University of Notre Dame

Publications

Savoie group research papers

2026

  1. Shao, W.; Nian, Z.; Lu, Y.; Yang, H.; Yu, Y.; Savoie, B. M.; Dou, L. Geometric frustration in morphologically chiral nanoribbons of layered perovskites. Nat. Synth. 2026.
  2. Kozarekar, S. S.; Lin, D.; Deshmukh, G.; Hu, Q.; Ogunfowora, L.; Wu, P.; Savoie, B.; Dou, L.; Gao, H.; Broadbelt, L. J. Understanding Polymer Zip Length through the Lens of Mechanistic Modeling. Macromolecules 2026, 59 (18), 9986–9998.
  3. Yuksel, B.; Fortney, D. D.; Savoie, B. M. Side-Chain Grafting Frequency Controls Trap Formation and Polaron Mobility in Organic Mixed Conductors. Macromolecules 2026, 59 (18), 10587–10595.
  4. Guo, H.; Yeo, H.; Yang, Z.; Shu, C.; Liou, Y.-K.; Zhang, B.; Hsu, S.-N.; Savoie, B. M.; Guo, Y.; Pink, M.; Boudouris, B. W.; Rajca, A. Large Magnetoresistance in Tetracyanoquinodimethane (TCNQ) Charge–Transfer Complex of a Stable S = 1/2 Tetrazolinyl Radical. J. Am. Chem. Soc. 2026, 148 (28), 29966–29984.
  5. Roy Miller, E.; Sathyaseelan, V.; Gilley, D. M.; Isayev, O.; Savoie, B. M. Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves. J. Chem. Theory Comput. 2026, 22 (14), 7264–7273.
  6. Tang, Y.; Lin, C.; Nian, Z.; Gries, T. W.; Kim, J. H.; Pedersen, K. R.; Yang, Y.-T.; Hill, S.; Sathyaseelan, V.; Wang, Y.; Yang, H.; Zhao, H.; Xu, W.; Liu, Z.-F.; Luo, X.; Li, Y.; Yuan, C.; Huang, L.; Zhu, C.; Graham, K. R.; Musiienko, A.; Savoie, B. M.; Dou, L. Selective Bidentate Coordination Reconstructs Residual PbI2 to Homogenize Interfacial Energetics in Perovskite Solar Cells. J. Am. Chem. Soc. 2026, 148 (28), 29921–29931.
  7. Sathyaseelan, V.; Savoie, B. M. Fluoride Electrolyte Discovery via Reactivity Guided Genetic Algorithms. J. Phys. Chem. B 2026, 130 (27), 6847–6858.
  8. Chawla, N. V.; González-Montiel, G. A.; Guo, K.; Guo, T.; Hua, T.; Huang, X.; Inae, E.; Jiang, M.; Le, K.; Liu, G.; Maier, J. C.; Moniz, N.; Nogueira, B.; Pan, D.; Piguave, B. V.; Savoie, B. M.; Schofield, A. B.; Shen, Y.; Taylor, A.; Zhang, X.; Zhu, Y.; Wiest, O. Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms. Chem. Rev. 2026, 126 (13), 7587–7635.
  9. Seo, B.; Hu, Q.; Wei, Z.; Luo, X.; Dou, L.; Savoie, B. M. Design Rules for Thermally Depolymerizable Polybutadienes. Macromolecules 2026, 59 (10), 5739–5747.
  10. Amaro, R. E.; Batista, V.; Blumberger, J.; Choong, Y. S.; Corminboeuf, C.; Cournia, Z.; Cui, Q.; De Vivo, M.; Evangelista, F. A.; Gao, Y. Q.; Ghosh, D.; He, X.; Isayev, O.; Khalid, S.; Kirchmair, J.; Kitchin, J. R.; Liu, H.; Naidoo, K. J.; Nguyen, D.; Nunes Alves, A.; Palermo, G.; Savoie, B.; Soares, T. A.; Tiwary, P.; Wei, G.; Zheng, X.; Zhu, T.; Merz, K. M.; Gagliardi, L. Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry. J. Chem. Theory Comput. 2026, 22 (9), 4199–4200.
  11. Gilley, D. M.; Sathyaseelan, V.; Savoie, B. M. Escaping Vibrational Purgatory: Hybrid kMC/MD Algorithms for Atomistic Simulations of Slow Reaction Chemistry. J. Chem. Theory Comput. 2026, 22 (8), 4160–4170.
  12. Wu, P.; Marquardt, A. V.; Hu, Q.; Ogunfowora, L. A.; Kim, J. H.; Huang, E.; Savoie, B. M.; Dou, L. Enhancing Polystyrene Circularity via Functionalized Weak Linkages. Macromolecules 2026, 59 (5), 3104–3112.
  13. Lin, C.; Tang, Y.; Nian, Z.; Coffey, A. H.; Wang, Y.; Yang, H.; Wu, P.; Yang, Y.-T.; Joy, S.; Graham, K. R.; Xu, W.; Zhu, C.; Savoie, B. M.; Dou, L. Intralayer bidentate diammoniums for stable two-dimensional perovskites. Nat. Chem. 2026, 18 (2), 275–282.
  14. Singla, V.; Savoie, B. M. More Bang for Your Bond: Small-Molecule Kinetics as Predictors of Polymer Stability. ACS Appl. Polym. Mater. 2026, 8 (2), 748–756.
  15. Kim, J. H.; Simon, J.; Shao, W.; Nian, Z.; Yang, H.; Chen, P.; Triplett, B.; Li, Z.; Wu, P.; Chen, Y.; Farheen, H.; Pagadala, K.; Choi, K. R.; Fruhling, C. B.; Förstner, J.; Boltasseva, A.; Savoie, B. M.; Shalaev, V. M.; Dou, L. Hydrogen-Bonded Organic Framework Enables Phase-Pure Layered Tin Perovskite Nanowires for Room-Temperature Lasing. J. Am. Chem. Soc. 2026, 148 (1), 483–493.
  16. Sathyaseelan, V.; Morgan, J.; Savoie, B. M. Kinetics overcome thermodynamics in primitive analogs of the reverse tricarboxylic acid cycle. Chem. Sci. 2026, 17 (12), 6197–6207.
  17. Schofield, A. B.; Jin, T.; Miller, E. R.; Savoie, B. M. Generalized molecular property imputation using a flexible transformer architecture. Digital Discovery 2026, 5 (9), 3946–3954.

