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100+ datasets found
  1. m

    Data from: Data-powered augmented volcano plots for homogeneous catalysis

    • archive.materialscloud.org
    Updated Aug 13, 2020
  2. m

    Data from: Structure-property maps with kernel principal covariates...

    • archive.materialscloud.org
    Updated Jul 16, 2020
  3. m

    Automated high-throughput Wannierisation

    • archive.materialscloud.org
    Updated Nov 25, 2019
  4. m

    CA-9, a dataset of carbon allotropes for training and testing of neural...

    • archive.materialscloud.org
    Updated Nov 11, 2020
  5. m

    Data from: Calculation and interpretation of classical turning surfaces in...

    • archive.materialscloud.org
    Updated Dec 22, 2020
  6. m

    Data from: In silico discovery of covalent organic frameworks for carbon...

    • archive.materialscloud.org
    Updated Mar 24, 2020
  7. m

    Data from: Understanding the diversity of the metal-organic framework...

    • archive.materialscloud.org
    Updated Jun 26, 2020
  8. m

    Simulating solvation and acidity in complex mixtures with first-principles...

    • archive.materialscloud.org
    Updated Jun 22, 2020
  9. m

    Pure Magnesium DFT calculations for interatomic potential fitting

    • archive.materialscloud.org
    • commons.datacite.org
    Updated Oct 22, 2020
  10. m

    Data from: Vibrational hierarchy leads to dual-phonon transport in low...

    • archive.materialscloud.org
    Updated Apr 11, 2020
  11. m

    Data from: Using collective knowledge to assign oxidation states

    • archive.materialscloud.org
    Updated Sep 3, 2020
  12. m

    Data from Uniaxial Compression testing and validation scripts for Cauchy...

    • archive.materialscloud.org
    Updated Feb 17, 2020
  13. m

    Data from: Ab initio modeling of thermal transport through van der Waals...

    • archive.materialscloud.org
    Updated Oct 9, 2020
  14. m

    Finite-size corrections of defect energy levels involving ionic polarization...

    • archive.materialscloud.org
    Updated Jul 7, 2020
  15. m

    Record removed

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 10, 2018
  16. m

    Data from: Non-Abelian reciprocal braiding of Weyl points and its...

    • archive.materialscloud.org
    Updated Jun 9, 2020
  17. m

    Data from: Geometric landscapes for material discovery within...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Dec 3, 2019
  18. m

    Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and...

    • archive.materialscloud.org
    Updated Jun 10, 2020
  19. m

    A data-driven perspective on the colours of metal-organic frameworks

    • archive.materialscloud.org
    Updated Dec 22, 2020
  20. m

    A unified approach to enhanced sampling

    • archive.materialscloud.org
    Updated Jul 20, 2020
  21. m

    Data from: Profiling novel high-conductivity 2D semiconductors

    • archive.materialscloud.org
    • search.datacite.org
    Updated Jul 31, 2020
  22. m

    Data from: Thermomechanical properties of honeycomb lattices from...

    • archive.materialscloud.org
    Updated Aug 24, 2020
  23. m

    Ni Nanoparticles on CeO2(111): Energetics, Electron Transfer and Structure...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Mar 23, 2020
  24. m

    Data from: Pulay forces in density-functional theory with extended Hubbard...

    • archive.materialscloud.org
    Updated Oct 27, 2020
  25. m

    Data from: Charge separation and charge carrier mobility in photocatalytic...

    • archive.materialscloud.org
    Updated Sep 17, 2020
  26. m

    Data from: Identifying the trade-off between intramolecular singlet fission...

    • archive.materialscloud.org
    Updated Dec 22, 2020
  27. m

    Gaussian Approximation Potentials for iron from extended first-principles...

    • www.materialscloud.org
    • search.datacite.org
    Updated Jun 21, 2017
  28. m

    Analysis of minerals as electrode materials for Ca-based rechargeable...

