Institute of Climate and Energy Systems

Institute of Climate and Energy Systems (ICE) - Troposphere (ICE-3)

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21 to 30 of 1,896 Results

Replication Data for: Effect of the alkoxy radical chemistry on the ozone formation from anthropogenic organic compounds investigated in chamber experiments Sep 27, 2024 Vereecken, Luc, 2024, "Replication Data for: Effect of the alkoxy radical chemistry on the ozone formation from anthropogenic organic compounds investigated in chamber experiments", https://doi.org/10.26165/JUELICH-DATA/J2LHTQ, Jülich DATA, V1 Quantum chemical data used for the theoretical kinetic data, including geometries and vibrational wavenumbers at the M06-2X-D3/aug-cc-pVTZ levels of theor, and energies at methodologies up to CCSD(T)/aug-cc-pVTZ
SI_hexane.txt Sep 27, 2024 - Replication Data for: Effect of the alkoxy radical chemistry on the ozone formation from anthropogenic organic compounds investigated in chamber experiments Plain Text - 3.8 MB - SHA-256: ab8fbf94d916f904de68371c9466f5f1f40f4e96215fc5f6c34dbfe5f82016d9 Quantum chemical data: geometries, wavenumbers, rotational constants, energies.
Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ? Sep 17, 2024 Vereecken, Luc, 2024, "Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?", https://doi.org/10.26165/JUELICH-DATA/ZGIZV3, Jülich DATA, V1 Quantum chemical data used for the theoretical kinetic data, including geometries and vibrational wavenumbers at the M06-2X-D3/aug-cc-pVTZ and M06-2X/aug-cc-pVTZ levels of theory, and energies at methodologies up to CCSD(T)/aug-cc-pVTZ
QCdata.txt Sep 17, 2024 - Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ? Plain Text - 1.8 MB - SHA-256: 20ffded5e3764888b95104ada3b9c7fe6fefcbf6bcdbd19d3e2c5eb48e1a54b6 Quantum chemical data: geometries, wavenumbers, rotational constants, energies.
Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential " Mar 5, 2024 Baker, Yarê; Kang, Sungah; Wang, Hui; Wu, Rongrong; Xu, Jian; Zanders, Annika; He, Quanfu; Hohaus, Thorsten; Ziehm, Till; Geretti, Veronica; Bannan, Thomas J.; O'Meara, Simon P.; Voliotis, Aristeidis; Hallquist, Mattias; McFiggans, Gordon; Zorn, Sören R.; Wahner, Andreas; Mentel, Thomas, 2024, "Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential "", https://doi.org/10.26165/JUELICH-DATA/R8ITFF, Jülich DATA, V1 Supplementary data for the manuscript "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential" The dataset includes: -Data necessary to reproduce all Figures found in the manuscript -Overview of steady state...
Fig02_Timeseries_Experiment1.txt Mar 5, 2024 - Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential " Plain Text - 439.2 KB - SHA-256: 00d015dca0c72affea0b32f75727c64719f0eb459fb6103cbdb66754ae2e5b85 Timestamp in form of DD.MM.YYYY hh:mm and as unix seconds since 1970. NO3-CIMS data normalized with reagent ion, and reagent ion dimer. Br-CIMS data normalized with TIC. a-Pinene measurement with PTR-MS. CO measurement with a Cavity Ringdown Spectrometer (Picarro), O3 measure...
Fig03_modelHO2_vs_BrHO2signal.txt Mar 5, 2024 - Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential " Plain Text - 513 B - SHA-256: f3b256f4b3e53c8ee4abca66494582426dc7205f38c56a6d952ed81a8a339b26 Steady-state modelled HO2 concentration plotted against BrHO2 signal for Exp2. BrHO2 signal normalized with reagent ion and reagent ion water cluster, signal corrected by background signal.
Fig04_Change_Product_Classes_high_HO2_relative_to_low_HO2.txt Mar 5, 2024 - Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential " Plain Text - 191 B - SHA-256: 6f90d971be35d8beb759522b5515083439e2d4b79d6bcc2bae45b41bb51ccf96 Relative change in product classes in high HO2/RO2 compared to low HO2/RO2 condition. Unseeded experiments, all data for comparison normalized with a-pinene OH turnover.
Fig05_Contribution_of_Product_Classes.txt Mar 5, 2024 - Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential " Plain Text - 340 B - SHA-256: 4d7dbecba41a861e775435330e9a7ff1d5579c3075106ef658b5fe36e403cf54 Contribution of product classes in low HO2/RO2 and high HO2/RO2 case in the unseeded experiments.
Fig06_Change_in_Monomers_high_HO2_relative_to_low_HO2_case.txt Mar 5, 2024 - Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential " Plain Text - 164 B - SHA-256: 795b0515e4d435d0fdcac3a106b7cf2db1683dc93e09953964e55c576c937ddd Relative change in HOM-Monomer families in high HO2/RO2 compared to low HO2/RO2 condition. Unseeded experiments, all data for comparison normalized with a-pinene OH turnover.

