Name: Supporting information for The Critical Role of βPdZn Alloy in Pd/ZnO Catalysts for the Hydrogenation of Carbon Dioxide to Methanol Date: 2022-04-20 00:00:00 UTC
Description: More detailed information about catalyst preparation (section 1) and characterization (section 2...
DOI:
Location: https://pubs.acs.org/doi/suppl/10.1021/acscatal.2c00552/suppl_file/cs2c00552_si_001.pdf
Article: The Critical Role of βPdZn Alloy in Pd/ZnO Catalysts for the Hydrogenation of Carbon Dioxide to Methanol
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Name: Supporting information for: Supporting Information: Controlling Structural Transitions in AuAg Nanoparticles Through Precise Compositional Design Date: 2016-10-19 00:00:00 UTC
Description: Detailed structural analysis for the non-DSD transitions between CO and Ih of Ag1@Au146, Ag13@Au...
DOI:
Location: https://pubs.acs.org/doi/suppl/10.1021/acs.jpclett.6b02181/suppl_file/jz6b02181_si_001.pdf
Article: Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design
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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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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 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: The Influence of Composition and Chemical Arrangement on the Kinetic Stability of 147-Atom Au–Ag Bimetallic Nanoclusters: Supporting Information Date: 2015-09-17 00:00:00 UTC
Description: Figures S1–S4: total internal energy as a function of temperature for varying nanocluster arra...
DOI:
Location: https://pubs.acs.org/doi/suppl/10.1021/acs.jpcc.5b03577/suppl_file/jp5b03577_si_001.pdf
Article: Influence of Composition and Chemical Arrangement on the Kinetic Stability of 147-Atom Au–Ag Bimetallic Nanoclusters
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Name: ae8b00873_si_001.pdf Date: 2018-09-21 00:00:00 UTC
Description: Supplementary data for Electrochemical Synthesis of Nanostructured Metal-Doped Titanates and Inv...
DOI:
Location: https://pubs.acs.org/doi/suppl/10.1021/acsaem.8b00873/suppl_file/ae8b00873_si_001.pdf?cookieSet=1
Article: Electrochemical Synthesis of Nanostructured Metal-Doped Titanates and Investigation of Their Activity as Oxygen Evolution Photoanodes
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