Name: nb5289.pptx Date: 2020-11-20 00:00:00 UTC
Description: Supplementary data for DLSR: a solution to the parallax artefact in X-ray diffraction computed t...
DOI:
Location: https://publcif.iucr.org/services/tools/figs/art2ppt.php?coedid=nb5289
Article: DLSR: a solution to the parallax artefact in X-ray diffraction computed tomography data
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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: 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 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 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 S2: Molecular energies of molecular No.1 (M1) to molecular No.29 (M29) (in kcal mol−1) calculated by 24 QM methods using the structure optimized at the B3LYP/6-311+G(d) level as starting structures 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-3
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-3
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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Name: Table S1: Coordinates of 29 molecules optimized at the B3LYP/6-311+G(d) level 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-2
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-2
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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Name: Supplementary information files for The Influence of Phase Purity on the Stability of Pt/LaAlO3 Catalysts in the Aqueous Phase Reforming of Glycerol Supplementary Information Date: 2022-01-01 00:00:00 UTC
Description: Supplementary information files for The Influence of Phase Purity on the Stability of Pt/LaAlO3 ...
DOI: 10.17028/rd.lboro.21572907.v1
Location: https://repository.lboro.ac.uk/articles/dataset/Supplementary_information_files_for_The_Influence_of_Phase_Purity_on_the_Stability_of_Pt_LaAlO3_Catalysts_in_the_Aqueous_Phase_Reforming_of_Glycerol_Supplementary_Information/21572907/1
Article: The influence of phase purity on the stability of Pt/LaAlO3 catalysts in the aqueous phase reforming of glycerol
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Name: Supplementary information files for Evaluating the Activity and Stability of Perovskite LaMO3-Based Pt Catalysts in the Aqueous Phase Reforming of Glycerol Date: 2022-01-01 00:00:00 UTC
Description: Supplementary information files for Evaluating the Activity and Stability of Perovskite LaMO3-Ba...
DOI: 10.17028/rd.lboro.19714528.v1
Location: https://repository.lboro.ac.uk/articles/dataset/Supplementary_information_files_for_Evaluating_the_Activity_and_Stability_of_Perovskite_LaMO3-Based_Pt_Catalysts_in_the_Aqueous_Phase_Reforming_of_Glycerol/19714528/1
Article: Evaluating the Activity and Stability of Perovskite LaMO3-Based Pt Catalysts in the Aqueous Phase Reforming of Glycerol
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Name: Supplemental Information 1: Molecular xyz coordinates 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-1
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-1
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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