| A quantitative uncertainty metric controls error in neural network-driven chemical discovery JP Janet, C Duan, T Yang, A Nandy, HJ Kulik Chemical science 10 (34), 7913-7922, 2019 | 147 | 2019 |
| Catalyst-controlled and tunable, chemoselective silver-catalyzed intermolecular nitrene transfer: Experimental and computational studies NS Dolan, RJ Scamp, T Yang, JF Berry, JM Schomaker Journal of the American Chemical Society 138 (44), 14658-14667, 2016 | 120 | 2016 |
| Rh2(II,III) Catalysts with Chelating Carboxylate and Carboxamidate Supports: Electronic Structure and Nitrene Transfer Reactivity A Varela-Alvarez, T Yang, H Jennings, KP Kornecki, SN Macmillan, ... Journal of the American Chemical Society 138 (7), 2327-2341, 2016 | 87 | 2016 |
| Singlet versus triplet reactivity in an mn (v)–oxo species: testing theoretical predictions against experimental evidence T Yang, MG Quesne, HM Neu, FG Cantú Reinhard, DP Goldberg, ... Journal of the American Chemical Society 138 (38), 12375-12386, 2016 | 79 | 2016 |
| Designing in the face of uncertainty: exploiting electronic structure and machine learning models for discovery in inorganic chemistry JP Janet, F Liu, A Nandy, C Duan, T Yang, S Lin, HJ Kulik Inorganic Chemistry 58 (16), 10592-10606, 2019 | 78 | 2019 |
| Oxygen-atom transfer reactivity of axially ligated Mn (V)–Oxo complexes: evidence for enhanced electrophilic and nucleophilic pathways HM Neu, T Yang, RA Baglia, TH Yosca, MT Green, MG Quesne, ... Journal of the American Chemical Society 136 (39), 13845-13852, 2014 | 67 | 2014 |
| Dramatically accelerated selective oxygen-atom transfer by a nonheme iron (IV)-oxo complex: tuning of the first and second coordination spheres LR Widger, CG Davies, T Yang, MA Siegler, O Troeppner, GNL Jameson, ... Journal of the American Chemical Society 136 (7), 2699-2702, 2014 | 56 | 2014 |
| Inverting steric effects: Using “attractive” noncovalent interactions to direct silver-catalyzed nitrene transfer M Huang, T Yang, JD Paretsky, JF Berry, JM Schomaker Journal of the American Chemical Society 139 (48), 17376-17386, 2017 | 50 | 2017 |
| Seeing is believing: Experimental spin states from machine learning model structure predictions MG Taylor, T Yang, S Lin, A Nandy, JP Janet, C Duan, HJ Kulik The Journal of Physical Chemistry A 124 (16), 3286-3299, 2020 | 45 | 2020 |
| High-Valent Manganese–Oxo Valence Tautomers and the Influence of Lewis/Brönsted Acids on C–H Bond Cleavage RA Baglia, CM Krest, T Yang, P Leeladee, DP Goldberg Inorganic chemistry 55 (20), 10800-10809, 2016 | 45 | 2016 |
| Active learning and neural network potentials accelerate molecular screening of ether-based solvate ionic liquids W Wang, T Yang, WH Harris, R Gómez-Bombarelli Chemical Communications 56 (63), 8920-8923, 2020 | 38 | 2020 |
| Bridging the homogeneous-heterogeneous divide: modeling spin for reactivity in single atom catalysis F Liu, T Yang, J Yang, E Xu, A Bajaj, HJ Kulik Frontiers in chemistry 7, 219, 2019 | 35 | 2019 |
| A synthetic oxygen atom transfer photocycle from a diruthenium oxyanion complex AR Corcos, JS Pap, T Yang, JF Berry Journal of the American Chemical Society 138 (31), 10032-10040, 2016 | 31 | 2016 |
| Comparison of reactivity and enantioselectivity between chiral bimetallic catalysts: bismuth–rhodium-and dirhodium-catalyzed carbene chemistry Z Ren, TL Sunderland, C Tortoreto, T Yang, JF Berry, DG Musaev, ... Acs Catalysis 8 (11), 10676-10682, 2018 | 30 | 2018 |
| Thioether-ligated iron (II) and iron (III)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere LR Widger, Y Jiang, AC McQuilken, T Yang, MA Siegler, H Matsumura, ... Dalton Transactions 43 (20), 7522-7532, 2014 | 28 | 2014 |
| Dramatic Influence of an Anionic Donor on the Oxygen‐Atom Transfer Reactivity of a MnV–Oxo Complex HM Neu, MG Quesne, T Yang, KA Prokop‐Prigge, KM Lancaster, ... Chemistry–A European Journal 20 (45), 14584-14588, 2014 | 27 | 2014 |
| Formation of the N≡ N Triple Bond from Reductive Coupling of a Paramagnetic Diruthenium Nitrido Compound SV Park, AR Corcos, AN Jambor, T Yang, JF Berry Journal of the American Chemical Society 144 (7), 3259-3268, 2022 | 6 | 2022 |
| Reusability report: Designing organic photoelectronic molecules with descriptor conditional recurrent neural networks S Mohapatra, T Yang, R Gómez-Bombarelli Nature Machine Intelligence 2 (12), 749-752, 2020 | 4 | 2020 |
| Numerical Nuclear Second Derivatives on a Computing Grid: Enabling and Accelerating Frequency Calculations on Complex Molecular Systems T Yang, JF Berry Journal of Chemical Theory and Computation 14 (7), 3459-3467, 2018 | 2 | 2018 |
| Dinuclear Cobalt Complexes for Homogeneous Water Oxidation: Tuning Rate and Overpotential through the Non‐Innocent Ligand WC Hsu, WQ Zeng, IC Lu, T Yang, YH Wang ChemSusChem 15 (21), e202201317, 2022 | 1 | 2022 |
David GoldbergProfessor of Chemistry, Johns Hopkins UniversityVerified email at jhu.edu
