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1197 data objects found

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Name: Tuning of catalytic sites in Pt/TiO2 catalysts for chemoselective hydrogenation of 3-nitrostyrene Date: 2019-09-16 00:00:00 UTC Description: The dataset contains the raw data of XPS, STEM, XAS, GC and CO DRIFT analysis of the Pt/TiO2 cat... DOI: 10.17035/d.2019.0079744472 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/79744472?auxfun=&lang=en_GB Article: Tuning of catalytic sites in Pt/TiO2 catalysts for the chemoselective hydrogenation of 3-nitrostyrene
Name: The crystal structure of engineered cytochrome c peroxidase from Saccharomyces cerevisiae with a Trp51 to S-Trp51 modification Date: 2021-06-16 00:00:00 UTC Description: The crystal structure of engineered cytochrome c peroxidase from Saccharomyces cerevisiae with a... DOI: 10.2210/pdb6y1t/pdb Location: https://www.rcsb.org/structure/6Y1T Article: A Noncanonical Tryptophan Analogue Reveals an Active Site Hydrogen Bond Controlling Ferryl Reactivity in a Heme Peroxidase
Name: The crystal structure of engineered cytochrome c peroxidase from Saccharomyces cerevisiae with Trp51 to S-Trp51 and Trp191Phe modifications Date: 2021-06-16 00:00:00 UTC Description: The crystal structure of engineered cytochrome c peroxidase from Saccharomyces cerevisiae with T... DOI: 10.2210/pdb6y2y/pdb Location: https://www.rcsb.org/structure/6Y2Y Article: A Noncanonical Tryptophan Analogue Reveals an Active Site Hydrogen Bond Controlling Ferryl Reactivity in a Heme Peroxidase
Name: The application of QENS to investigate the methanol-to-gasoline reaction over ZSM-5 Date: 2016-10-04 00:00:00 UTC Description: This proposal requests 6 days of OSIRIS time to conduct QENS measurements on commercial zeolite ... DOI: 10.5286/isis.e.82353034 Location: https://data.isis.stfc.ac.uk/doi/INVESTIGATION/82353034
Name: The application of INS to investigate the methanol-to-gasoline reaction over ZSM-5 Date: 2016-04-14 00:00:00 UTC Description: As part of a UK Catalysis Hub initiative in Catalyst Design involving a team of academic and ind... DOI: 10.5286/isis.e.79110599 Location: https://data.isis.stfc.ac.uk/doi/INVESTIGATION/79110599/ Article: Application of Inelastic Neutron Scattering to the Methanol-to-Gasoline Reaction Over a ZSM-5 Catalyst
Name: The application of INS to investigate the methanol-to-gasoline reaction over ZSM-5 Date: 2016-09-16 00:00:00 UTC Description: We propose to use MERLIN to measure INS from commercial zeolite catalyst samples extracted from ... DOI: 10.5286/isis.e.82355314 Location: https://data.isis.stfc.ac.uk/doi/INVESTIGATION/82355314/
Name: The Influence of Composition and Chemical Arrangement on the Kinetic Stability of 147-Atom Au–Ag Bimetallic Nanoclusters: Supporting Information Date: 2015-09-17 00:00:00 UTC Description: Figures S1–S4: total internal energy as a function of temperature for varying nanocluster arra... DOI: Location: https://pubs.acs.org/doi/suppl/10.1021/acs.jpcc.5b03577/suppl_file/jp5b03577_si_001.pdf Article: Influence of Composition and Chemical Arrangement on the Kinetic Stability of 147-Atom Au–Ag Bimetallic Nanoclusters
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
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
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