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000889019 005__ 20240712101022.0
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000889019 037__ $$aFZJ-2020-05393
000889019 041__ $$aEnglish
000889019 1001_ $$0P:(DE-Juel1)167140$$aVereecken, Luc$$b0$$eCorresponding author$$ufzj
000889019 1112_ $$aAtmospheric Chemical Mechanisms Conference$$cvirtual$$d2020-11-09 - 2020-11-20$$gACM2020$$wU.S.A.
000889019 245__ $$aTheory-based Structure-activity relationships for use in atmospheric chemistry
000889019 260__ $$c2020
000889019 3367_ $$033$$2EndNote$$aConference Paper
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000889019 3367_ $$0PUB:(DE-HGF)6$$2PUB:(DE-HGF)$$aConference Presentation$$bconf$$mconf$$s1638520427_18382$$xInvited
000889019 520__ $$aThe development of (semi-)explicit chemical kinetic models for atmospheric chemistry relies on an accurate assessment of the reaction rates and product yields for the elementary reactions in the model. For a large fraction of the reactions in an extensive oxidation mechanism, no direct experimental or theoretical data exists, or the information available does not span the required range of reaction conditions. Structure-activity relationships (SARs) are then used to predict the required data, where each SAR captures the known reactivity trends for a given reaction class. Preferably, the SAR links the molecular structure directly to the reactivity, without the need of additional input data beyond the molecular graph.Experimental and theoretical studies are highly complementary to derive SARs. In recent years, the improved predictive capabilities of theoretical methods, and the ability to affordably examine systematic series of reactions in a given class theoretically, have allowed theory-based data to become an important source of information in the development of SARs. A number of recent SARs will be discussed, in which theory-based methods have played an important role in their formulation. This includes recent SARs on the H-migration in alkylperoxy radicals, as well as systematic data on alkoxy radical decomposition, and the reactions of oxygenated Criegee intermediates. Where possible, the performance of these SARs will be compared to experimental data.
000889019 536__ $$0G:(DE-HGF)POF3-243$$a243 - Tropospheric trace substances and their transformation processes (POF3-243)$$cPOF3-243$$fPOF III$$x0
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000889019 9141_ $$y2021
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