Journal Articles


Kukor, A. J.; Guy, M. A.; Hawkins, J. M.; Hein, J. E.*  A robust new tool for online solution-phase sampling of crystallizations.React. Chem. & Eng. 2021, Advance Article.


Howard, S. Y.; Di Maso, M. J.; Shimabukuro, K.; Burlow, N. P.; Tan, D. Q.; Fettinger, J. C.; Malig, T.; Hein, J. E.; Shaw, J. T.*  Mechanistic investigation of Castagnoli-Cushman multicomponent reactions leading to a three-component synthesis of dihydroisoquinolones.J. Org. Chem. 2021, 86(17), p. 11599–11607.


Häse, F.; Aldeghi, M.; Hickman, R. J.; Roch, L. M.; Christensen, M.; Liles, E.; Hein, J. E.; Aspuru-Guzik, A.* Olympus: a benchmarking framework for noisy optimization and experiment planning.Mach. Learn.: Sci. Technol. 2021, 2, 035021.


Sato, Y.; Liu, J.; Kukor, A. J.; Culhane, J. C.; Tucker, J. L.; Kucera, D. J.; Cochran, B. M.; Hein, J. E.* Real-time monitoring of solid-liquid slurries: Optimized synthesis of tetrabenazine.J. Org. Chem. 2021, ASAP.


Cleveland, M.; Lafond, M.; Xia, F. R.; Chung, R.; Mulyk, P.; Hein, J. E.; Brumer, H.* Two Fusarium copper radical oxidases with high activity on aryl alcohols.Biotechnol. Biofuels. 2021, 14(138).


Christensen, M.; Yunker, L. P. E.; Adedeji, 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.Commun. Chem. 2021, 4(112).


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.iScience 2021, 24(3). 



Yang, F.; Lai, V.; Legard, K.; Kozdras, S.; Prieto, P. L.; Grunert, S.; Hein, J. E.* Augmented titration setup for future teaching laboratories.J. Chem. Educ. 2021, 98(3), p. 876-881.



Baalbaki, H. A.; Roshandel, H.; Hein, J. E.*; Mehrkhodavandi, P.* “Conversion of dilute CO2 to cyclic carbonates at sub-atmospheric pressures by a simple indium catalyst.Catal Sci. Technol. 2021, 11(6), p. 2119-2129 .



Shi, Y; Prieto, P. L.; Zepel, T.; Grunert, S.; Hein, J. E.* Automated experimentation powers data science in chemistry.Acc. Chem. Res. 2021, 54(3), p. 546-555.



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(12), p. 1234-1248.



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(22), p. 13236-13244.


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.



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.



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(8), p.1421-1428.



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(20).


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)


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(11), p. 2076-2084.


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.


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


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.


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.


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).


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.


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.


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).


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.


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.


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(16).


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.


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.


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.


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.


Weatherly, C.; Alderson, J. M.; Berry, J. F.*; Hein, J. E.*; Schomaker, J. M.*: “Catalyst-Controlled Nitrene Transfer by Tuning Metal:Ligand Ratios: Insight into the Mechanisms of Chemoselectivity.” Organometallics, 2017, 36(8), p. 1649 – 1661.


Malig, T. C.; Koenig, J. D. B.; Situ, H.; Chehal, N. K.; Hultin, P. G.; Hein, J. E.*: “Real-Time HPLC-MS Reaction Progress Monitoring Using an Automated Analytical Platform.” React. Chem. Eng., 2017, 2(3), p. 309 –  314.


Chung, R.; Hein, J. E.*: “The More, the Better: Simultaneous in Situ Reaction Monitoring Provides Rapid Mechanistic and Kinetic Insight.” Top. Catal., 2017, 60(8), p. 594 –  608.


Rougeot, C.; Situ, H.; Cao, B. H.; Vlachos, V.; Hein, J. E.*: “Automated Reaction Progress Monitoring of Heterogeneous Reactions: Crystallization-Induced Stereoselectivity in Amine-Catalyzed Aldol Reactions.” React. Chem. Eng., 2017, 2(2), p. 226 – 231.


Otero-de-la-Roza, A.; Hein, J. E.*; Johnson, E. R.*: “Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization.” Cryst. Growth Des., 2016, 16(10), p. 6055 – 6059.


Squitieri, R. A.; Shearn-Nance, G. P.; Hein, J. E.; Shaw, J. T.*: “Synthesis of Esters by in Situ Formation and Trapping of Diazoalkanes.” J. Org. Chem., 2016, 81(13), p. 5278 – 5284.


Abel Jr., G. R.; Calabrese, Z. A.; Ayco, J.; Hein, J. E.*; Ye, T.*: “Measuring and Suppressing the Oxidative Damage to DNA During Cu(I)-Catalyzed Azide-Alkyne Cycloaddition.” Bioconjug. Chem., 2016, 27(3), p. 698 – 704.


