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Name: ycsr_a_11695575_sm0001.pdf Date: 2014-12-03 00:00:00 UTC Description: Supplementary data for Development and characterization of thermally stable supported V–W–TiO2 c... DOI: Location: https://s3-eu-west-1.amazonaws.com/pstorage-tf-iopjsd8797887/7556059/ycsr_a_11695575_sm0001.pdf Article: Development and characterization of thermally stable supported V–W–TiO2 catalysts for mobile NH3–SCR applications
Name: Supplementary material from "Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors" Date: 2020-07-06 00:00:00 UTC Description: Circular economy emphasizes the idea of transforming products involving economic growth and impr... DOI: 10.6084/m9.figshare.c.5007785.v1 Location: https://rs.figshare.com/collections/Supplementary_material_from_Biomass_hydrodeoxygenation_catalysts_innovation_from_atomistic_activity_predictors_/5007785 Article: Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors
Name: Enlighten2 PyMOL plugin c Date: 2020-10-15 00:00:00 UTC Description: The Enlighten2 PyMOL plugin code can be downloaded directly from the project website (https://en... DOI: Location: https://enlighten2.github.io/ Article: Enlighten2: molecular dynamics simulations of protein–ligand systems made accessible
Name: Numerical data and further representations on descriptors correlation from Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors Date: 2020-01-01 00:00:00 UTC Description: Circular economy emphasizes the idea of transforming products involving economic growth and impr... DOI: 10.6084/m9.figshare.12429290 Location: https://rs.figshare.com/articles/Numerical_data_and_further_representations_on_descriptors_correlation_from_Biomass_hydrodeoxygenation_catalysts_innovation_from_atomistic_activity_predictors/12429290 Article: Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors
Name: Supplementary information final from Methanol photo-reforming with water on pure titania for hydrogen production Date: 2020-01-01 00:00:00 UTC Description: Methanol photo-reforming with water on pure titania for hydrogen production DOI: 10.6084/m9.figshare.12376925.v1 Location: https://rs.figshare.com/articles/Supplementary_information_final_from_Methanol_photo-reforming_with_water_on_pure_titania_for_hydrogen_production/12376925/1 Article: Methanol photo-reforming with water on pure titania for hydrogen production
Name: Supplementary material from "Methanol photo-reforming with water on pure titania for hydrogen production" Date: 2020-01-01 00:00:00 UTC Description: The behaviour of titania for the photo-reforming of methanol with water at ambient temperature h... DOI: 10.6084/m9.figshare.c.4994573 Location: https://rs.figshare.com/collections/Supplementary_material_from_Methanol_photo-reforming_with_water_on_pure_titania_for_hydrogen_production_/4994573 Article: Methanol photo-reforming with water on pure titania for hydrogen production
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