Replication Data for: Effect of the alkoxy radical chemistry on the ozone formation from anthropogenic organic compounds investigated in chamber experiments

Sep 27, 2024

Vereecken, Luc, 2024, "Replication Data for: Effect of the alkoxy radical chemistry on the ozone formation from anthropogenic organic compounds investigated in chamber experiments", https://doi.org/10.26165/JUELICH-DATA/J2LHTQ, Jülich DATA, V1

Quantum chemical data used for the theoretical kinetic data, including geometries and vibrational wavenumbers at the M06-2X-D3/aug-cc-pVTZ levels of theor, and energies at methodologies up to CCSD(T)/aug-cc-pVTZ

SI_hexane.txt

Sep 27, 2024 - Replication Data for: Effect of the alkoxy radical chemistry on the ozone formation from anthropogenic organic compounds investigated in chamber experiments

Plain Text - 3.8 MB - SHA-256: ab8fbf94d916f904de68371c9466f5f1f40f4e96215fc5f6c34dbfe5f82016d9

Quantum chemical data: geometries, wavenumbers, rotational constants, energies.

Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?

Sep 17, 2024

Vereecken, Luc, 2024, "Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?", https://doi.org/10.26165/JUELICH-DATA/ZGIZV3, Jülich DATA, V1

Quantum chemical data used for the theoretical kinetic data, including geometries and vibrational wavenumbers at the M06-2X-D3/aug-cc-pVTZ and M06-2X/aug-cc-pVTZ levels of theory, and energies at methodologies up to CCSD(T)/aug-cc-pVTZ

QCdata.txt

Sep 17, 2024 - Replication Data for: H-shift and Cyclization Reactions in Unsaturated Alkylperoxy Radicals near Room Temperature: propagating or terminating autoxidation ?

Plain Text - 1.8 MB - SHA-256: 20ffded5e3764888b95104ada3b9c7fe6fefcbf6bcdbd19d3e2c5eb48e1a54b6

Quantum chemical data: geometries, wavenumbers, rotational constants, energies.

Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential "

Mar 5, 2024

Baker, Yarê; Kang, Sungah; Wang, Hui; Wu, Rongrong; Xu, Jian; Zanders, Annika; He, Quanfu; Hohaus, Thorsten; Ziehm, Till; Geretti, Veronica; Bannan, Thomas J.; O'Meara, Simon P.; Voliotis, Aristeidis; Hallquist, Mattias; McFiggans, Gordon; Zorn, Sören R.; Wahner, Andreas; Mentel, Thomas, 2024, "Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential "", https://doi.org/10.26165/JUELICH-DATA/R8ITFF, Jülich DATA, V1

Supplementary data for the manuscript "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential" The dataset includes: -Data necessary to reproduce all Figures found in the manuscript -Overview of steady state...

Fig02_Timeseries_Experiment1.txt

Mar 5, 2024 - Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential "

Plain Text - 439.2 KB - SHA-256: 00d015dca0c72affea0b32f75727c64719f0eb459fb6103cbdb66754ae2e5b85

Timestamp in form of DD.MM.YYYY hh:mm and as unix seconds since 1970. NO3-CIMS data normalized with reagent ion, and reagent ion dimer. Br-CIMS data normalized with TIC. a-Pinene measurement with PTR-MS. CO measurement with a Cavity Ringdown Spectrometer (Picarro), O3 measure...

Fig03_modelHO2_vs_BrHO2signal.txt

Mar 5, 2024 - Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential "

Plain Text - 513 B - SHA-256: f3b256f4b3e53c8ee4abca66494582426dc7205f38c56a6d952ed81a8a339b26

Steady-state modelled HO2 concentration plotted against BrHO2 signal for Exp2. BrHO2 signal normalized with reagent ion and reagent ion water cluster, signal corrected by background signal.

Fig04_Change_Product_Classes_high_HO2_relative_to_low_HO2.txt

Mar 5, 2024 - Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential "

Plain Text - 191 B - SHA-256: 6f90d971be35d8beb759522b5515083439e2d4b79d6bcc2bae45b41bb51ccf96

Relative change in product classes in high HO2/RO2 compared to low HO2/RO2 condition. Unseeded experiments, all data for comparison normalized with a-pinene OH turnover.

Fig05_Contribution_of_Product_Classes.txt

Mar 5, 2024 - Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential "

Plain Text - 340 B - SHA-256: 4d7dbecba41a861e775435330e9a7ff1d5579c3075106ef658b5fe36e403cf54

Contribution of product classes in low HO2/RO2 and high HO2/RO2 case in the unseeded experiments.

Fig06_Change_in_Monomers_high_HO2_relative_to_low_HO2_case.txt

Mar 5, 2024 - Supplementary data for "Impact of HO2/RO2 ratio on highly oxygenated α-pinene photooxidation products and secondary organic aerosol formation potential "

Plain Text - 164 B - SHA-256: 795b0515e4d435d0fdcac3a106b7cf2db1683dc93e09953964e55c576c937ddd

Relative change in HOM-Monomer families in high HO2/RO2 compared to low HO2/RO2 condition. Unseeded experiments, all data for comparison normalized with a-pinene OH turnover.

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