ioChem-BD
ioChem-BD is a digital repository of Computational Chemistry and Materials results. A set of modules and tools aimed to manage large volumes of quantum chemistry results from a wide variety of broadly used simulation packages.
Description
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ioChem-BD is a digital repository of Computational Chemistry and Materials results. A set of modules and tools aimed to manage large volumes of quantum chemistry results from a wide variety of broadly used simulation packages.
metasource: Fairsharing.orgversion: FAIRsharing.org: ioChem-BD; ioChem-BD; DOI: https://doi.org/10.25504/FAIRsharing.lwW6a1; Last edited: May 4, 2021, 9:21 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
ioChem-BD is a Digital Repository to manage Computational Chemistry and Material Science digital assets. The platform follows the philosophy of Crystallographic databases, the principles and needs of open access, and solves reproducibility and traceability issues.
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
Webpage:
https://www.iochem-bd.orgWebpage
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https://www.iochem-bd.org
metasource: Fairsharing.orgversion: FAIRsharing.org: ioChem-BD; ioChem-BD; DOI: https://doi.org/10.25504/FAIRsharing.lwW6a1; Last edited: May 4, 2021, 9:21 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
https://www.iochem-bd.org/
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
Licence:
Name: Creative Commons Attribution 4.0 International (CC BY 4.0)Licence name
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Creative Commons Attribution 4.0 International (CC BY 4.0)
metasource: Fairsharing.orgversion: FAIRsharing.org: ioChem-BD; ioChem-BD; DOI: https://doi.org/10.25504/FAIRsharing.lwW6a1; Last edited: May 4, 2021, 9:21 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
CC
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
Licence URL
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https://creativecommons.org/licenses/by/4.0/
metasource: Fairsharing.orgversion: FAIRsharing.org: ioChem-BD; ioChem-BD; DOI: https://doi.org/10.25504/FAIRsharing.lwW6a1; Last edited: May 4, 2021, 9:21 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
Publications:
Publications
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Managing the computational chemistry big data problem: the ioChem-BD platform
PMID: 25469626
metasource: Fairsharing.org
version: FAIRsharing.org: ioChem-BD; ioChem-BD; DOI: https://doi.org/10.25504/FAIRsharing.lwW6a1; Last edited: May 4, 2021, 9:21 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
Publications
More detailed information about this field from each metasource.
Managing the computational chemistry big data problem: the ioChem-BD platform
PMID: 25469626
metasource: Fairsharing.org
version: FAIRsharing.org: ioChem-BD; ioChem-BD; DOI: https://doi.org/10.25504/FAIRsharing.lwW6a1; Last edited: May 4, 2021, 9:21 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
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Managing the computational chemistry big data problem: the ioChem-BD platform
PubMed citations: 52.
52 articles citing: Managing the computational chemistry big data problem: the ioChem-BD platform
The Janus face of high trans-effect carbenes in olefin metathesis: gateway to both productivity and decomposition. PMID:35655574
Chemical reaction network knowledge graphs: the OntoRXN ontology. PMID:35637523
Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail. PMID:35557750
Deceptive Complexity in Formation of Cleistantha-8,12-diene. PMID:35385666
Computational Mechanism of Methyl Levulinate Conversion to γ-Valerolactone on UiO-66 Metal Organic Frameworks. PMID:35360051
Planar Chiral 1,3-Disubstituted Ferrocenyl Phosphine Gold(I) Catalysts. PMID:35356706
Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity. PMID:35226481
Divergent stereochemical outcomes in the insertion of donor/donor carbenes into the C-H bonds of stereogenic centers. PMID:35211269
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis. PMID:35185305
The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes. PMID:34962791
Rhodium-catalysed ortho-alkynylation of nitroarenes. PMID:34820088
Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles. PMID:34760191
The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction May Be Reversible. PMID:34295014
Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium-Carbene Catalysts. PMID:34270895
Understanding polyoxometalates as water oxidation catalysts through iron vs. cobalt reactivity. PMID:34257875
Revealing the CO Coverage-Driven C-C Coupling Mechanism for Electrochemical CO2 Reduction on Cu2O Nanocubes via Operando Raman Spectroscopy. PMID:34239771
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems. PMID:34232033
U2N@I h(7)-C80: fullerene cage encapsulating an unsymmetrical U(iv)[double bond, length as m-dash]N[double bond, length as m-dash]U(v) cluster. PMID:34163596
Mapping the Electronic Structure and the Reactivity Trends for Stabilized α-Boryl Carbanions. PMID:34156127
Nucleation mechanisms and speciation of metal oxide clusters. PMID:34123104
Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights To Understand Solvent Influence. PMID:34076322
Big data and machine learning for materials science. PMID:33899049
