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References and Links to Papers

 Prior to NTHU

  • Park, S. V.; Corcos, A. R.; Jambor, A. N.; Yang, T.; Berry, J. F.* "Formation of the N≡ N Triple Bond from Reductive Coupling of a Paramagnetic Diruthenium Nitrido Compound." J. Am. Chem. Soc. 2022, 144(7), 3259-3268

  • Taylor, M. G.; Yang, T.; Lin, S.; Nandy, A.; Janet, J. P.; Duan, C.; Kulik, H. J.* "Seeing is believing: Experimental spin states from machine learning model structure predictions." J. Phys. Chem. A 2020, 124(16), 3286-3299

  • Wang, W.; Yang, T.; Harris, W. H.; Gómez-Bombarelli, R.* "Active learning and neural network potentials accelerate molecular screening of ether-based solvate ionic liquids." Chem. Commun. 2020, 56(63), 8920-8923

  • Mohapatra, S.; Yang, T.; Gómez-Bombarelli, R.* "Reusability report: Designing organic photoelectronic molecules with descriptor conditional recurrent neural networks." Nat. Mach. Intell. 2020, 2(12), 749-752

  • Liu, F.; Yang, T.; Yang, J.; Xu, E.; Bajaj, A.; Kulik, H. J.* "Bridging the homogeneous-heterogeneous divide: modeling spin for reactivity in single atom catalysis." Front. Chem. 2019, 7, 219

  • Janet, J. P.; Liu, F.; Nandy, A.; Duan, C.; Yang, T.; Lin, S.; Kulik, H. J.* "Designing in the face of uncertainty: exploiting electronic structure and machine learning models for discovery in inorganic chemistry." Inorg. Chem. 2019, 58(16), 10592-10606

  • Janet, J. P.; Duan, C.; Yang, T.; Nandy, A.; Kulik, H. J.* "A quantitative uncertainty metric controls error in neural network-driven chemical discovery." Chem. Sci. 2019, 10(34), 7913-7922

  • Yang, T.;* Berry, J. F.* "Numerical Nuclear Second Derivatives on a Computing Grid: Enabling and Accelerating Frequency Calculations on Complex Molecular Systems." J. Chem. Theory Comput. 2018, 14(7), 3459-3467

  • Ren, Z.; Sunderland, T. L.; Tortoreto, C.; Yang, T.; Berry, J. F.;* Musaev, D. G.;* Davies, H. M. L.* "Comparison of reactivity and enantioselectivity between chiral bimetallic catalysts: bismuth–rhodium-and dirhodium-catalyzed carbene chemistry." ACS Catal. 2018, 8(11), 10676-10682

  • Huang, M.;† Yang, T.;† Paretsky, J. D.; Berry, J. F.;* Schomaker, J. M.* "Inverting steric effects: Using “attractive” noncovalent interactions to direct silver-catalyzed nitrene transfer." J. Am. Chem. Soc. 2017, 139(48), 17376-17386

  • Varela-Alvarez, A.;† Yang, T.;† Jennings, H.; Kornecki, K. P.; Macmillan, S. N.; Lancaster, K. M.; Mack, J. B. C.; Du Bois, J.; Berry, J. F.;* Musaev, D. G.* "Rh2 (II, III) catalysts with chelating carboxylate and carboxamidate supports: electronic structure and nitrene transfer reactivity." J. Am. Chem. Soc. 2016, 138(7), 2327-2341

  • Corcos, A. R.; Pap, J. S.; Yang, T.; Berry, J. F.* "A synthetic oxygen atom transfer photocycle from a diruthenium oxyanion complex." J. Am. Chem. Soc. 2016, 138(31), 10032-10040

  • Yang, T.; Quesne, M. G.; Neu, H. M.; Cantú Reinhard, F. G.; Goldberg, D. P.;* de Visser, S. P.* "Singlet versus triplet reactivity in an mn (v)–oxo species: testing theoretical predictions against experimental evidence." J. Am. Chem. Soc. 2016, 138(38), 12375-12386

  • Baglia, R. A.; Krest, Courtney M; Yang, T.; Leeladee, Pannee; Goldberg, D. P.* "High-Valent Manganese–Oxo Valence Tautomers and the Influence of Lewis/Brönsted Acids on C–H Bond Cleavage." Inorg. Chem. 2016, 55(20), 10800-10809

  • Dolan, N. S.;† Scamp, R. J.;† Yang, T.;† Berry, J. F.;* Schomaker, J. M.* "Catalyst-controlled and tunable, chemoselective silver-catalyzed intermolecular nitrene transfer: Experimental and computational studies." J. Am. Chem. Soc. 2016, 138(44), 14658-14667

  • Widger, L. R.; Davies, C. G.; Yang, T.; Siegler, M. A.; Troeppner, O.; Jameson, G. N. L.;* Ivanović-Burmazović, I.; Goldberg, D. P.* "Dramatically accelerated selective oxygen-atom transfer by a nonheme iron (IV)-oxo complex: tuning of the first and second coordination spheres." J. Am. Chem. Soc. 2014, 136(7), 2699-2702

  • Widger, L. R.; Jiang, Y.; McQuilken, A. C.; Yang, T.; Siegler, M. A.; Matsumura, H.; Moënne-Loccoz, P.; Kumar, D.; de Visser, S. P.;* Goldberg, D. P.* "Thioether-ligated iron (II) and iron (III)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere." Dalton Trans. 2014, 43(20), 7522-7532

  • Neu, H. M.; Yang, T.; Baglia, R. A.; Yosca, T. H.; Green, M. T.; Quesne, M. G.; de Visser, S. P.;* Goldberg, D. P.* "Oxygen-atom transfer reactivity of axially ligated Mn (V)–Oxo complexes: evidence for enhanced electrophilic and nucleophilic pathways." J. Am. Chem. Soc. 2014, 136(39), 13845-13852

†these authors contributed equally.

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