Name: Table S3: Reaction energies (in kcal mol−1) of reaction 1–20 calculated by 24 quantum mechanics methods Date: 2020-05-20 00:00:00 UTC
Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho...
DOI: 10.7717/peerj-pchem.8/supp-4
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-4
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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Name: Table S4: Errors of reaction energies (in kcal mol−1) of reaction 1–20, relative to the CCSD(T)/aug-cc-pVTZ results Date: 2020-05-20 00:00:00 UTC
Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho...
DOI: 10.7717/peerj-pchem.8/supp-5
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-5
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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Name: Table S5: Mean signed errors, standard deviations, maximum errors and minimum errors along with their reaction number (Rxn No.) of reaction energies (in kcal mol<sup>−1</sup>) of reaction 1–20 Date: 2020-05-20 00:00:00 UTC
Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho...
DOI: 10.7717/peerj-pchem.8/supp-6
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-6
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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Name: Table S6: Absolute errors, mean absolute errors and standard deviations of reaction energies (in kcal mol−1) of reaction 1–20. The absolute errors are given relative to the CCSD(T)/aug-cc-pVTZ results Date: 2020-05-20 00:00:00 UTC
Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho...
DOI: 10.7717/peerj-pchem.8/supp-7
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-7
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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Name: Materials Data on YAlO3 by Materials Project Date: 2020-07-16 00:00:00 UTC
Description: YAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space grou...
DOI: 10.17188/1207439
Location: https://materialsproject.org/materials/mp-3792/
Article: PrFeO 3 Photocathodes Prepared Through Spray Pyrolysis
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Name: Supplementary material from "Cation-doping strategies for tuning of zirconia acid–base properties" Date: 2022-02-12 00:00:00 UTC
Description: The role of Y-, Ca- and Ce-doping of cubic zirconia (c-ZrO<sub>2</sub>) (111) surface on its aci...
DOI: 10.6084/m9.figshare.c.5839296
Location: https://figshare.com/collections/Supplementary_material_from_Cation-doping_strategies_for_tuning_of_zirconia_acid_base_properties_/5839296
Article: Cation-doping strategies for tuning of zirconia acid–base properties
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Name: Supplementary material from "Transition metal chalcogenide bifunctional catalysts for chemical recycling by plastic hydrocracking: a single-source precursor approach" Date: 2022-03-09 00:00:00 UTC
Description: Sulfided nickel, an established hydrocracking and hydrotreating catalyst for hydrocarbon refinin...
DOI: 10.6084/m9.figshare.c.5885272
Location: https://figshare.com/collections/Supplementary_material_from_Transition_metal_chalcogenide_bifunctional_catalysts_for_chemical_recycling_by_plastic_hydrocracking_a_single-source_precursor_approach_/5885272
Article: Transition metal chalcogenide bifunctional catalysts for chemical recycling by plastic hydrocracking: a single-source precursor approach
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Name: UK Catalysis Hub App (UKCHApp) Source Code Date: 2021-12-15 00:00:00 UTC
Description: Source code for Designing a data infrastructure for catalysis science aligned to FAIRdata principles
DOI:
Location: https://github.com/UK-Catalysis-Hub/ukcathubapp
Article: Designing a data infrastructure for catalysis science aligned to FAIR data principles
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Name: XAS Workflow Demo: Source Code Date: 2022-02-02 00:00:00 UTC
Description: Source Code for A Workflow Demonstrator for Processing Catalysis Research Data
DOI:
Location: https://github.com/UK-Catalysis-Hub/XAS-Workflow-Demo
Article: A Workflow Demonstrator for Processing Catalysis Research Data
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Name: QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y: data Date: 2020-01-01 00:00:00 UTC
Description: The dataset presented is associated with a computational investigation of how a crucial intermed...
DOI: 10.17035/d.2020.0122278013
Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/122278013
Article: QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y
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