PublicationsNumerical Nuclear Second Derivatives on a Computing Grid: Enabling and Accelerating Frequency Calcul2024/10/17Yang, T.;* Berry, J. F.* J. Chem. Theory Comput. 2018, 14, 3459. “
PublicationsSeeing is believing: Experimental spin states from machine learning model structure predictions2024/10/17Taylor, M. G.;⊥ Yang, T.;⊥ Lin, S.;⊥ Nandy, A.; Janet, J. P.; Duan, C.; Kulik, H. J.* J. Phys. Chem. A, 2020, 124, 3286.
PublicationsInverting Steric Effects: Using 'Attractive' Non-Covalent Interactions to Direct Silver- Catalyzed N2024/10/17Huang, M.;⊥ Yang, T.;⊥ Paretsky, J.; Berry, J. F.;* Schomaker, J. M.* J. Am. Chem. Soc. 2017, 139, 17376
PublicationsCatalyst-Controlled and Tunable, Chemoselective Silver-Catalyzed Intermolecular Nitrene Transfer: Ex2024/10/17Dolan, N. S.;⊥ Scamp, R. J.;⊥ Yang, T.;⊥ Berry, J. F.;* Schomaker, J. M.* J. Am. Chem. Soc. 2016, 138, 14658
PublicationsSinglet versus Triplet Reactivity in an Mn(V)–Oxo Species2024/10/17Yang, T.; Quesne, M. G.; Neu, H. M.; Cantu, F. G.; Goldberg, D. P.;* de Visser, S. P.* J. Am. Chem. Soc. 2016, 138, 12375.
PublicationsRh2(II,III) Catalysts with Chelating Carboxylate and Carboxamidate Supports2024/10/17Varela-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.* J. Am. Chem. Soc. 2016, 138, 2327.
PublicationsA Bis-Cyclopentadienyl Ligand-Supported Di-Iron Trihydride Motif as a Synthon for Access to Heterobi2024/10/17Tseng, C.-C.; Ding, Y.-W.; Chen, Z.-Y.; Lan, H.-Y.; Li, H.-J.; Cheng, Y.-S.; Kuo, T.-S.; Chen, P.-L.; Wu, W.-C.; Shi, F.-K.; Yang, T.; Liu, H.-J. Inorg. Chem. 2024, 63, 11361
PublicationsDipole moment as the underlying mechanism for enhancing the immobilization of glucose oxidase by fer2024/10/17Ting, J.-H.; Lin, P.-C.; Gupta, S.; Liu, C.-H.; Yang, T.; Lee, C.-Y.; Lai, Y.-T.;* Tai, N.-H.* Nano. Adv., 2023, 5, 4881
PublicationsAutomated patent extraction powers generative modeling in focused chemical spaces2024/10/17Subramanian, A.; Greenman, K. P.; Gervaix, A.; Yang, T.; Gomez-Bombarelli, R.* Digital Discovery 2023, 2, 1006
PublicationsReversible O–O Bond Scission and O2 Evolution at MOF-Supported Tetramanganese Clusters2024/10/17He, X.; Yang, T.; Iliescu, A.; Arguilla, M. Q.; Chen, T.; Kulik, H. J.; Dincă, M.* J. Am. Chem. Soc. 2023, 145, 16872
PublicationsFormation of the N≡N Triple Bond from Reductive Coupling of a Paramagnetic Diruthenium Nitrido Compo2024/10/17Park, S. V.; Corcos, A. R.; Jambor, A. N.; Yang, T.; Berry, J. F.* J. Am. Chem. Soc. 2022, 144, 3259
PublicationsReusability report: Designing organic photoelectronic molecules with descriptor conditional recurren2024/10/1717. Mohapatra, S.; Yang, T.; Gomez-Bombarelli, R.* Nat. Mach. Intell. 2020, 2, 749