    • archive.materialscloud.org
    Updated Jan 19, 2021
  29. m

    Data from: Electronic transport across quantum dots in graphene nanoribbons:...

    • archive.materialscloud.org
    Updated Dec 4, 2020
  30. m

    Randomly-displaced methane configurations

    • archive.materialscloud.org
    Updated Sep 18, 2020
  31. m

    Randomly-displaced methane configurations

    • archive.materialscloud.org
    Updated Sep 4, 2020
  32. m

    Data from: High performance Wannier interpolation of Berry curvature and...

    • archive.materialscloud.org
    Updated Dec 23, 2020
  33. m

    QMrxn20: Thousands of reactants and transition states for competing E2 and...

    • archive.materialscloud.org
    Updated Jun 9, 2020
  34. m

    Data from: On-surface synthesis of super-heptazethrene

    • archive.materialscloud.org
    Updated Jul 29, 2020
  35. m

    Data from: 2‐D materials for ultrascaled field-effect transistors: one...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 23, 2020
  36. m

    Polymer descriptor data set for machine learning prediction of specific heat...

    • archive.materialscloud.org
    Updated Jun 19, 2020
  37. m

    Tight-Binding Electronic Transport Application (TBETA) for graphene...

    • archive.materialscloud.org
    Updated Jun 23, 2020
  38. m

    AiiDA 1.0, a scalable computational infrastructure for automated...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Mar 23, 2020
  39. f

    FAIRsharing record for: Materials Cloud

    • fairsharing.org
    • catoblepas.oerc.ox.ac.uk
    Updated Jun 21, 2018
  40. m

    Data from: Low-frequency dielectric response of tetragonal perovskite...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Sep 2, 2020
  41. m

    A Standard Solid State Pseudopotentials (SSSP) library optimized for...

    • legacy-archive.materialscloud.org
    Updated Apr 30, 2020
  42. m

    TopoMat: a database of high-throughput first-principles calculations of...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated May 15, 2019
  43. m

    Predicting Product Distribution of Propene Dimerization in Nanoporous...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated May 5, 2017
  44. m

    Data from: Valley-Engineering Mobilities in Two-Dimensional Materials

    • legacy-archive.materialscloud.org
    Updated Oct 29, 2019
  45. m

    A Standard Solid State Pseudopotentials (SSSP) library optimized for...

    • legacy-archive.materialscloud.org
    Updated Jan 26, 2018
  46. m

    Data from: Building a consistent and reproducible database for adsorption...

    • legacy-archive.materialscloud.org
    Updated Dec 2, 2019
  47. m

    Barcodes for nanoporous materials

    • legacy-archive.materialscloud.org
    Updated Mar 14, 2017
  48. m

    Quantum ESPRESSO at the exascale

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Feb 17, 2020
  49. m

    Data from: Hubbard-corrected density functional perturbation theory with...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 28, 2020
  50. m

    Data from: High Dielectric Ternary Oxides from Crystal Structure Prediction...

    • legacy-archive.materialscloud.org
    • figshare.com
    • +1more
    Updated Jan 23, 2020
  51. m

    Data from: In Silico Design of Porous Polymer Networks: High Throughput...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated May 15, 2018
  52. m

    Data from: Koopmans-Compliant Functionals and Potentials and Their...

    • legacy-archive.materialscloud.org
    • figshare.com
    • +1more
    Updated Jan 9, 2020
  53. m

    Data from: Electronic structure calculations of twisted multi-layer graphene...

