Publications
At NTHU
Lee, Z.-H.; Chen, Y.-T.; Chang, H.-T.; Yang, T.* "A Joint Semi-Supervised Variational Autoencoder and Transfer Learning Model for Designing Molecular Transition Metal Complexes."
Wu, Y.-T.; Kumbhar, S.; Tsai, R.-F.; Yang, Y.-C.; Zeng, W.-Q.; Hsu, W.-C.; Chiang, Y.-W.; Yang, T.;* Lu, I-C.;* Wang, Y.-H.* "Manipulating the Rate and Overpotential for Enhanced Electrochemical Water Oxidation: Mechanistic Insights for Cobalt Catalysts Bearing Non-innocent Bis(benzimidazole)pyrazolide Ligands."
submitted
Lee, Z.-H.; Lin, P. C.; Yang, T.* "Inverse Design of Ligands Using A Deep Generative Model Semi-supervised by A Data-driven Ligand Field Strength Metric."
Ting, J.-H.; Lin, P.-C.; Gupta, S.; Liu, C.-H.; Yang, T.; Lee, C.-Y.; Lai, Y.-T.;* Tai, N.-H.* "Dipole Moment as Underlying Mechanism for Enhancing Immobilization of Glucose Oxidase by Ferrocene-Chitosan for Superior Specificity Non-invasive Glucose Sensing."
Hsu, W.-C.; Zeng, W.-Q.; Lu, I.-C.* Yang, T.;* Wang, Y.-H.* "Dinuclear Cobalt Complexes for Homogeneous Water Oxidation: Tuning Rate and Overpotential Through the Redox Non-Innocent Ligand."
Prior to NTHU
He, X.; Iliescu, A.; Yang, T.; Arguilla, M. Q.; Chen, T.; Kulik, H. J.; Dincă, M.* "Reversible O–O Bond Scission and O2 evolution at MOF-supported Tetramanganese Clusters."
Subramanian, A.; Greenman, K. P.; Gervaix, A.; Yang, T.; Gomez-Bombarelli, R.* "Automated patent extraction powers generative modeling in focused chemical spaces."
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."
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."
†these authors contributed equally.
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."
Mohapatra, S.; Yang, T.; Gómez-Bombarelli, R.* "Reusability report: Designing organic photoelectronic molecules with descriptor conditional recurrent neural networks."
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."
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."
Janet, J. P.; Duan, C.; Yang, T.; Nandy, A.; Kulik, H. J.* "A quantitative uncertainty metric controls error in neural network-driven chemical discovery."
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."
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
†these authors contributed equally.
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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
†these authors contributed equally.
Corcos, A. R.; Pap, J. S.; Yang, T.; Berry, J. F.* "A synthetic oxygen atom transfer photocycle from a diruthenium oxyanion complex."
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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."
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."
†these authors contributed equally.
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."
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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."
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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."
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."