Name: 1520464 Date: 2018-01-01 00:00:00 UTC
Description:
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
|
Name: Iron Negishi mechanistic NatCat 2018 Date: 2018-12-31 00:00:00 UTC
Description: Data supporting Nature Catalysis paper
DOI: 10.5523/BRIS.1KP2F62X3KLB02MFZ2QYMCMXMX
Location: https://data.bris.ac.uk/data/dataset/1kp2f62x3klb02mfz2qymcmxmx/
Article: The highly surprising behaviour of diphosphine ligands in iron-catalysed Negishi cross-coupling
|
Name: 1400035 Date: 2016-04-01 00:00:00 UTC
Description:
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
|
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
|
Name: Electrocatalytic Site Activity Enhancement via Orbital Overlap in A2MnRuO7 (A = Dy3+, Ho3+, Er3+) Pyrochlore Nanostructures Date: 2021-01-07 00:00:00 UTC
Description: This data folder corresponds to the study of the electrochemical behavior of A2MnRuO7 (A = Dy, H...
DOI:
Location: https://data.bris.ac.uk/datasets/2ziu8eflfw7zv25mc8j4h80jfl/2ziu8eflfw7zv25mc8j4h80jfl.zip
Article: Electrocatalytic Site Activity Enhancement via Orbital Overlap in A2MnRuO7 (A = Dy3+, Ho3+, and Er3+) Pyrochlore Nanostructures
|
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
|
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
|
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
|
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 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
|