    • legacy-archive.materialscloud.org
    Updated May 4, 2020
  54. m

    Data from: Building a consistent and reproducible database for adsorption...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Jun 25, 2019
  55. m

    Data from: Two-dimensional materials from high-throughput computational...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Mar 21, 2018
  56. m

    Data from: Nonempirical hybrid functionals for band gaps of inorganic...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 7, 2020
  57. m

    Ab initio simulation of band-to-band tunneling FETs with single- and...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 11, 2019
  58. m

    Ab initio thermodynamics of liquid and solid water: supplemental materials

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Dec 4, 2018
  59. m

    Data from: A Cannibalistic Approach to Grand Canonical Crystal Growth

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 28, 2020
  60. m

    Data from: Relative Abundance of Z2 Topological Order in Exfoliable...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Nov 20, 2019
  61. m

    The JuDiT database of impurities embedded into a Topological Insulator

    • legacy-archive.materialscloud.org
    Updated Mar 25, 2020
  62. m

    Data from: Applicability of tail-corrections in the molecular simulations of...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Aug 21, 2019
  63. m

    Data from: Stable structures of exohedrally decorated C60-fullerenes

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Feb 2, 2020
  64. m

    Data from: Origin of high strength in the CoCrFeNiPd high-entropy alloy

    • legacy-archive.materialscloud.org
    Updated Apr 27, 2020
  65. m

    Data from: Can metal–organic frameworks be used for cannabis breathalyzers?

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Sep 2, 2019
  66. m

    Data from: Oxygen evolution reaction: Bifunctional mechanism breaking the...

    • legacy-archive.materialscloud.org
    Updated Apr 18, 2020
  67. m

    Data from: Comparison of computational methods for the electrochemical...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 25, 2019
  68. m

    Data from: Hamiltonian-Reservoir Replica Exchange and Machine Learning...

    • legacy-archive.materialscloud.org
    Updated Apr 2, 2020
  69. m

    Accurate Characterization of the Pore Volume in Microporous Crystalline...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated May 18, 2017
  70. m

    Energy-based Descriptors for Photo-Catalytically Active Metal-Organic...

    • legacy-archive.materialscloud.org
    Updated Feb 24, 2020
  71. m

    Data from: Rare-earth magnetic nitride perovskites

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 20, 2020
  72. m

    Data from: Molecular Dynamics Simulations of Crystal Nucleation from...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 28, 2020
  73. m

    Data from: Data-driven studies of magnetic two-dimensional materials

    • legacy-archive.materialscloud.org
    Updated May 20, 2019
  74. m

    Data from: Divalent Path to Enhance p-Type Conductivity in a SnO Transparent...

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Jan 20, 2020
  75. m

    Data from: High-throughput computational screening for solid-state Li-ion...

    • legacy-archive.materialscloud.org
    Updated Oct 28, 2019
  76. m

    Stress-dependence of generalized stacking fault energies: a DFT study

    • legacy-archive.materialscloud.org
    • search.datacite.org
    Updated Dec 17, 2019
  77. d

    A Standard Solid State Pseudopotentials (SSSP) library optimized for...

    • doi.org
    • legacy-archive.materialscloud.org
    • +1more
    Updated Nov 8, 2018
  78. t

    Materials Cloud, An Open Science Portal for FAIR Data Sharing

    • www.tissuepak.com
    mp4, jpeg
    Updated 2019年1月21日
  79. m

    Two-dimensional materials from high-throughput computational exfoliation of...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Dec 21, 2017
  80. m

    Data from: Charge transfer in LaVO3/LaTiO3 multilayers: Strain-controlled...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 17, 2019
  81. m

    Data from: Machine learning meets volcano plots: Computational discovery of...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Aug 1, 2018
  82. m

    Data from: Band gap of atomically precise graphene nanoribbons as a function...

    • dev-archive.materialscloud.org
    Updated Oct 28, 2019
  83. m

    Data from: Open-shell Non-benzenoid Nanographenes Containing Two Pairs of...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 25, 2019
  84. m

    Data from: Graphene Nanoribbons Derived From Zigzag Edge-Encased...

    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 29, 2019
  85. d

    Construction-materials in Cloud County, Kansas (NGMDB)

    • datadiscoverystudio.org
    • catalog.data.gov
    Updated Jan 1, 1951
  86. r

    Atom Probe Workbench version 1.0.0: An Australian cloud-based platform for...

