Publications

  • Maffettone, P. M.; Friederich, P.; Baird, S. G.; Blaiszik, B.; Brown, K. A.; Campbell, S. I.; Cohen, O. A.; Collins, T.; Davis, R. L.; Foster, I. T.; Haghmoradi, H.; Hereld, M.; Joress, H.; Jung, H.; Kwon, H.-K.; Pizzuto, G.; Rintamaki, J.; Steinmann, C.; Torresi, L.; Sun, S. What is missing in autonomous discovery: Open challenges for the community. arXiv:2304.11120.
  • Rahman, A. S. M. Z.; Liu, C.; Sturm, H.; Hogan, A. M.; Davis, R. L.;* Hu, P.;* Cardona, S. T.* "A machine learning model trained on a high-throughput antibacterial screen increases the hit rate of drug discovery." PLoS Comput. Biol., 2022, 18, 10.
  • Isfeld, K. A.; Killeen, C.; Konowalchuk, D. J.; Davis, R. L.* “Exploring the catalytic role of the guanidine TBD in carboxylative cyclizations.” Org. Biomol. Chem., 2022, 20, 5730.
  • Liu, C.; Hogan, A. M.; Sturm, H.; Khan, M. W.; Islam, M.; Rahman, A. S. M. Z.; Davis, R. L.;* Cardona, S. T;* Hu, P.* “Deep learning-driven prediction of drug mechanism of action from large-scale chemical-genetic interaction profiles.” J. Cheminform., 2022, 14, 12.
  • Gorobets, E.; Papatzimas, J. W.; Dourado, J.; Yousefalizadeh, G.; Lee, J.; Brownsey, D. K.; Stamplecoskie, K.; Davis, R. L.;* Derksen, D. J.* “A vinylogous Norrish reaction as a strategy for light-mediated ring expansion.” Chem. Commun., 2022, 58, 2910.
  • Hadipour, H.; Liu, C.; Davis, R. L.;* Cardona, S.;* Hu, P*. “Deep clustering of small molecules at large-scale via variational autoencoder embedding and K-means.” BMC Bioinformatics. 2022, 23, 123.
  • Bergmann, K.; Davis, R. L.* “The Tunable Photophysical Properties of Enamine Intermediates Involved in Light-Driven Aminocatalysis.” Org. Lett., 2021, 23, 7003.
  • Dourado, J.; Singh, S.; Davis, R. L.* “Exploring the Role of Aminocatalysts in the Dearomatization and Regioselectivity of Heteroaromatic Aldehydes.” J. Org. Chem., 2021, 86, 11673.
  • Wang, B.; Constantin, M-G.; Singh, S.; Zhou, Y.; Davis R. L.*; West, F. G.* “Generation and trapping of electron-deficient 1,2-cyclohexadienes. Unexpected hetero-Diels–Alder reactivity” Org. Biomol. Chem., 2021, 19, 399.
  • Kubyshkin V.; Davis R. L.; Budisa N.* “Biochemistry of fluoroprolines: the prospect of making fluorine a bioelement.” Beilstein J. Org. Chem., 2021, 17, 439.
  • Jian, J.; Varathan, E.; Cheisson, T.; Jian, T.; Lukens, W. W.; Davis, R. L.; Schelter, E. J.; Schreckenbach, G.*; Gibson, J. K.* Proton affinities of pertechnetate (TcO4-) and perrhenate (ReO4-). Phys. Chem. Chem. Phys., 2020, 22, 12403.
  • Dearnley, J. M.*; Killeen, C.; Davis, R. L.; Palace, V. P.; Tomy, G. T. Monitoring polycyclic aromatic compounds exposure in fish using biliary metabolites. Critical Reviews in Environmental Science and Technology, 2020, DOI:10.1080/10643389.2020.1825895.
  • Younis, O.; Orabi, E. A.; Kamal, A. M.; Sayed, M.; Hassanien, R.; Davis, R. L.; Tsutsumi, O.; Ahmed, M.* “Aggregation-induced emission with white, green, or blue luminescence from biologically-active indole derivatives.” Optical Materials. 2020, 100, 109713.
  • Ahmed, M.; Younis, O.; Orabi, E. A.; Sayed, A. M.; Kamal E-D., A. M.; Hassanien, R.; Davis, R. L.; Tsutsumi, O.; Tolba, M. S.* “Synthesis of Novel Biocompatible Thienopyrimidine Chromophores with Aggregation-Induced Emission Sensitive to Molecular Aggregation” ACS Omega, 2020, 5, 29988.
  • Hu, H.-G.; Chen, P.-G.; Wang, G.; Wu, J. J.; Zhang, B-D.; Li, W.-H.; Davis, R. L.; Li, Y.-M. “Regulation of Immune Activation by Optical Control of TLR1/2 Heterodimerization” ChemBioChem, 2020, 21, 8, 1150-1154.
  • Orabi, E. A.; Davis, R. L.; Lamoureux, G.* “Drude Polarizable Force Field for Cation‒π Interactions of Alkali and Quaternary Ammonium Ions with Aromatic Amino Acid Side Chains” J. Comp. Chem., 2019, 41, 5, 472.