2025

  1. Wei, Z.; Kim, H.; Haque, N.; Hu, Q.; Ma, K.; Wang, K.; Zhang, S.; Luo, X.; Lee, Y. H.; Choi, S. Q.; Davis, C. S.; Savoie, B. M.; Dou, L. Force‐Induced Selective Carbon‐Carbon Bond Cleavage in Mechanoresponsive Topochemical Polymers. Advanced Materials 2025, 38 (2), e10482.
  2. Fortney, D. D.; Savoie, B. M. Data-Driven Coarse-Graining with Simple Functional Forms. J. Chem. Theory Comput. 2025, 21 (16), 7743–7754.
  3. Hsu, H.-H.; Jin, T.; Savoie, B. M. Reaction Exploration Reveals Strong Kinetic Filtering in Li-Ion Battery Electrolyte Degradation. J. Phys. Chem. Lett. 2025, 16 (30), 7685–7694.
  4. Zhao, Q.; Singla, V.; Hsu, H.-H.; Savoie, B. M. Graphically Defined Model Reactions Are Extensible, Accurate, and Systematically Improvable. J. Chem. Theory Comput. 2025, 21 (13), 6572–6583.
  5. Wu, P.; Hu, Q.; Marquardt, A. V.; Ogunfowora, L. A.; Kim, J. H.; Tang, Y.; Lin, C.; Savoie, B. M.; Dou, L. Photoinduced bulk polymerization strategy in melt state for recyclable polydiene derivatives. Nat. Chem. 2025, 17 (7), 1091–1098.
  6. Yeo, H.; Sorensen, C. C.; Tahir, H.; Marquardt, A.; Yang, Y.-F.; Legaux, N.; Savoie, B. M.; Leibfarth, F. A.; Boudouris, B. W. Stereoregular radical polymers enable selective spin transfer. Sci. Adv. 2025, 11 (12), eadr4004.
  7. Jackson, N. E.; Savoie, B. M. Ten Problems in Polymer Reactivity Prediction. Macromolecules 2025, 58 (4), 1737–1754.
  8. Hu, Q.; Luo, X.; Ogunfowora, L. A.; Athaley, A.; DesVeaux, J. S.; Klein, B. C.; Xu, S.; Wu, P.; Wei, Z.; Lin, C.; Haraniya, T.; Maiorano, D.; Boudouris, B.; Mei, J.; Urgun-Demirtas, M.; Beckham, G. T.; Savoie, B. M.; Dou, L. Scalable, biologically sourced depolymerizable polydienes with intrinsically weakened carbon–carbon bonds. Nat Chem Eng 2025, 2 (2), 130–141.
  9. Woulfe, M.; Savoie, B. M. Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration. J. Chem. Theory Comput. 2025, 21 (3), 1276–1291.
  10. Wu, P.; Hu, Q.; Ogunfowora, L. A.; Li, Z.; Marquardt, A. V.; Savoie, B. M.; Dou, L. Toward Sustainable Polydienes. J. Am. Chem. Soc. 2025.
  11. Tahir, H.; Liu, K.; Yang, Y.-F.; Baruah, K.; Savoie, B. M.; Boudouris, B. W. Verdazyl Radical Polymers for Advanced Organic Spintronics. Nat Commun 2025, 16 (1), 652.
  12. Jin, T.; Singla, V.; Hsu, H.-H.; M. Savoie, B. Large Property Models: A New Generative Machine-Learning Formulation for Molecules. Faraday Discussions 2025, 256 (0), 104–119.

