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國立清華大學化學系 Department of Chemistry
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楊自雄

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職稱：
助理教授                                                    
學歷：
美國威斯康辛大學麥迪遜分校化學系博士(2018)
美國威斯康辛大學麥迪遜分校學士(2013)
辦公室位置：
研究室位置：
 化學館R409
化學館R505、化學館R305
辦公室分機：
研究室分機：
 (03)5715131 ext 33359
 
電子信箱：
 tyang@mx.nthu.edu.tw
個人網站：
 智動化分子研發實驗室

經歷：
2022 ~
2018 ~ 2021
國立清華大學助理教授
博士後研究：麻省理工學院

研究領域：
磁性控制催化反應、化學反應機理計算、人工智慧分子設計

期刊論文：
  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.*
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