  • Braun, J. B.; Lozada, I. B.; Kolodziej, C.; Newman, K. M. E.; van Lierop, J.; Davis, R. L.; Herbert, D. E.* “Iron Coordination Complexes with Pan-Chromatic Absorption and Exceptionally Long-Lived Charge-Transfer Excited States” Nature Chemistry, 2019, 11, 1144.
  • da Silva, V. A. F.; da Silva, G. P.; Matsuo, B. T.; Ali, A.; Davis, R. L.*; Zukerman-Schpector, J.; Correa, A. G.; Paixao, M. W.* “Synthesis of (Z)-β-halo α,β-unsaturated carbonyl systems via the combination of halotrimethylsilane and tetrafluoroboric acid” Org. Biomol. Chem., 2019, 17, 3, 519-526.
  • Sigel, J.; Saunders, C.; Palazzo, T.; Painter, P.; Nouri, D.; Lodewyk, M.; Hudson, B.; Hare, S.; Davis, R. L.; Tantillo, D. J.* "Computer-Aided Drug Design for Undergraduates" Journal of Chemical Education, 2019, 96, 5, 920-925.
  • Mondal, R.; Lozada, I. B.; Davis, R. L.*; Williams, J. A. G.*; Herbert, D. E.* “Exploiting synergy between ligand design and counterion interactions to boost room temperature phosphorescence from Cu(I) compounds” Journal of Materials Chemistry C: Materials for Optical and Electronic Devices, 2019, 7, 13, 3772.
  • Mondal, R.; Lozada, I. B.; Davis, R. L.; Williams, J. A. G.; HerbertD. E. “Site-Selective Benzannulation of N-Heterocycles in Bidentate Ligands Leads to Blue-Shifted Emission from [(P^N)Cu]2(mu-X)2 Dimers” Inorganic Chemistry, 2018, 57, 4966.
  • Islam, M.; Jeffers, K.; Hogan, A. M.; Liu, Q.; Davis, R. L.*; Cardona, S.*; Hu, P.* "Deep Neural Network Model for Predicting Gene Activity Using Three-dimensional Structures of Chemical Compounds"Joint Statistical Meeting Proceedings, Section on Statistical Learning and Data Science. Vancouver BC: American Statistical Association. (Presented)2018.
  • Mondal, R.; Lozada, I. B.; Davis, R. L.; Williams, J. A. G.; HerbertD. E.* “Site-Selective Benzannulation of N-Heterocycles in Bidentate Ligands Leads to Blue-Shifted Emission from [(P^N)Cu]2(mu-X)2 Dimers” Inorganic Chemistry2018, 57, 9, 4966.
  • Sun, W.; Davis, R. L.; Thorwirth, S.; Harding, N. E.; van Wijngaarden, J. “A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS.”J. Chem. Phys. 2018, 149, 104304.
  • Wang, G.; Piva, G.; Wiebe, N. E.; Fehr, G. M. Davis, R. L.* “Transition metal free oxidation of amines using azo compounds”RSC Advances 2017,7,48848.
  • Zatsikha, Y. V.; Nemez, D. B.; Davis, R. L.; Singh, S.; Herbert, D. E.; King, A. J.; Ziegler, C. J.; Nemykin, V. N.* “Testing the Limits of the BOPHY Platform: Preparation, Characterization, and Theoretical Modeling of BOPHYs and Organometallic BOPHYs with Electron-Withdrawing Groups at β-Pyrrolic and Bridging Positions” Chem. Eur. J. 2017, 23, 14786.
  • Mandapati, P.; Giesbrecht, P. K.; Davis, R. L.; Herbert, D. E.* “Phenanthridine-Containing Pincer-like Amido Complexes of Nickel, Palladium and Platinum” Inorg. Chem. 2017, 56, 3674.
  • Yutrokie, N. J.; Tami, P.; Singh, S.; Kleisath, E.; Gabidullin, B. M.; Davis, R. L.*; Brusso J. L.* “S-functionalization of 3,5-bis(2-pyridyl)-1,2,4,6-thiatriazine: Probing the effect of alkyl chain length in the development of tethered materials” New J. Chem. 2017, 41, 2268.
  • Davis, R. L.; Stiller, J.; Naicker, T.; Jiang, H. Jørgensen, K. A. “Organocatalytic Epoxidations: Reactions, Mechanisms and Applications,” Angew. Chem. Int. Ed. 2014, 53, 7406.
  • Stiller, J.; Poulsen, P. H.; Cruz, D. C.; Douardo, J.; Davis, R. L.; Jørgensen, K. A. “Organocatalytic [4+2] Addition Reactions via Tetraenamine Intermediates,” Chem. Sci. 2014, 5, 2052.
  • Davis, R. L.; Jensen, K. L.; Gschwend, B.; Jørgensen, K. A. "On the Mechanism of the Organocatalytic Epoxidation of alpha-beta-Unsaturated Aldehydes," Chem. Eur. J. 2014, 20, 64.