2024

  1. Liu, G.; Hsu, H.; Samal, S.; Lee, W.; Ke, Z.; You, L.; Savoie, B. M.; Mei, J. Selenium Dioxide Catalyzed Polymerization of N‐doped Poly(benzodifurandione) (n‐PBDF) and Its Derivatives. Angew Chem Int Ed 2024, 64 (6), e202418668.
  2. Jin, T.; Savoie, B. M. Deductive Machine Learning Challenges and Opportunities in Chemical Applications. Annual Review of Chemical and Biomolecular Engineering 2024, 15 (1), 343–360.
  3. Vaddadi, S. M.; Zhao, Q.; Savoie, B. M. Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability. J. Phys. Chem. A 2024, 128 (13), 2543–2555.
  4. Singla, V.; Zhao, Q.; Savoie, B. M. Machine learning of stability scores from kinetic data. Digital Discovery 2024, 3 (9), 1729–1737.
  5. Jin, T.; Zhao, Q.; Schofield, A. B.; Savoie, B. M. Deductive machine learning models for product identification. Chem. Sci. 2024, 15 (30), 11995–12005.
  6. Medvedev, G. A.; Yungbluth, J. C.; Savoie, B. M.; Caruthers, J. M. Model for the Shape of the Relaxation Spectrum in Glass Formers. J. Phys. Chem. B 2024, 128 (47), 11825–11838.
  7. Tahir, H.; Flores-Hansen, C.; Hsu, S.-N.; Liang, Z.; Naga, J.; Dilley, N. R.; Savoie, B. M.; Boudouris, B. W. Spintronic Pathways in a Nonconjugated Radical Polymer Glass. Advanced Materials, 2406727.
  8. Wang, K.; Lin, Z.-Y.; De, A.; Kocoj, C. A.; Shao, W.; Yang, H.; He, Z.; Coffey, A. H.; Fruhling, C. B.; Tang, Y.; Varadharajan, D.; Zhu, C.; Zhao, Y. S.; Boltasseva, A.; Shalaev, V. M.; Guo, P.; Savoie, B. M.; Dou, L. Two-Dimensional-Lattice-Confined Single-Molecule-like Aggregates. Nature 2024, 633 (8030), 567–574.
  9. Shao, W.; Kim, J. H.; Simon, J.; Nian, Z.; Baek, S.-D.; Lu, Y.; Fruhling, C. B.; Yang, H.; Wang, K.; Park, J. Y.; Huang, L.; Yu, Y.; Boltasseva, A.; Savoie, B. M.; Shalaev, V. M.; Dou, L. Molecular Templating of Layered Halide Perovskite Nanowires. Science 2024, 384 (6699), 1000–1006.
  10. Hwang, J.; Zhao, Q.; Ahmed, M.; Yakisan, A. C.; Espenship, M. F.; Laskin, J.; Savoie, B. M.; Mei, J. Reductive Doping Inhibits the Formation of Isomerization-Derived Structural Defects in N-Doped Poly(Benzodifurandione) (n-PBDF). Angewandte Chemie International Edition 2024, 63 (18), e202401465.
  11. Wardzala, J. J.; King, D. S.; Ogunfowora, L.; Savoie, B.; Gagliardi, L. Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations. ACS Cent. Sci. 2024.
  12. Ogunfowora, L. A.; Singh, I.; Arellano, N.; Pattison, T. G.; Magbitang, T.; Nguyen, K.; Ransom, B.; Lionti, K.; Nguyen, S.; Topura, T.; Delenia, E.; Sherwood, M.; Savoie, B. M.; Wojtecki, R. Reactive Vapor-Phase Inhibitors for Area-Selective Depositions at Tunable Critical Dimensions. ACS Appl. Mater. Interfaces 2024.