Rougeot, C.; Hein, J. E.*: “Application of Continuous Preferential Crystallization to Efficiently Access Enantiopure Chemicals.” Org. Proc. Res. Dev., 2015, 19(12), p. 1809 – 1819.


Rodarte, A.L.; Cisnero, F. Hein, J. E.*; Ghosh, S.*; Hirst, L.*: “Quantum Dot/Liquid Crystal Nanocomposites in Photonic Devices.” Photonics, 2015, 2(3), p. 855 – 864.


Chung, R.; Yu, D.; Thai, V. T.; Jones, A. F.; Veits, G. K.; Read de Alaniz, J.; Hein, J. E.*: “Tandem Reaction Progress Analysis as a Means of Dissecting Catalytic Reactions: Application to the Aza-Piancatelli Rearrangement.” ACS Catal., 2015, 5(8), p. 4579 – 4585.


Veits, G, K; Wenz, D. R.; Palmer, L. I.; Hein, J. E.; Read de Alaniz, J.*: “Cascade Rearrangement of Furylcarbinols with Hydroxylamines: Practical Access to Densely Functionalized Cyclopentane Derivatives.” Org. Biomol. Chem., 2015, 13(31), p. 8465 – 8469.


Price, I.K.; Rougeot, C.; Hein, J. E.*: “Crystal Structure of racemic 5,7-diphenyl-4,7-dihydrotetrazolo-[1,5a] pyrimidine.” Acta Cryst., 2015, 71(3), p. 192.


Price, I.K.; Rougeot, C.; Hein, J. E.*: “Crystal Structure of (S)-5,7-diphenyl-4,7-dihydrotetrazolo-[1,5a] pyrimidine.” Acta Cryst., 2015, 71(4), p. 220-221.


Rodarte, A.L.; Cao, B. H.; Panesar, H.; Pandolfi, R.J.; Quint, M.; Edwards, L.; Ghosh, S.*; Hein, J. E.; Hirst, L.S.: “Self-Assembled Nanoparticle Micro-Shells Templated by Liquid Crystal Sorting.” Soft Matter, 2015, 11(9), p. 1701 – 1707.


Berry, M. T.; Casterjon, D.; Hein, J. E*.: “Oxidative Esterification of Aldehydes Using Mesoionic 1,2,3-Triazolyl Carbene Organocatalysts.” Org. Lett., 2014, 16(14), p. 3676 – 3679.


Abel Jr., G. R.; Cao, B. H.; Hein, J. E.; Ye, T.* “Covalent, Sequence-Specific Attachment of Long DNA Molecules to a Surface Using DNA-Templated Click Chemistry.” Chem. Commun., 2014, 50(60), p. 8131 – 8133.


Otero-de-la-Roza, A.; Cao, B. H.; Price, I. K.; Hein, J. E.; Johnson, E. R. “Predicting the Relative Solubilities of Racemic and Enantiopure Crystals by Density-Functional Theory.” Angew. Chem. Int. Ed., 2014, 53(30), p. 7879 – 7882.


Rodarte, A. L.; Nuno, Z. S.; Cao, B. H.; Pandolfi, R. J.; Quint, M. T.; Ghosh, S.*; Hein, J. E.*; Hirst, L. S.* “Tuning Quantum-Dot Organization in Liquid Crystals for Robust Photonic Applications.” Chemphyschem, 2014, 15(7), p. 1413 – 1421.


Yu, D.; Thai, V. T.; Palmer, L. I.; Veits, G. K.; Cook, J. E.; Read de Alaniz, J.; Hein, J. E.* “Importance of Off-Cycle Species in the Acid-Catalyzed Aza-Piancatelli Rearrangement.” J. Org. Chem., 2013, 78(24), p. 12784 – 12789.


Hein, J. E.*; Cao, B. H.; van der Meijden, M.; Leeman, M.; Kellogg, R. M.* “Resolution of Omeprazole Using Coupled Preferential Crystallization: Efficient Separation of a Nonracemizable Conglomerate Salt under Near-Equilibrium Conditions.” Org. Process Res. Dev., 2013, 17(6), p. 946 – 950.


Burton, A. S.; Elsila, J. E.; Hein, J. E.; Galvin, D. P.; Dworkin, J. P.* “Extraterrestrial amino acids identified in metal-rich CH and CB Carbonaceous Chondrites from Antarctica.” Meteorit. Planet. Sci., 2013, 48(3), p. 390 – 402.


Hein, J. E.; Gherase, D.; Blackmond, D. G. “Chemical and Physical Models for the Emergence of Biological Homochirality.” Top. Curr. Chem., 2013, 333, p. 83 – 108.


Hein, J. E.; Cao, B. H.; Viedma, C.; Kellogg, R. M.; Blackmond, D. G.* “Pasteur’s Tweezers Revisited: On the Mechanism of Attrition-Enhanced Deracemization and Resolution of Chiral Conglomerate Solids.” J. Am. Chem. Soc., 2012, 134(30), p. 12629 – 12636.