Computing Kinetic Solvent Effects and Liquid Phase Rate Constants Using Quantum Chemistry and COSMO-RS Methods
Author:
Affiliation:
1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
Funder
Eni
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c01825
Reference93 articles.
1. Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical “Soup”
2. Wide Range Experimental and Kinetic Modeling Study of Chain Length Impact onn-Alkanes Autoxidation
3. Kinetic solvent effects on peroxyl radical reactions
4. Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art
5. Modeling Photosensitized Secondary Organic Aerosol Formation in Laboratory and Ambient Aerosols
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