    • researchdata.edu.au
    Updated Jan 22, 2014
  87. d

    Data from: Heat and charge transport in H2O at ice-giant conditions from ab...

    • doi.org
    • archive.materialscloud.org
    Updated Jul 13, 2020
  88. f

    FAIRsharing record for: Open Databases Integration for Materials Design

    • fairsharing.org
    Updated Oct 13, 2020
  89. d

    Data from: Mapping uncharted territory in ice from zeolite networks to ice...

    • dx.doi.org
    • legacy-archive.materialscloud.org
    • +1more
    Updated May 19, 2018
  90. The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous...

    • search.datacite.org
    • legacy-archive.materialscloud.org
    Updated 2018
  91. THE COMPOSITION OF THE H2CONTAINING ICE AND DUST ALONG THE LINE OF SIGHT TO...

    • archives.esac.esa.int
    fits
    Updated Jun 14, 1998
  92. d

    Mining the C-C Cross-Coupling Genome using Machine Learning

    • dx.doi.org
    • legacy-archive.materialscloud.org
    Updated Feb 23, 2019
  93. Data from: Graph Dynamical Networks for Unsupervised Learning of Atomic...

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  94. Cloud index fields, cloud motion fields, and supplementary material.

    • zenodo.org
    • figshare.com
    • +1more
    mp4, txt, tar, gif
    Updated Feb 20, 2019
  95. r

    Students’ Cloud Observations On-Line (S’COOL)

    • researchdata.edu.au
    Updated Oct 25, 2020
  96. Who's on First Gazetteer

    • console.cloud.google.com
    Updated Jan 9, 2020
  97. W

    METHODOLOGY FOR CALCULATING MATERIALS BALANCE FOR PARAHO DIRECT-HEATED OIL...

    • cloud.csiss.gmu.edu
    • data.amerigeoss.org
    • +1more
    pdf
    Updated Aug 8, 2019
  98. Supplementary Material for “LiveForen: Ensuring Live Forensic Integrity in...

    • search.datacite.org
    Updated Jan 14, 2019
  99. d

    Data from: Enhanced sampling of transition states

    • dx.doi.org
    • legacy-archive.materialscloud.org
    Updated Feb 28, 2019
  100. Dopant discovery in cuprous iodide

    • search.datacite.org
    • legacy-archive.materialscloud.org
    Updated 2019
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Materials Cloud (2020). Data-powered augmented volcano plots for homogeneous catalysis [Dataset]. http://doi.org/10.24435/materialscloud:s0-yx

Data from: Data-powered augmented volcano plots for homogeneous catalysis

Related Article
Dataset updated Aug 13, 2020
Dataset provided by
Materials Cloud
Description

Transitioning from small-scale to big-data studies has the potential to reveal new layers of intricacy that better facilitate and rationalize catalytic behavior. Given the computational resources available today, data-driven approaches can propel the next leap forward in catalyst design. Using a data-driven inspired workflow consisting of data generation, statistical analysis, and dimensionality reduction algorithms we explore trends surrounding the thermodynamics of a model hydroformylation reaction catalyzed by group 9 metals bearing phosphine ligands. Specifically, we introduce a type of “augmented” volcano plot, the energetic profile similarity (EPSim) map, as a means to easily visualize the similarity of each catalyst’s complete catalytic cycle energy profile to that of a hypothetical ideal reference profile without relying upon linear scaling relationships. In addition to quickly identifying catalysts that most closely match the ideal thermodynamic catalytic cycle energy profile, these maps also enable a more refined comparison of species lying closely in standard volcano plots. For the reaction studied here, they inherently uncover the presence of multiple sets of scaling relationships differentiated by metal type, where iridium catalysts follow distinct relationships than cobalt/rhodium catalysts and have profiles that more closely match the ideal thermodynamic profile. Reconstituted molecular volcano plots confirm the findings of the EPSim maps by showing that hydroformylation thermodynamics are governed by two distinct volcano shapes, one for iridium catalysts and a second for cobalt/rhodium species.

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