  • Wedler, H. B.; Boys, L.; Davis, R. L.; Flynn, D.; Franz, A. K.; Hamann, C. S.; Harrison, J. G.; Lodewyk, M. W.; Milinkevich, K. A.; Shaw, J. T.;Tantillo, D. J.; Wang, S. C., "Nobody Can See Atoms: Science Camps Highlighting Approaches for Making Chemistry Accessible to Blind and Visually-Impaired Students," J. Chem. Ed. 2014, 91, 188.
  • Davis, R. L.; Lodewyk, M. W.; Siebert, M. R.;Tantillo, D. J."Complex Consequences: Substituent Effects on Metal…ArylmethyliumInteractions,” J. Organomet. Chem. 2013, 748, 68.
  • Rodriguez-Escrich, C.; Davis, R. L.; Jiang, H.; Stiller, J.; Johansen, T. K.; Jørgensen, K. A. “Breaking Symmetry with Symmetry: Bifacial Selectivity in Asymmetric Cycloaddition of Anthracene Derivatives,” Chem. Eur. J. 2013, 19, 2932.
  • Jiang, H.; Rodriguez-Escrich, C.; Johansen, T. K.; Davis, R. L.; Jørgensen, K. A. “Organocatalytic Activation of Polycyclic Aromatics for Asymmetric Diels-Alder Reactions,” Angew. Chem. Int. Ed. 2012, 51, 10271.
  • Halskov, K. S.; Johansen, T. K.; Davis, R. L.; Steurer, M.; Jørgensen, K. A. “Cross-trienamines in Asymmetric Organocatalysis,” J. Am. Chem. Soc. 2012, 134, 12943.
  • Wedler, H. B.; Cohen, S. R.; Davis, R. L.; Harrison, J. G.; Siebert, M. R.; Willenbring, D.; Hamann, C. S.; Shaw, J. T.; Tantillo, D. J. “Applied Computational Chemistry for the Blind and Visually Impaired,” J. Chem. Ed. 2012, 89, 1400.
  • Leverett, C. A.; Purohit, V. C.; Johnson, A. G.; Davis, R. L.;Tantillo, D. J.; Romo, D.“Dyotropic Rearrangements of Fused Tricyclic-β-Lactones: Application to the Synthesis of (−)-Curcumanolide A and (−)-Curcumalactone,” J. Am. Chem. Soc. 2012, 134, 13348.
  • Jensen, K. L.; Weise, C. F.; Dickmeiss, G.; Morana, F.; Davis, R. L.; Jørgensen, K. A. “Accessing Both Diastereoisomers Selectively in an Enantioselective, Intramolecular Michael Reaction Using a Single Chiral Organocatalyst and Formal Total Synthesis of (-)-Epibatidine,” Chem. Eur. J. 2012, 18, 11913.
  • Fraile, A.; Scarpino-Schietroma, D. M.; Albrecht, A.; Davis, R. L.; Jørgensen, K. A. “Asymmetric Synthesis of Hexahydropyrrolo-isoquinolines by an Organocatalytic Three-Component Reaction,” Chem. Eur. J. 2012, 18, 2773.
  • Albrecht, L.; Dickmeiss, G.; Acosta, F. C.; Rodriguez-Escrich, C.; Davis, R. L.; Jørgensen, K. A. “Asymmetric Organocatalytic Formal [2+2]-Cycloadditions via Bifunctional H-Bond Directing Dienamine Catalysis,” J. Am. Chem. Soc. 2012, 134, 2543.
  • Zou, Y.-Q.; Chen, J.-R.; Liu, X.-P.; Lu, L.-Q.; Davis, R. L.; Jørgensen, K. A.; Xiao, W.-J. “Highly Efficient Aerobic Oxidative Hydroxylation of Arylboronic Acids: Photoredox Catalysis using Visible Light,” Angew. Chem. Int. Ed. 2012, 51, 784.
  • Biggs-Houk, J. E.; Davis, R. L.; Wei, J.; Mercado, B. Q.; Olmsetad, M.; Tantillo, D. J.; Shaw, J. T. “Carbon-Carbon Bond Forming Reactions of Thioaryl Carbonyl Compounds for the Synthesis of Complex Heterocyclic Molecules,” J. Org. Chem. 2012, 77, 160.
  • Davis, R. L.; Leverett, C. A.; Romo, D.; Tantillo, D. J. “Switching Between Concerted and Stepwise Mechanisms for Dyotropic Rearrangements of Spirolactones,” J. Org Chem. 2011, 76, 7167.
  • Davis, R. L.; Tantillo, D. J. “Theoretical Studies on Pentadienyl Cation Electrocyclizations,” Curr. Org. Chem. 2010, 14,1561.
  • Davis, R. L.; Tantillo, D. J. “Dissecting a Dyotropic Rearrangement” J. Org. Chem. 2010, 75, 1693.
  • Marcus, A. P; Lee, A. S.; Davis, R. L.; Tantillo, D. J.; Sarpong, R. “Pronounced Steric Effects of Substituents in the Nazarov Cyclization of Aryl Dienyl Ketones” Angew. Chem. Int. Ed. 2008, 47, 6379.


The Davis Research Group / 552 Parker Building, University of Manitoba
Rebecca.Davis@umanitoba.ca 

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