2023

  1. Tahir, H.; Eedugurala, N.; Hsu, S.-N.; Mahalingavelar, P.; Savoie, B. M.; Boudouris, B. W.; Azoulay, J. D. Large Room-Temperature Magnetoresistance in a High-Spin Donor–Acceptor Conjugated Polymer. Advanced Materials 2023, 36 (5), 2306389.
  2. Akkiraju, S.; Gilley, D. M.; Savoie, B. M.; Boudouris, B. W. Anomalous Magnetoresistance in a Nonconjugated Radical Polymer Glass. Proceedings of the National Academy of Science. 2023, 12 (43), e2308741120.
  3. Perera, K.; Wu, W.; Jenkins, K. A.; Espenship, M. F.; Zeller, M.; You, L.; Ahmed, M.; Lang, K.; Liu, G.; Chaudhary, J.; Abtahi, A.; Forbes, D.; Laskin, J.; Savoie, B. M.; Mei, J. Degradation Pathways of Conjugated Radical Cations. Chem. Mater. 2023, 35 (21), 9135–9149.
  4. Zhao, Q.; Savoie, B. M. Deep Reaction Network Exploration of Glucose Pyrolysis. Proceedings of the National Academy of Sciences 2023, 120 (34), e2305884120.
  5. Sun, J.; Wang, K.; Ma, K.; Park, J. Y.; Lin, Z.-Y.; Savoie, B. M.; Dou, L. Emerging Two-Dimensional Organic Semiconductor-Incorporated Perovskites─A Fascinating Family of Hybrid Electronic Materials. J. Am. Chem. Soc. 2023, 145 (38), 20694–20715.
  6. Khot, A.; Savoie, B. M. Δ-Learning Applied to Coarse-Grained Homogeneous Liquids. The Journal of Chemical Physics 2023, 159 (5), 054104.
  7. Jackson, N. E.; Savoie, B. M.; Statt, A.; Webb, M. A. Introduction to Machine Learning for Molecular Simulation. J. Chem. Theory Comput. 2023, 19 (14), 4335–4337.
  8. Zhao, Q.; Anstine, D. M.; Isayev, O.; Savoie, B. M. Δ2 Machine Learning for Reaction Property Prediction. Chem. Sci. 2023.
  9. Lin, Z.-Y.; Sun, J.; Shiring, S. B.; Dou, L.; Savoie, B. M. Design Rules for Two-Dimensional Organic Semiconductor-Incorporated Perovskites (OSiP) Gleaned from Thousands of Simulated Structures. Angewandte Chemie International Edition, e202305298.
  10. Tan, Y.; Li, J.; Li, S.; Yang, H.; Chi, T.; Shiring, S. B.; Liu, K.; Savoie, B. M.; Boudouris, B. W.; Schroeder, C. M. Enhanced Electron Transport in Nonconjugated Radical Oligomers Occurs by Tunneling. Nano Lett. 2023.
  11. Tan, Y.; Boudouris, B. W.; Savoie, B. M. Bridging the Monomer to Polymer Gap in Radical Polymer Design. ACS Macro Lett. 2023, 801–807.
  12. Liang, Z.; Hsu, S.-N.; Tan, Y.; Tahir, H.; Kim, H. J.; Liu, K.; Stoehr, J. F.; Zeller, M.; Dou, L.; Savoie, B. M.; Boudouris, B. W. Significant Charge Transport Effects Due to Subtle Molecular Changes in Nitroxide Radical Single Crystals. Cell Reports Physical Science 2023, 101409.
  13. Yungbluth, J. C.; Medvedev, G. A.; Savoie, B. M.; Caruthers, J. M. Unified Description for the Temperature Dependence of Mobility in Liquids. The Journal of Chemical Physics 2023, 158 (16), 164503.
  14. Sun, J.; Ma, K.; Lin, Z.-Y.; Tang, Y.; Varadharajan, D.; Chen, A. X.; Atapattu, H. R.; Lee, Y. H.; Chen, K.; Boudouris, B. W.; Graham, K. R.; Lipomi, D. J.; Mei, J.; Savoie, B. M.; Dou, L. Tailoring Molecular-Scale Contact at Perovskite/Polymeric Hole Transporting Material Interface for Efficient Solar Cells. Advanced Materials, 2300647.
  15. Davies, D. W.; Seo, B.; Park, S. K.; Shiring, S. B.; Chung, H.; Kafle, P.; Yuan, D.; Strzalka, J. W.; Weber, R.; Zhu, X.; Savoie, B. M.; Diao, Y. Unraveling Two Distinct Polymorph Transition Mechanisms in One N-Type Single Crystal for Dynamic Electronics. Nat Commun 2023, 14 (1), 1304.
  16. Zhao, Q.; Vaddadi, S. M.; Woulfe, M.; Ogunfowora, L. A.; Garimella, S. S.; Isayev, O.; Savoie, B. M. Comprehensive Exploration of Graphically Defined Reaction Spaces. Sci Data 2023, 10 (1), 145.
  17. Zhao, Q.; Garimella, S. S.; Savoie, B. M. Thermally Accessible Prebiotic Pathways for Forming Ribonucleic Acid and Protein Precursors from Aqueous Hydrogen Cyanide. J. Am. Chem. Soc. 2023.
  18. Seo, B.; Savoie, B. M. Evidence That Less Can Be More for Transferable Force Fields. J. Chem. Inf. Model. 2023, acs.jcim.2c01163.
  19. Wang, K.; Lin, Z.-Y.; Zhang, Z.; Jin, L.; Ma, K.; Coffey, A. H.; Atapattu, H. R.; Gao, Y.; Park, J. Y.; Wei, Z.; Finkenauer, B. P.; Zhu, C.; Meng, X.; Chowdhury, S. N.; Chen, Z.; Terlier, T.; Do, T.-H.; Yao, Y.; Graham, K. R.; Boltasseva, A.; Guo, T.-F.; Huang, L.; Gao, H.; Savoie, B. M.; Dou, L. Suppressing Phase Disproportionation in Quasi-2D Perovskite Light-Emitting Diodes. Nat Commun 2023, 14 (1), 397.
  20. Liang, Z.; Tan, Y.; Hsu, S.-N.; F. Stoehr, J.; Tahir, H.; B. Woeppel, A.; Debnath, S.; Zeller, M.; Dou, L.; M. Savoie, B.; W. Boudouris, B. Charge Transport and Antiferromagnetic Ordering in Nitroxide Radical Crystals. Molecular Systems Design & Engineering 2023.

