Education

PhD, University of Wisconsin-Madison (2018)
BS, University of Wisconsin-Madison (2013)   

Professional Experience

Research Interest

Quantum chemistry modeling, machine learning (deep learning), artificial intelligence, transition metal complex, molecular catalysis

Publications

1. “Numerical Nuclear Second Derivatives on a Computing Grid: Enabling and Accelerating Frequency Calculations on Complex Molecular Systems,” J. Chem. Theory Comput. 2018, 14, 3459. Yang, T.;* Berry, J. F.*
2. “Inverting Steric Effects: Using 'Attractive' Non-Covalent Interactions to Direct Silver- Catalyzed Nitrene Transfer,” J. Am. Chem. Soc. 2017, 139, 17376. Huang, M.;^⊥ Yang, T.;^⊥ Paretsky, J.; Berry, J. F.;* Schomaker, J. M.*
3. “Catalyst-Controlled and Tunable, Chemoselective Silver-Catalyzed Intermolecular Nitrene Transfer: Experimental and Computational Studies,” J. Am. Chem. Soc. 2016, 138, 14658. Dolan, N. S.;^⊥ Scamp, R. J.;^⊥ Yang, T.;^⊥ Berry, J. F.;* Schomaker, J. M.*
4. “Singlet versus Triplet Reactivity in an Mn(V)-Oxo Species: Testing Theoretical Predictions Against Experimental Evidence,” J. Am. Chem. Soc. 2016, 138, 12375. Yang, T.; Quesne, M. G.; Neu, H. M.; Cantu, F. G.; Goldberg, D. P.;* de Visser, S. P.*
5. “Rh₂(II,III) Catalysts with Chelating Carboxylate and Carboxamidate Supports: Electronic Structure and Nitrene Transfer Reactivity,” J. Am. Chem. Soc. 2016, 138, 2327. Varela-Álvarez, 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.
6. “Seeing is believing: Experimental spin states from machine learning model structure predictions,” J. Phys. Chem. A, 2020, 124, 3286. Taylor, M. G.; Yang, T.; Lin, S.; Nandy, A.; Janet, J. P.; Duan, C.; Kulik, H. J.*
7. “Formation of the N≡ N Triple Bond from Reductive Coupling of a Paramagnetic Diruthenium Nitrido Compound,” J. Am. Chem. Soc. 2022, 144, 3259. Park, S. V.; Corcos, A. R.; Jambor, A. N.; Yang, T.; Berry, J. F.*
8. “Reusability report: Designing organic photoelectronic molecules with descriptor conditional recurrent neural networks,” Nat. Mach. Intell. 2020, 2, 749. Mohapatra, S.; Yang, T.; Gomez-Bombarelli, R.*
9. “Active learning and neural network potentials accelerate molecular screening of ether-based solvate ionic liquids,” Chem. Comm., 2020, 56, 8920. Wang, W.; Yang, T.; Harris, W. H.; Gomez-Bombarelli, R.*
10. “Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis,” Front. Chem., 2019, 7, 219. Liu, F.; Yang, T.; Yang, J.; Xu, E.; Bajaj, A.; Kulik, H. J.*
11. “Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry,” Inorg. Chem., 2019, 58, 10592. Janet, J. P.; Liu, F.; Nandy, A.; Duan, C.; Yang, T.; Lin, S.; Kulik, H. J.*
12. “A quantitative uncertainty metric controls error in neural network-driven chemical discovery,” Chem. Sci. 2019, 10, 7913. Janet, J. P.; Duan, C.; Yang, T.; Nandy, A.; Kulik, H. J.*
13. “Comparison of reactivity and enantioselectivity between chiral bimetallic catalysts: bismuth–rhodium-and dirhodium-catalyzed carbene chemistry,” ACS Catal. 2018, 8, 10676. Ren, Z.; Sunderland, T. L.; Tortoreto, C.; Yang, T.; Berry, J. F.;* Musaev, D. G.;* Davies, H. M. L.*
14. “High-Valent Manganese–Oxo Valence Tautomers and the Influence of Lewis/Brönsted Acids on C–H Bond Cleavage,” Inorg. Chem. 2016, 55, 10800. Baglia, R. A.; Krest, C. M.; Yang, T.; Leeladee, P.; Goldberg, D. P.*
15. “A Synthetic Oxygen Atom Transfer Photocycle from a Diruthenium Oxyanion Complex,” J. Am. Chem. Soc. 2016, 138, 10032. Corcos, A. R.; Pap, J. S.; Yang. T.; Berry, J. F.*
16. “Oxygen-Atom Transfer Reactivity of Axially Ligated Mn(V)−Oxo Complexes: Evidence for Enhanced Electrophilic and Nucleophilic Pathways,” J. Am. Chem. Soc. 2014, 136, 13845. Neu, H. M.; Yang, T.; Baglia, R. A.; Yosca, T. H.; Green, M. T.; Quesne, M. G.; de Visser, S. P.;* Goldberg, D. P.*
17. “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, 2699. Widger, L. R.; Davies, C. G.; Yang, T.; Siegler, M. A.; Troeppner, O.; Jameson, G. N. L.;* Ivanovic-Burmazovic, I.; Goldberg, D. P.*
18. “Thioether-ligated iron(II) and iron(III)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere,” Dalton Trans. 2014, 43, 7522. Widger, L. R.; Jiang, Y.; McQuilken, A. C.; Yang, T.; Siegler, M. A.; Matsumura, H.; Moenne-Loccoz, P.;* Kumar, D.; de Visser, S. P.;* Goldberg, D. P.*
19. “Dramatic Influence of an Anionic Donor on the Oxygen-Atom Transfer Reactivity of a MnV–Oxo Complex,” Chem. Eur. J. 2014, 20, 14584. Neu, H. M.; Quesne, M. G.; Yang, T.; Prokop-Prigge, K. A.; Lancaster, K. M.; Donohoe, J.; DeBeer, S.; de Visser, S. P.;* Goldberg, D. P.*