Keywords: |
| Date: | 2021-07-27T18:12:55.761+02:00 |
| Title: | /Cy_oxo_3H Fe-oxo |
| Author: | Peñas-Defrutos, Marconi N. |
| Keywords: |
| Date: | 2021-07-27T18:12:51.255+02:00 |
| Title: | /Mes_OH_3H 2-Mes-3H-optb |
| Author: | Peñas-Defrutos, Marconi N. |
| Keywords: |