Name: Investigating the speciation of hydrocarbonaceous deposits formed during oxidative dehydrogenation of propane Date: 2021-07-13 00:00:00 UTC
Description: Propene plays an important role in various petro-chemical applications, such as the production o...
DOI: 10.5286/isis.e.90681467
Location: https://data.isis.stfc.ac.uk/doi/STUDY/103195237/
Article: Investigation of MoOx/Al2O3 under Cyclic Operation for Oxidative and Non-Oxidative Dehydrogenation of Propane
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Name: Improved lignin conversion via selective cleavage of interunit C-C bonds to maximise the monomer yield Date: 2022-06-15 00:00:00 UTC
Description: We request 9 days on TOSCA to carry out inelastic neutron scattering (INS) studies of the adsorp...
DOI: 10.5286/isis.e.rb1910009-1
Location: https://data.isis.stfc.ac.uk/doi/STUDY/103215300/
Article: Control of zeolite microenvironment for propene synthesis from methanol
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Name: INS study of multifunctional zeolites for catalytic conversion of methanol to propene Date: 2023-03-19 00:00:00 UTC
Description: Efficient synthesis of light olefins from renewable resources remains a major challenge. We requ...
DOI: 10.5286/isis.e.rb2010255-1
Location: https://data.isis.stfc.ac.uk/doi/INVESTIGATION/109983314/
Article: Control of zeolite microenvironment for propene synthesis from methanol
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Name: INS Studies of Olefin Reactivity in HZSM-5 Zeolite Catalysts Date: 2022-03-24 00:00:00 UTC
Description: This proposal looks at the reactivity of propene in a commercial ZSM-5 zeolite catalyst. It buil...
DOI: 10.5286/isis.e.101133845
Location: https://data.isis.stfc.ac.uk/doi/study/101225098
Article: Studies of propene conversion over H-ZSM-5 demonstrate the importance of propene as an intermediate in methanol-to-hydrocarbons chemistry
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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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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: 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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