Name: Recyclable Solid Catalyst for Deoxydehydration Date: 2015-12-22 18:08:00 UTC
Description: files for publication including article proof, suplementary data, athena files and origin files
DOI:
Location: https://rcahdrive.rc-harwell.ac.uk/index.php/s/mr7vqRCWcphIFUC?path=%2Facscatal.5b01936
Article: ReOx/TiO2: A Recyclable Solid Catalyst for Deoxydehydration
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Name: Molybdenum Species Evolution during Non‐Oxidative Dehydroaromatization Date: 2018-09-18 11:53:00 UTC
Description: zip file containing data supporting publication
DOI:
Location: https://rcahdrive.rc-harwell.ac.uk/index.php/s/mr7vqRCWcphIFUC?path=%2Fcctc201801299
Article: Determination of Molybdenum Species Evolution during Non‐Oxidative Dehydroaromatization of Methane and its Implications for Catalytic Performance
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Name: 1520464 Date: 2018-01-01 00:00:00 UTC
Description: NOx emissions from the energy and transport sectors represent a major hazard to human health and...
DOI: 10.5286/isis.e.63530347
Location: https://data.isis.stfc.ac.uk/doi/INVESTIGATION/63530347/
Article: Comparing ammonia diffusion in NH3-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study
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Name: 1400035 Date: 2016-04-01 00:00:00 UTC
Description: Total scattering neutron diffraction will be used to measure the local structure of adsorbate la...
DOI: 10.5286/isis.e.55381096
Location: https://data.isis.stfc.ac.uk/doi/INVESTIGATION/55381096/
Article: The reaction of formic acid with Raney TM copper
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Name: Studies of propene formation by gasoline cracking in steamed ZSM-5 by INS Date: 2019-01-01 00:00:00 UTC
Description: Fluidised Catalytic Cracking (FCC) units (shown below) are one of the major conversion units in ...
DOI: 10.5286/isis.e.rb1620408
Location: https://data.isis.stfc.ac.uk/doi/STUDY/103199766/
Article: Low-temperature studies of propene oligomerization in ZSM-5 by inelastic neutron scattering spectroscopy
Article: The application of neutron scattering to investigate hydrocarbon conversion over zeolite catalysts.
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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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