2022

  1. Gribble, D. A.; Lin, Z.-Y.; Ghosh, S.; Savoie, B. M.; Pol, V. G. Mitigating Polysulfide Shuttles with Upcycled Alkali Metal Terephthalate Decorated Separators. Batteries 2022, 8 (12), 253.
  2. Zhao, Q.; Savoie, B. M. Algorithmic Explorations of Unimolecular and Bimolecular Reaction Spaces. Angewandte Chemie International Edition, e202210693.
  3. Luo, X.; Wei, Z.; Seo, B.; Hu, Q.; Wang, X.; Romo, J. A.; Jain, M.; Cakmak, M.; Boudouris, B. W.; Zhao, K.; Mei, J.; Savoie, B. M.; Dou, L. Circularly Recyclable Polymers Featuring Topochemically Weakened Carbon–Carbon Bonds. J. Am. Chem. Soc. 2022.
  4. Zhao, Q.; Xu, Y.; Greeley, J.; Savoie, B. M. Deep Reaction Network Exploration at a Heterogeneous Catalytic Interface. Nat Commun 2022, 13 (1), 4860.
  5. Iovanac, N. C.; MacKnight, R.; Savoie, B. M. Actively Searching: Inverse Design of Novel Molecules with Simultaneously Optimized Properties. J. Phys. Chem. A 2022.
  6. Tan, Y.; Hsu, S.-N.; Tahir, H.; Dou, L.; Savoie, B. M.; Boudouris, B. W. Electronic and Spintronic Open-Shell Macromolecules, Quo Vadis? J. Am. Chem. Soc. 2022.
  7. Ray, S.; Savoie, B. M.; Dudareva, N.; Morgan, J. A. Diffusion of Volatile Organics and Water in the Epicuticular Waxes of Petunia Petal Epidermal Cells. The Plant Journal 2022.
  8. Akriti; Lin, Z.-Y.; Park, J. Y.; Yang, H.; Savoie, B. M.; Dou, L. Anion Diffusion in Two-Dimensional Halide Perovskites. APL Materials 2022.
  9. Kim, S.; Seo, B.; Ramasamy, H. V.; Shang, Z.; Wang, H.; Savoie, B. M.; Pol, V. G. Ion–Solvent Interplay in Concentrated Electrolytes Enables Subzero Temperature Li-Ion Battery Operations. ACS Appl. Mater. Interfaces 2022, 14 (37), 41934–41944.
  10. Zhao, Q.; Hsu, H.-H.; Savoie, B. M. Conformational Sampling for Transition State Searches on a Computational Budget. J. Chem. Theory Comput. 2022, 18 (5), 3006–3016.
  11. Wei, Z.; Wang, X.; Seo, B.; Luo, X.; Hu, Q.; Jones, J.; Zeller, M.; Wang, K.; Savoie, B. M.; Zhao, K.; Dou, L. Side-Chain Control of Topochemical Polymer Single Crystals with Tunable Elastic Modulus. Angewandte Chemie International Edition 2022, 61 (49), e202213840.

