PUBLICATIONS

51. Christensen, M.; Yunker, L. P. E.; Adedehi, F.; Roch, L. M.; Gensch, T.; dos Passos Gomes, G.; Zepel, T.; Sigman, M. S.*; Aspuru-Guzik, A.*; Hein, J. E.* “Data-science driven autonomous process optimization.” ChemRxiv 2020 DOI:10.26434/chemrxiv.13146404.v2

50. Shiri, P.; Lai, V.; Zepel, T.; Griffin, D.; Reifman, J.; Clark, S.; Grunert, S.; Yunker, L. P. E.; Steiner, S.; Situ, H.; Prieto, P. L.; Hein, J. E.* “Automated solubility screening platform using computer vision.” ChemRxiv 2020 DOI:10.26434/chemrxiv.13198688.v1

49. Maschmeyer, T.; Prieto, P. L.; Grunert, S.; Hein, J. E.* “Exploration of continuous‐flow benchtop NMR acquisition parameters and considerations for reaction monitoring.” Magn. Reson. Chem. 2020, 58, p. 1234-1248.

48. Malig, T. C.; Yunker, L. P. E.; Steiner, S.; Hein, J. E.* “Online HPLC analysis of Buchwald-Hartwig aminations from within an inert environment.” ACS Cat. 2020, 10, p. 13236-13244.

47. Foth, P. J.; Malig, T. C.; Yu, H.; Bolduc, T. G.; Hein, J. E.*; Sammis, G. M.* “Halide-accelerated acyl fluoride formation using sulfuryl fluoride.” Org. Lett. 2020, 22(16), p. 6682-6686.

46. Zepel, T.; Lai, V.; Yunker, L. P. E.; Hein, J. E.* “Automated liquid-level monitoring and control using computer vision.” ChemRxiv 2020 DOI: 10.26434/CHEMRXIV.12798143.V1.

45. Malig, T. C.; Tan, Y.; Wisniewski, S. R.; Higman, C. S.; Carrasquillo-Flores, R.; Ortiz, A.; Purdum, G. E.; Kolotuchin, S.; Hein, J. E.* “Development of a telescoped synthesis of 4-(1h)-cyanoimidazole core accelerated by orthogonal reaction monitoring.” React. Chem. & Eng. 2020, 5, p.1421-1428.

44. MacLeod, B. P.; Parlane, F. G. L.; Morrissey, T. D.; Häse, F.; Roch, L.; Dettelbach, K. E.; Moreira, R.; Yunker, L. P. E.; Rooney, M. B.; Deeth, J. R.; Lai, V.; Ng, G. J.; Situ, H.; Zhang, R. H.; Aspuru-Guzik, A.; Hein, J. E.; Berlinguette, C. P. “Self-driving Laboratory for Accelerated Discovery of Thin-Film Materials.” Sci. Adv. 2020, 6.

43. Roch, L. M.; Häse, F.; Kreisbeck, C.; Tamayo-Mendoza, T.; Yunker, L. P. E.; Hein, J. E.; Aspuru-Guzik, A. "ChemOS: An orchestration software to democratize autonomous discovery." PLoS ONE, 2020, 15(4)

42. Forget, S. M.; Xia, F.; Hein, J. E.; Brumer, H. "Determination of biocatalytic parameters of a copper radical oxidase using real-time reaction progress monitoring." Org. Biomol. Chem. 2020, 18, p. 2076-2084.

41. Daponte, J. A.; Guo, Y.; Ruck, R. T.; Hein, J. E. "Using an automated monitoring platform for investigations of biphasic reactions." ACS Catal. 2019, 9(12), p. 11484–11491.

40. Chung, R.; Hein, J. E. “Automated solubility and crystallization analysis of non-UV active compounds: integration of evaporative light scattering detection (ELSD) and robotic sampling.” React. Chem. & Eng. 2019, 4(9), p.1674-1681.

