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
|
Name: Materials Data on YAlO3 by Materials Project Date: 2020-07-16 00:00:00 UTC
Description: YAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space grou...
DOI: 10.17188/1207439
Location: https://materialsproject.org/materials/mp-3792/
Article: PrFeO 3 Photocathodes Prepared Through Spray Pyrolysis
|
Name: UK Catalysis Hub App (UKCHApp) Source Code Date: 2021-12-15 00:00:00 UTC
Description: Source code for Designing a data infrastructure for catalysis science aligned to FAIRdata principles
DOI:
Location: https://github.com/UK-Catalysis-Hub/ukcathubapp
Article: Designing a data infrastructure for catalysis science aligned to FAIR data principles
|
Name: supplementary (supplementary) for article Date: 2017-04-05 00:00:00 UTC
Description: [21] CCDC 1523645 (1) and 1523646 (2) contain the supplementarycrystallographic data for this pa...
DOI:
Location: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fange.201701745&file=ange201701745-sup-0001-misc_information.pdf
Article: Phosphasalen Indium Complexes Showing High Rates and Isoselectivities in rac-Lactide Polymerizations
|
Name: supplementary (supplementary) for article Date: 2020-12-09 00:00:00 UTC
Description: [20] CCDC (Deposition Numbers 2021075, 2021076, 2021077, and2021078 contain the supplementary cr...
DOI:
Location: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fange.202011839&file=ange202011839-sup-0001-cif.zip
Article: Approaching a “Naked” Boryl Anion: Amide Metathesis as a Route to Calcium, Strontium, and Potassium Boryl Complexes
|
Name: supplementary (supplementary) for article Date: 2020-12-09 00:00:00 UTC
Description: [20] CCDC (Deposition Numbers 2021075, 2021076, 2021077, and2021078 contain the supplementary cr...
DOI:
Location: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fange.202011839&file=ange202011839-sup-0001-misc_information.pdf
Article: Approaching a “Naked” Boryl Anion: Amide Metathesis as a Route to Calcium, Strontium, and Potassium Boryl Complexes
|
Name: supplementary (supplementary) for article Date: 2022-02-19 00:00:00 UTC
Description: Data Availability Statement The data that support the findings of this study are avail...
DOI:
Location: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fsmll.202107020&file=smll202107020-sup-0001-SuppMat.pdf
Article: Low‐Temperature Exsolution of Ni–Ru Bimetallic Nanoparticles from A‐Site Deficient Double Perovskites
|