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Chemoinformatics

[420] High-Level Data Fusion Enables the Chemoinformatically Guided Discovery of Chiral Disulfonimide Catalysts for Atropselective Iodination of 2‑Amino-6-arylpyridines (with B. Rose, J. C. Timmerman, S. A. Bawel, S. Chin, H. Zhang) J. Am. Chem. 2022, 144, 22950-22964.

[418] Application of Machine Learning and Reaction Optimization for the Iterative Improvement of Enantioselectivity of Cinchona-Derived Phase Transfer Catalysts (with K.W. Lexa, K.M. Belyk, J. Henle, B. Xiang, R.P. Sheridan, R.T. Ruck, and E.C. Sherer) J. Org. Process Res. Dev. 2022, 26, 670-682.

[411] Leveraging Machine Learning for Enantioselective Catalysis: From Dream to Reality (with N. I. Rinehart and A. F. Zhart) Chimia. 2021, 75, 592-597.

[410] Dreams, False Starts, Dead Ends and Redemption: A Chronicle of the Evolution of a Chemoinformatic Workflow for the Optimization of Enantioselective Catalysts (with N. I. Rinehart, A. F. Zahrt, and J. J. Henle) Acc. Chem. Res. 2021, 54, 2041-2054.

[409] A Conformer-Dependent, Quantitative Quadrant Model (with A. F. Zahrt and N. I. Rinehart) Chem. Eur. J. 2021, 2021, 2343.

[408] Computational Methods for Training Set Selection and Error Assessment Applied to Catalyst Design: Guidelines for Deciding Which Reactions to Run First and Which to Run Next (with A. F. Zahrt, B. T. Rose, W. T. Darrow, and J. J. Henle) React. Chem. Eng. 2021, 6, 694-708.

[405] Cautionary Guidelines for Machine Learning Studies with Combinatorial Datasets (with A. F. Zahrt, J. J. Henle) ACS Comb. Sci. 2020. 22, 586-591.

[401] Development of a Computer-Guided Workflow for Catalyst Optimization. Descriptor Validation, Subset Selection, and Training Set Analysis (with J. J. Henle,  A. F. Zahrt, B. T. Rose, W. T. Darrow, Y. Wang) J. Am. Chem. Soc. 2020, 142, 11578−11592.

[398] Quantitative Structure–Selectivity Relationships in Enantioselective Catalysis: Past, Present, and Future (With Andrew F. Zahrt, Soumitra V. Athavale) Chem. Rev. 2020, 120, 1620-1689

[386] Evaluating continuous chirality measure as a 3D descriptor in chemoinformatics applied to asymmetric catalysis (with A. F. Zahrt) Tetrahedron 2019, 75, 1841-1851.

[385] Prediction of Higher Selectivity Catalysts by Computer Driven Workflow and Machine Learning (with A. F. Zahrt, J. J. Henle, B. T. Rose, Y. Wang, W. T. Darrow) Science 2019, 363, 247.

By Category
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  • Group 16 and 17 Lewis Base Catalysis
  • Syn-Difunctionalization of Alkenes
  • Chemoinformatics
  • Boron-Based Cross-Coupling Reactions
  • Silicon-Based Cross-Coupling Reactions
  • Water-Gas Shift Reaction
  • Phase Transfer Catalysis
  • Organoelement Chemistry
  • Allylmetal Aldehyde and Acetal Reactions
  • Aldol Chemistry
  • Nitroalkene and Related Cycloaddition (Including Tandem)
  • Chemistry of Phosphorus-Stabilized Anions
  • Dioxirane Chemistry
  • Silicon-Directed Nazarov Cyclization and Related Reactions
  • Carbanion-Accelerated Claisen Rearrangements
  • Perspectives and Reviews
  • Miscellaneous
← Back To By Year

By Category

  • Group 16 and 17 Lewis Base Catalysis
  • Syn-Difunctionalization of Alkenes
  • Chemoinformatics
  • Boron-Based Cross-Coupling Reactions
  • Silicon-Based Cross-Coupling Reactions
  • Water-Gas Shift Reaction
  • Phase Transfer Catalysis
  • Organoelement Chemistry
  • Allylmetal Aldehyde and Acetal Reactions
  • Aldol Chemistry
  • Nitroalkene and Related Cycloaddition (Including Tandem)
  • Chemistry of Phosphorus-Stabilized Anions
  • Dioxirane Chemistry
  • Silicon-Directed Nazarov Cyclization and Related Reactions
  • Carbanion-Accelerated Claisen Rearrangements
  • Perspectives and Reviews
  • Miscellaneous

Department of Chemistry
University of Illinois
245 Roger Adams Lab
600 South Mathews Ave
Urbana, IL 61801
Fax: (217) 333-3984

Information for Postdoctoral Research Associate Applicants

Scott E. Denmark
Reynold C. Fuson Professor of Chemistry
sdenmark@illinois.edu
(217) 333-0066

Sarah Bransley
Coordinator of Research Programs
bransle2@illinois.edu

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