39. Christensen, M.; Adedeji, F.; Grosser, S.; Zawatzky, K.; Ji, Y.; Liu, J.; Jurica, J. A.; Naber, J. R.; Hein, J. E. "Development of an automated kinetic profiling system with online HPLC for reaction optimization." React. Chem. & Eng. 2019, 4(9), p.1555-1558

38. Jain, N.; Hein, J. E.; Ciufolini, M. A. "Oxidative Cyclization of Naphtholic Sulfonamides Mediated by a Chiral Hypervalent Iodine Reagent: Asymmetric Synthesis versus Resolution." Synlett. 2019, 30, p. 1222-1227

37. Epifanov, M.; Foth, P. J.; Gu ,F.; Barrillon, C.; Kanani, S. S.; Higman, C. S.; Hein, J. E.; Sammis, G. M. “One-Pot 1,1-Dihydrofluoroalkylation of Amines Using Sulfuryl Fluoride.” J. Am. Chem. Soc. 2018, 140(48), p. 16464-16468.

36. Chung, R.; Vo, A.; Fokin, V. V.*; Hein, J. E.* “Catalyst Activation, Chemoselectivity, and Reaction Rate Controlled by the Counterion in the Cu(I)-Catalyzed Cycloaddition Between Azide and Terminal or 1-Iodoalkynes.” ACS Catal. 2018, 8(9), p. 7889–7897.

35. Malig, T. C.; Yu, D. N.; Hein, J. E.* “A Revised Mechanism for the Kinugasa Reaction.” J. Am. Chem. Soc. 2018, 140(29), p. 9167–9173.

34 Roch, L. M.; Häse, F.; Kreisbeck, C.; Tamayo-Mendoza, T.; Yunker, L. P. E.; Hein, J. E.; Aspuru-Guzik, A.*: “ChemOS: Orchestrating autonomous experimentation.” Sci. Robot., 2018, 3(19).

33. Burford, R. J.; Castro, L.; Maron, L.; Hein, J. E.*; Fryzuk, M. D.*: “Dinitrogen functionalization at a ditantalum center. Balancing N-2 displacement and N-2 functionalization in the reaction of coordinated N-2 and CS2.” Dalton Trans., 2018, 47(24), p. 7983-7991.

32. Das, U. K.; Higman, C. S.; Gabidullin, B.; Hein, J. E.*; Baker, R. T.*: “Efficient and Selective Iron-Complex-Catalyzed Hydroboration of Aldehydes.” ACS Catal., 2018, 8(2), p. 1076–1081.

31. Phung, C.; Tantillo, D. J.; Hein, J. E.; Pinhas, A. R.*: “The Mechanism of the Reaction Between an Aziridine and Carbon Dioxide with No Added Catalyst.” J. Phys. Org. Chem., 2018, 31(1).

30. Wilkerson-Hill, S. M.; Yu, D.; Painter, P. P.; Fisher, E. L.; Tantillo, D. J.*; Sarpong, R.*; Hein, J. E.*: “Mechanism of a No-Metal-Added Heterocycloisomerization of Alkynylcyclopropylhydrazones: Synthesis of Cycloheptane-Fused Aminopyrroles Facilitated by Copper Salts at Trace Loadings.” J. Am. Chem. Soc., 2017, 139(30), p. 10569 – 10577.

29. Higman, C. S.; Situ, H.; Blacklin, P.; Hein, J. E.*: “Hands-on Data Analysis: Using 3D Printing to Visualize Reaction Progress Surfaces.” J. Chem. Ed., 2017, 94(9), p. 1367 – 1371.

28. Torabifard, H.; Reed, L.; Berry, M. T.; Hein, J. E.; Menke, E.; Cisneros, G. A.*: “Computational and Experimental Characterization of a Pyrrolidinium-Based Ionic Liquid for Electrolyte Applications.” J. Chem. Phys., 2017, 147(161731).

