Name: Dataset Underpinning the Southampton Doctoral Thesis "Investigating Nanoscale Catalysts from Primary Growth to Catalytic Activity" Date: 2022-01-01 00:00:00 UTC
Description: Dataset Underpinning the Southampton Doctoral Thesis "Investigating Nanoscale Catalysts from Pri...
DOI: 10.5258/soton/d2092
Location: https://eprints.soton.ac.uk/467645/
Article: Extracting structural information of Au colloids at ultra-dilute concentrations: identification of growth during nanoparticle immobilization
Article: Controlling the Production of Acid Catalyzed Products of Furfural Hydrogenation by Pd/TiO 2
Article: Investigating nanoscale catalysts from primary growth to catalytic activity
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Name: Impact of nanoparticle-support interactions in co3o4/al2o3 catalysts for the preferential oxidation of carbon monoxide: Raw data for Nyathi et al., ACS Catal., 2019 (10.1021/acscatal.9b00685) Date: 2019-06-28 00:00:00 UTC
Description: Impact of nanoparticle-support interactions in co3o4/al2o3 catalysts for the preferential oxidat...
DOI: 10.25375/uct.8332652
Location: https://zivahub.uct.ac.za/articles/Impact_of_nanoparticle-support_interactions_in_co3o4_al2o3_catalysts_for_the_preferential_oxidation_of_carbon_monoxide_Raw_data_for_Nyathi_et_al_ACS_Catal_2019_10_1021_acscatal_9b00685_/8332652
Article: Impact of Nanoparticle–Support Interactions in Co3O4/Al2O3 Catalysts for the Preferential Oxidation of Carbon Monoxide
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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 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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