Name: pnas.1918936117.sapp.pdf Date: 2020-03-09 00:00:00 UTC
Description: Supporting Information Appendix (PDF)
DOI:
Location: https://www.pnas.org/doi/suppl/10.1073/pnas.1918936117/suppl_file/pnas.1918936117.sapp.pdf
Article: Visualizing the protons in a metalloenzyme electron proton transfer pathway
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Name: multiscale-simulations-identify-origins-of-differential-carbapenem-hydrolysis-by-the-oxa-48-b-lactamase.pdf Date: 2021-11-17 00:00:00 UTC
Description: Related Article: Hirvonen, Viivi, Moshe Weizmann, Tal, Mulholland, Adrian, Spencer, James, van d...
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Location: https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61941b2c78db4e814910ae72/original/multiscale-simulations-identify-origins-of-differential-carbapenem-hydrolysis-by-the-oxa-48-b-lactamase.pdf
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Name: c5cc08956e-u1_hi-res.gif Date: 2016-01-01 00:00:00 UTC
Description: Supplementary data for Room temperature methoxylation in zeolites: insight into a key step of th...
DOI:
Location: https://pubs.rsc.org/image/article/2016/CC/c5cc08956e/c5cc08956e-u1_hi-res.gif
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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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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 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 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
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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 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
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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 S1: Coordinates of 29 molecules optimized at the B3LYP/6-311+G(d) level Date: 2020-05-20 00:00:00 UTC
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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: Supporting Information for Adv. Energy Mater., DOI: 10.1002/aenm.202201131 Date: 2022-10-03 00:00:00 UTC
Description: Supplementary data to article
DOI:
Location: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Faenm.202201131&file=aenm202201131-sup-0001-SuppMat.pdf
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