27. Soley, J.; Chiu, E.; Chung, R.; Green, J.; Hein, J. E.; Taylor, S. D.*: “Synthesis of ?-Ketosulfonamides Derived from Amino Acids and Their Conversion to ?-Keto-?,?-Difluorosulfonamides via Electrophilic Fluorination.” J. Org. Chem., 2017, 82(20), p. 11157 – 11165.

26. Diemoz, K. M.; Hein, J. E.; Wilson, S. O.; Fettinger, J. C.; Franz, A. K*.: “Reaction Progress Kinetics Analysis of 1,3-Disiloxanediols as Hydrogen-Bonding Catalysts.” J. Org. Chem., 2017, 82(13), p. 6738 – 6747.

25. Lamb, K. N.; Squitieri, R. A.; Chintala, S. R.; Kwong, A. J.; Balmond, E. I.; Soldi, C.; Dmytrenko, O.; Reis, M. C.; Chung, R.; Addison, J. B.; Fettinger, J.C.; Hein, J. E.; Tantillo, D. J.; Fox, J. M.; Shaw, J. T.*: “Synthesis of Benzodihydrofurans by Asymmetric C-H Insertion Reactions of Donor/Donor Rhodium Carbenes.” Chem. Eur. J., 2017, 23(49), p. 11843 – 11855.

24. Chung, R.; Vo, A.; Hein, J. E.* “Copper-Catalyzed Hydrogen/Iodine Exchange in Terminal and 1-Iodoalkynes.” ACS Catal., 2017, 7(4), p. 2505 – 2510.