Characterization of a strong covalent Th3+-Th3+ bond inside an Ih(7)-C80 fullerene cage. PMID:33888719
First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics. PMID:33226791
On the Structure of Intermediates in Enyne Gold(I)-Catalyzed Cyclizations: Formation of trans-Fused Bicyclo[5.1.0]octanes as a Case Study. PMID:33155306
Assembly of Complex 1,4-Cycloheptadienes by (4+3) Cycloaddition of Rhodium(II) and Gold(I) Non-Acceptor Carbenes. PMID:33078893
Water oxidation electrocatalysis using ruthenium coordination oligomers adsorbed on multiwalled carbon nanotubes. PMID:32989272
Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0). PMID:32983589
Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules. PMID:32694541
Au/Pb Interface Allows the Methane Formation Pathway in Carbon Dioxide Electroreduction. PMID:32455054
Nanostructuring unlocks high performance of platinum single-atom catalysts for stable vinyl chloride production. PMID:32292878
Highly selective hydrogenation of amides catalysed by a molybdenum pincer complex: scope and mechanism. PMID:32110342
Pt-O bond as an active site superior to Pt0 in hydrogen evolution reaction. PMID:31980657
Acetylene as a Dicarbene Equivalent for Gold(I) Catalysis: Total Synthesis of Waitziacuminone in One Step. PMID:31912609
Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals. PMID:31615991
Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation. PMID:31358766
Catalysis-Hub.org, an open electronic structure database for surface reactions. PMID:31138816
Gas reactions under intrapore condensation regime within tailored metal-organic framework catalysts. PMID:31061386
Controlling the speciation and reactivity of carbon-supported gold nanostructures for catalysed acetylene hydrochlorination. PMID:30746085
Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction. PMID:30670694
Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper. PMID:30537834
Selective ensembles in supported palladium sulfide nanoparticles for alkyne semi-hydrogenation. PMID:29980682
A DFT-based mechanistic proposal for the light-driven insertion of dioxygen into Pt(ii)-C bonds. PMID:29938033
Accelerated Ru-Cu Trinuclear Cooperative C-H Bond Functionalization of Carbazoles: A Kinetic and Computational Investigation. PMID:29928784
Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database. PMID:29410476
Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMen Ph(3-n) )4 ]. PMID:29053182
Cobalt Hexacyanoferrate on BiVO4 Photoanodes for Robust Water Splitting. PMID:28975785
Single crystal structures and theoretical calculations of uranium endohedral metallofullerenes (U@C2n , 2n = 74, 82) show cage isomer dependent oxidation states for U. PMID:28970908
Cyclobutene vs 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture. PMID:28700226
ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations. PMID:28624971
Light-Driven Enantioselective Organocatalytic β-Benzylation of Enals. PMID:28185401
Entropic contributions enhance polarity compensation for CeO2(100) surfaces. PMID:27869825
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More detailed information about this field from each metasource.
atomistic simulation
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
catalyst design
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
chemistry
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
computational chemistry
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
computational methods
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
density functional theory
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
general theoretical chemistry
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
in-silico
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
material science
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
molecular modelling
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
quantum mechanical modeling
metasource: re3data.org
version: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
Tags
More detailed information about this field from each metasource.
atomistic simulation
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
catalyst design
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
chemistry
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
computational chemistry
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
computational methods
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
density functional theory
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
general theoretical chemistry
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
in-silico
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
material science
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
molecular modelling
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
quantum mechanical modeling
metasource: re3data.orgversion: re3data.org: ioChem-BD; editing status 2018-06-12; re3data.org - Registry of Research Data Repositories. http://doi.org/10.17616/R3SV1X last accessed: 2022-11-04
atomistic simulation catalyst design chemistry computational chemistry computational methods density functional theory general theoretical chemistry in-silico material science molecular modelling quantum mechanical modeling
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