2026-09-19T17:25:40Z https://www.ideals.illinois.edu/oai-pmh

oai:www.ideals.illinois.edu:2142/121958 2024-03-01 col_2142_5131 col_2142_14789 com_2142_5130 com_2142_14788 com_2142_8903

White, Christina 2023-12 application/pdf en text Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-03-01 without embargo terms The student, Minxing Zhang, accepted the attached license on 2023-10-16 at 18:21. The student, Minxing Zhang, submitted this Thesis for approval on 2023-10-25 at 13:57. This Thesis was approved for publication on 2023-11-20 at 09:04. DSpace SAF Submission Ingestion Package generated from Vireo submission #19862 on 2024-03-01 at 13:13:55 Predictive model of PDP oxidation reaction with machine learning approach Zhang, Minxing Organic Chemistry Computational Chemistry Machine Learning 2023-11-20 A new machine learning based model, predicting reactive site of substrate using PDP catalyst, was under construction. My job was to generate computation data using DFT methods. One set of features the model would use was computational data generated by Gaussian. The new model took NPA charges, IR frequency, and calculated NMR data as input. Each descriptor also directly reflected the fundamental chemical property of the substrate. This new model could potentially empower the synthesis planning for pharmaceutical industry. The text would discuss the operation process, the use of each major descriptor, and the substrate set. Text eng https://hdl.handle.net/2142/121958 Copyright 2023 Minxing Zhang M.S. Thesis Chemistry University of Illinois at Urbana-Champaign Chemistry