2021

  1. A. Khot, B. M. Savoie. How Side-Chain Hydrophilicity Modulates Morphology and Charge Transport in Mixed Conducting Polymers. Journal of Polymer Science. (2021).
  2. Akriti, S. Zhang, Z-Y. Lin, E. Shi, B. P. Finkenauer, Y. Gao, A. J. Pistone, K. Ma, B. M. Savoie, L. Dou. Quantifying Anionic Diffusion in Two-Dimensional Halide Perovskites Lateral Heterostructures. Advanced Materials 2021, 2105183.
  3. B. Seo, Z-Y. Lin, Q. Zhao, M. A. Webb, and B. M. Savoie. Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force Fields. Journal of Chemical Information and Modeling 2021 61 (10), 5013-5027
  4. Q. Zhao, B. M. Savoie. Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks. Nature Computational Science 2021, 1, 479–490.
  5. Y. Tan, N. C. Casetti, B. W. Boudouris, B. M. Savoie. Molecular Design Features for Charge Transport in Non-Conjugated Radical Polymers. Journal of the American Chemical Society, 2021, 143, 11994-12002.
  6. A. Khot, B. M. Savoie. Top-Down Coarse-Grained Framework forCharacterizing Mixed Conducting Polymers. Macromolecules 2021, 54, 4889-4901.
  7. Akriti, E. Shi, S. B. Shiring, J. Yang, C. L. Atencio-Martinez, B. Yuan, X. Hu, Y. Gao, B. P. Finkenauer, A. J. Pistone, Y. Yu, P. Liao, B. M. Savoie, L. Dou. Layer-by-Layer Anionic Diffusion in Two-Dimensional Halide Perovskite Vertical Heterostructures. Nature Nanotechnology 2021, 16, 584-591.
  8. Rodriguez, J. R.; Seo, B.; Savoie, B. M.; Pol, V. G. Role of the Solvation Shell Structure and Dynamics on K-Ion and Li-Ion Transport in Mixed Carbonate Electrolytes. Batteries & Supercaps 2022, 5 (1), e202100223.
  9. T. Chi, S. Akkiraju, Z. Liang, Y. Tan, H. J. Kim, X. Zhao, B. M. Savoie, B. W. Boudouris. Design of an n-type Low Glass Transition Temperature Radical Polymer. Polymer Chemistry 2021, 12, 1448-1457.
  10. Q. Zhao, N. C. Iovanac, B. M. Savoie, Transferable Ring Corrections for Predicting Enthalpy of Formation of Cyclic Compounds. J. Chem. Inf. Model. 2021, 61, 2798–2805.

