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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
active_inactive_molecularOER DOI: 10.19061/iochem-bd-6-38
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
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.
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
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
CO2RR_using_imidazolium_modified_ZnSe_QDs DOI: 10.19061/iochem-bd-6-36
No other publication derived
CoVFeFe
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
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.
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
G4_Monoterpenes
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
ICIQ DOI: 10.19061/iochem-bd-6-6
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
KNbO3_epitaxial DOI: 10.19061/iochem-bd-6-22
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
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
NiOOH DOI: 10.19061/iochem-bd-6-33
No other publication derived
POMS_upload
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
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
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.
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
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
zipped_input_3_layer_IP DOI: 10.19061/iochem-bd-6-32
No other publication derived
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Recent Submissions
| Date: | 2020-08-10T19:23:59.566+02:00 |
| Title: | Fe_nn-PCo4-Evac-b3lyp-hsall-pcmbb |
| Author: | Craig, Michael |
| Keywords: | Water splitting Homogeneous catalysis Density functional calculations Heterogeneous catalysis |
| Date: | 2020-08-10T19:23:35.171+02:00 |
| Title: | Fe_nn-PCo4-Evac-b3lyp-hsall-pcmbb-freq |
| Author: | Craig, Michael |
| Keywords: | Water splitting Homogeneous catalysis Density functional calculations Heterogeneous catalysis |
| Date: | 2020-08-10T19:23:31.341+02:00 |
| Title: | Fe_nnHS-PCo4-Eo-b3lyp-ls-pcmb |
| Author: | Craig, Michael |
| Keywords: | Water splitting Homogeneous catalysis Density functional calculations Heterogeneous catalysis |
| Date: | 2020-08-10T19:23:25.859+02:00 |
| Title: | Fe_nnHS-PCo4-Eo-b3lyp-ls-pcmb-freq |
| Author: | Craig, Michael |
| Keywords: | Water splitting Homogeneous catalysis Density functional calculations Heterogeneous catalysis |
| Date: | 2020-08-10T19:23:19.571+02:00 |
| Title: | Fe_nnLS-PCo4-Eo-b3lyp-ls-pcm |
| Author: | Craig, Michael |
| Keywords: | Water splitting Homogeneous catalysis Density functional calculations Heterogeneous catalysis |