Name: AAC.00564-19-s0001.pdf Date: 2019-09-23 00:00:00 UTC
Description: Supplementary data for Molecular Basis of Class A β-Lactamase Inhibition by Relebactam
DOI:
Location: https://aac.asm.org/content/aac/suppl/2019/09/12/AAC.00564-19.DCSupplemental/AAC.00564-19-s0001.pdf
Article: Molecular Basis of Class A β-Lactamase Inhibition by Relebactam
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Name: 2190-4286-10-191-S1.pdf Date: 2019-09-25 00:00:00 UTC
Description: Supplementary data for The influence of porosity on nanoparticle formation in hierarchical alumi...
DOI:
Location: https://www.beilstein-journals.org/bjnano/content/supplementary/2190-4286-10-191-S1.pdf
Article: The influence of porosity on nanoparticle formation in hierarchical aluminophosphates
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Name: Supplementary The Detection of Monoclinic Zirconia and Non-Uniform 3D Crystallographic Strain in a Re-Oxidized Ni-YSZ Solid Oxide Fuel Cell Anode Date: 2020-10-16 00:00:00 UTC
Description: Figure S1: Full profile analysis using the Rietveld method for the mean diffraction pattern extr...
DOI:
Location: https://www.mdpi.com/2073-4352/10/10/941/s1
Article: The Detection of Monoclinic Zirconia and Non-Uniform 3D Crystallographic Strain in a Re-Oxidized Ni-YSZ Solid Oxide Fuel Cell Anode"
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Name: Cycling Rate-Induced Spatially-Resolved Heterogeneities in Commercial Cylindrical Li-Ion Batteries: Datasets Date: 2021-09-16 00:00:00 UTC
Description: Sinogram XRD-CT data used in the manuscript entitled "Cycling Rate-Induced Spatially-Resolved He...
DOI: 10.5281/zenodo.5172980
Location: https://zenodo.org/record/5172980
Article: Cycling Rate‐Induced Spatially‐Resolved Heterogeneities in Commercial Cylindrical Li‐Ion Batteries
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Name: DLSR datasets Date: 2020-11-20 00:00:00 UTC
Description: Simulated and experimental xrd-ct datasets used for the Topas implementation of the DLSR algorithm
DOI: 10.5281/zenodo.4059828
Location: https://zenodo.org/record/4059828
Article: DLSR: a solution to the parallax artefact in X-ray diffraction computed tomography data
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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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