2020

  1. N. C. Iovanac, B. M. Savoie. Improving the generative performance of chemical autoencoders through transfer learning. Mach. Learn. Sci. Technol. (2020), vol. 1 (4), 045010.
  2. E. Shi, B. Yuan, S. B. Shiring, Y. Gao, Akriti, Y. Guo, C. Su, M. Lai, P. Yang, J. Kong, B. M. Savoie, Y. Yu, L. Dou. Two-dimensional halide perovskite lateral epitaxial heterostructures. Nature 2020, 580, 614-620.
  3. N. C. Iovanac, B. M. Savoie. Simpler is Better: How Linear Prediction Tasks Improve Transfer Learning in Chemical Autoencoders J. Phys. Chem. A (2020), vol. 124 (18), 3679–3685.
  4. J. Chung, A. Khot, B. M. Savoie, B. W. Boudouris. Recent Advances and Opportunities for Mixed Ion and Charge Conducting Polymers. ACS Macro Lett. 2020, 9, 5, 646–655.
  5. Q. Zhao, B. M. Savoie. A Self-Consistent Component Increment Theory for Predicting Enthalpy of Formation. J. Chem. Inf. Model. (2020), 60, 4, 2199–2207

2019

  1. Y. Gao, E. Shi, S. Deng, S. B. Shiring, J. M. Snaider, C. Liang, B. Yuan, R. Song, S. M. Janke, A. Liebman-Peláez, P. Yoo, M. Zeller, B. W. Boudouris, P. Liao, C. Zhu, V. Blum, Y. Yu, B. M. Savoie, L. Huang & L. Dou. Molecular engineering of organic–inorganic hybrid perovskites quantum wells. Nat. Chem., (2019) vol. 11 pp 1151-1157.
  2. A. Khot, S.B. Shiring, B. M. Savoie. Evidence of Information Limitations in Coarse-Grained Models. Evidence of Information Limitations in Coarse-Grained Models. J. Chem. Phys. (2019) vol. 151, 244105
  3. N. C. Iovanac, B. M. Savoie. Improved Chemical Prediction from Scarce Data Sets via Latent Space Enrichment. J. Phys. Chem. A (2019), vol. 123 (19), 4295–4302.
  4. D. A. Wilcox, J. Snaider, S. Mukherjee, L. Yuan, L. Huang, B. M. Savoie, B. W. Boudouris, Tuning the Interfacial and Energetic Interactions Between a Photoexcited Conjugated Polymer and Open-Shell Small Molecules. Soft Matter (2019), vol. 2, 294–10.

2018

  1. A. Gumyusenge, D. T. Tran, X. Luo, G. M. Pitch, Y. Zhao, A. K. Jenkins, T. J. Dunn, A. L. Ayzner, B. M. Savoie, J. Mei. Semiconducting polymer blends that exhibit stable charge transport at high temperatures. Science, (2018) vol. 362 pp 1131-1134.
  2. V. K. Davis, C. M. Bates, K. Omichi, B. M. Savoie, N. Momcilovic, Q. Xu, W. J. Wolf, M. A. Webb, K. J. Billings, N. H. Chou, S. Alayoglu, R. K. McKenney, I. M. Darolles, N. G. Nair, A. Hightower, D. Rosenberg, M. Ahmed, C. J. Brooks, T. F. Miller, R. H. Grubbs, S. C. Jones. Room-Temperature Cycling of Metal Fluoride Electrodes: Liquid Electrolytes for High-Energy Fluoride Ion Cells. Science, (2018) vol. 362 pp 1144–1148.
  3. Y. Joo, V. Agarkar, S. H. Sung, B. M. Savoie, B. W. Boudouris. A nonconjugated radical polymer glass with high electrical conductivity. Science, (2018) vol. 359 pp 1391-1395.
  4. M. A. Webb, U. Yamamoto,, B. M. Savoie, Z. G. Wang, T. F. Miller III. Globally Suppressed Dynamics in Ion-Doped Polymers. ACS Macro Lett. (2018), vol. 7, 734–738.