Journal Articles

https://chemrxiv.org/articles/preprint/Data-science_driven_autonomous_process_optimization/13146404https://chemrxiv.org/articles/preprint/Data-science_driven_autonomous_process_optimization/13146404https://chemrxiv.org/articles/preprint/Automated_Solubility_Screening_Platform_Using_Computer_Vision/13198688/1https://chemrxiv.org/articles/preprint/Automated_Solubility_Screening_Platform_Using_Computer_Vision/13198688/1https://onlinelibrary.wiley.com/doi/abs/10.1002/mrc.5094https://onlinelibrary.wiley.com/doi/abs/10.1002/mrc.5094https://pubs.acs.org/doi/abs/10.1021/acscatal.0c03530https://pubs.acs.org/doi/abs/10.1021/acscatal.0c03530https://pubs.acs.org/doi/abs/10.1021/acscatal.0c03530https://pubs.acs.org/doi/10.1021/acs.orglett.0c02566https://pubs.acs.org/doi/10.1021/acs.orglett.0c02566https://chemrxiv.org/articles/preprint/Automated_Liquid-Level_Monitoring_and_Control_using_Computer_Vision/12798143https://chemrxiv.org/articles/preprint/Automated_Liquid-Level_Monitoring_and_Control_using_Computer_Vision/12798143https://pubs.rsc.org/en/content/articlelanding/2020/re/d0re00234h#!divAbstracthttps://pubs.rsc.org/en/content/articlelanding/2020/re/d0re00234h#!divAbstracthttps://pubs.rsc.org/en/content/articlelanding/2020/re/d0re00234h#!divAbstracthttps://advances.sciencemag.org/content/6/20/eaaz8867https://advances.sciencemag.org/content/6/20/eaaz8867https://doi.org/10.1371/journal.pone.0229862https://doi.org/10.1371/journal.pone.0229862https://doi.org/10.1371/journal.pone.0229862https://doi.org/10.1039/C9OB02757Bhttps://doi.org/10.1039/C9OB02757Bhttps://doi.org/10.1039/C9OB02757Bhttps://pubs.acs.org/doi/full/10.1021/acscatal.9b03953https://pubs.acs.org/doi/full/10.1021/acscatal.9b03953https://pubs.acs.org/doi/full/10.1021/acscatal.9b03953https://pubs.rsc.org/en/content/articlelanding/2019/RE/C9RE00057G#!divAbstracthttps://pubs.rsc.org/en/content/articlelanding/2019/RE/C9RE00057G#!divAbstracthttps://pubs.rsc.org/en/content/articlelanding/2019/RE/C9RE00057G#!divAbstracthttps://pubs.rsc.org/en/content/articlelanding/2019/RE/C9RE00057G#!divAbstracthttps://pubs.rsc.org/en/content/articlelanding/2019/RE/C9RE00086K#!divAbstracthttps://pubs.rsc.org/en/content/articlelanding/2019/RE/C9RE00086K#!divAbstracthttps://pubs.rsc.org/en/content/articlelanding/2019/RE/C9RE00086K#!divAbstracthttps://www.thieme-connect.com/products/ejournals/abstract/10.1055/s-0037-1611831https://www.thieme-connect.com/products/ejournals/abstract/10.1055/s-0037-1611831https://www.thieme-connect.com/products/ejournals/abstract/10.1055/s-0037-1611831https://pubs.acs.org/doi/10.1021/jacs.8b11309https://pubs.acs.org/doi/10.1021/jacs.8b11309https://pubs.acs.org/doi/10.1021/jacs.8b11309https://pubs.acs.org/doi/10.1021/acscatal.8b01342https://pubs.acs.org/doi/10.1021/acscatal.8b01342https://pubs.acs.org/doi/10.1021/acscatal.8b01342https://pubs.acs.org/doi/10.1021/acscatal.8b01342https://pubs.acs.org/doi/10.1021/jacs.8b04635https://pubs.acs.org/doi/10.1021/jacs.8b04635http://robotics.sciencemag.org/content/3/19/eaat5559http://robotics.sciencemag.org/content/3/19/eaat5559http://pubs.rsc.org/en/Content/ArticleLanding/2018/DT/C8DT01615A#!divAbstracthttp://pubs.rsc.org/en/Content/ArticleLanding/2018/DT/C8DT01615A#!divAbstracthttp://pubs.rsc.org/en/Content/ArticleLanding/2018/DT/C8DT01615A#!divAbstracthttps://pubs.acs.org/doi/abs/10.1021/acscatal.7b03785https://pubs.acs.org/doi/abs/10.1021/acscatal.7b03785https://onlinelibrary.wiley.com/doi/full/10.1002/poc.3735https://onlinelibrary.wiley.com/doi/full/10.1002/poc.3735https://onlinelibrary.wiley.com/doi/full/10.1002/poc.3735https://pubs.acs.org/doi/abs/10.1021/jacs.7b06007https://pubs.acs.org/doi/abs/10.1021/jacs.7b06007https://pubs.acs.org/doi/abs/10.1021/jacs.7b06007https://pubs.acs.org/doi/abs/10.1021/jacs.7b06007https://pubs.acs.org/doi/abs/10.1021/jacs.7b06007https://pubs.acs.org/doi/abs/10.1021/acs.jchemed.7b00314https://pubs.acs.org/doi/abs/10.1021/acs.jchemed.7b00314https://pubs.acs.org/doi/abs/10.1021/acs.jchemed.7b00314https://aip.scitation.org/doi/10.1063/1.5004680https://aip.scitation.org/doi/10.1063/1.5004680https://aip.scitation.org/doi/10.1063/1.5004680https://pubs.acs.org/doi/10.1021/acs.joc.7b02179https://pubs.acs.org/doi/10.1021/acs.joc.7b02179https://pubs.acs.org/doi/10.1021/acs.joc.7b02179https://pubs.acs.org/doi/10.1021/acs.joc.7b02179https://pubs.acs.org/doi/abs/10.1021/acs.joc.7b00875https://pubs.acs.org/doi/abs/10.1021/acs.joc.7b00875https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201701630https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201701630https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201701630https://pubs.acs.org/doi/abs/10.1021/acscatal.6b03515https://pubs.acs.org/doi/abs/10.1021/acscatal.6b03515