Name: aic15095-sup-0001-suppinfo01.doc Date: 2015-12-28 00:00:00 UTC
Description: Supplementary data for Probing pore blocking effects on multiphase reactions within porous catal...
DOI:
Location: https://aiche.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Faic.15095&file=aic15095-sup-0001-suppinfo01.doc&cookieSet=1
Article: Probing pore blocking effects on multiphase reactions within porous catalyst particles using a discrete model
|
Name: aic15415-sup-0001-suppinfo01.doc Date: 2016-07-27 00:00:00 UTC
Description: Supplementary data for Influence of catalyst pore network structure on the hysteresis of multiph...
DOI:
Location: https://aiche.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Faic.15415&file=aic15415-sup-0001-suppinfo01.doc&cookieSet=1
Article: Influence of catalyst pore network structure on the hysteresis of multiphase reactions
|
Name: aic16687-sup-0001-FigureS1.doc Date: 2019-06-26 00:00:00 UTC
Description: Supplementary data for Optimizing catalyst pore network structure in the presence of deactivatio...
DOI:
Location: https://aiche.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Faic.16687&file=aic16687-sup-0001-FigureS1.doc&cookieSet=1
Article: Optimizing catalyst pore network structure in the presence of deactivation by coking
|
Name: Structured Ni@NaA Zeolite supported on SiC Foam Catalyst for Catalytic CO2 Methanation Supporting Information (SI) Date: 2020-08-05 00:00:00 UTC
Description: Figure S1 Scheme of the experimental rig for catalytic CO2 methanation. Figure S2. H2 pulse che...
DOI:
Location: https://aiche.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Faic.17007&file=aic17007-sup-0001-supinfo.docx
Article: Structured Ni@NaA zeolite supported on silicon carbide foam catalysts for catalytic carbon dioxide methanation
|
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
|
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
|
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
|