Before Purdue

  1. B. M. Savoie, M. A. Webb, T. F. Miller III. Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes. J. Phys. Chem. Lett., (2017) vol. 8 pp 641-646.
  2. Adam G. Gagorik, Brett Savoie, Nick Jackson, Ankit Agrawal, Alok Choudhary, Mark A. Ratner, George C. Schatz, and Kevin L. Kohlstedt. Improved Scaling of Molecular Network Calculations: The Emergence of Molecular Domains. J. Phys. Chem. Lett. , (2017) vol. 8, pp 415-421.
  3. M. A. Webb, B. M. Savoie, Z. G. Wang, T. F. Miller III. Chemically Specific Dynamic Bond Percolation Model for Ion Transport in Polymer Electrolytes. Macromolecules, (2015) vol. 48, 7346-7358.
  4. M. A. Webb, Y. Jung, D. E. Pesko, B. M. Savoie, U. Yamamoto, G. W. Coates, N. P. Balsara, Z. G. Wang, T. F. Miller III. Systematic Computational and Experimental Investigation of Lithium-Ion Transport Mechanisms in Polyester-Based Polymer Electrolytes. ACS Cent. Sci., (2015) vol. 1 pp. 198-205.
  5. N. E. Jackson, K. L. Kohlstedt, B. M. Savoie, M. O. de la Cruz, G. C. Schatz, L. X. Chen, M. A. Ratner. Conformational Order in Aggregates of Conjugated Polymers. J. Am. Chem. Soc. (2015) vol. 137 pp. 6254-6262.
  6. R. Turrisi, A. Sanguineti, M. Sassi, B. M. Savoie, A. Takai, G. Patriarca, M. Salamone, R. Ruffo, G. Vaccaro, F. Meinardi, T. J. Marks, A. Facchetti, L. Beverina. Stokes shift/emission efficient trade-off in donor-acceptor perylene monoimides for luminescent solar concentrators J. Mater. Chem. A., (2015), vol. 3, 8045-8054.
  7. N. E. Jackson, B. M. Savoie, L. X. Chen, M. A. Ratner. A Simple Index for Characterizing Charge Transport in Molecular Materials J. Phys. Chem. Lett., (2015), vol. 6, 1018-1021.
  8. B. M. Savoie, Scott Dunaisky, T. J. Marks, M. A. Ratner. The Scope and Limitations of Ternary Blend Organic Photovoltaics. Adv. Energy Mater., (2014), vol. 5, 201400891.
  9. B. M. Savoie, N. E. Jackson, L. X. Chen, T. J. Marks, M. A. Ratner. Mesoscopic Features of Charge Generation in Organic Semiconductors Acc. Chem. Res., (2014), vol. 47, 3385-3394.
  10. B. M. Savoie, K. L. Kohlstedt, N. E. Jackson, L. X. Chen, G. C. Shatz, T. J. Marks, M. A. Ratner. Mesoscopic Molecular Network Formation in Amorphous Organic Materials. Proc. Natl. Acad. Sci. USA., (2014), vol. 111, 10055-10060.
  11. N. E. Jackson, H. M. Heitzer, B. M. Savoie, M. G. Reuter, T. J. Marks, M. A. Ratner. Emergent Properties in Locally Ordered Materials. Isr. J. Chem., (2014), vol. 54, 454-466.
  12. H. M. Heitzer, B. M. Savoie, T. J. Marks, and M. A. Ratner. Organic Photovoltaics: Bridging Ultra-Fast and Diffusion-Limited Exciton Quenching Mechanisms Angew. Chem. Int. Ed. (2014), vol. 53, 7456-7460.
  13. B. M. Savoie, A. Rao, A. A. Bakulin, S. Gelinas, B. Movaghar, Richard H. Friend, T. J. Marks, M. A. Ratner. Unequal Partnership: Assymetric Roles of Polymeric Donor and Fullerene Acceptor in Generating Free Charge. J. Am. Chem. Soc. (2014), vol. 136, 2876-2884.
  14. N. E. Jackson, B. M. Savoie, K. L. Kohlstedt, T. J. Marks, L. X. Chen, M. A. Ratner. Structural and Conformational Dispersion in the Rational Design of Conjugated Polymers. Macromolecules. (2014), vol. 47, 987-992.
  15. N. E. Jackson, B. M. Savoie, K. L. Kohlstedt, M. Olvera de la Cruz, G. C. Schatz, L. X. Chen, M. A. Ratner. Controlling Conformations of Conjugated Polymers and Small Molecules: The Role of Nonbonding Interactions J. Am. Chem. Soc., (2013), vol. 28, 10475-10483.
  16. B. M. Savoie, B. Movaghar, T. J. Marks, M. A. Ratner. Simple Analytic Description of Collection Efficiency in Organic Photovolataics J. Phys. Chem. Lett. (2013), vol. 4, 704-709.
  17. B. M. Savoie, N. E. Jackson, T. J. Marks, M. A. Ratner. Reassessing the use of one-electron energetics in the design and characterization of organic photovoltaics. Phys. Chem. Chem. Phys. (2013), vol. 15, 4538-4547.
  18. D. X. Hu, B. M. Jones, B. M. Savoie, and R. J. Thomson Elimination of Butylcycloheptylprodigiosin as a Known Natural Product Inspired by an Evolutionary Hypothesis for Cyclic Prodigiosin Biosynthesis J. Nat. Prod. (2013), vol. 76, 1937-1945.
  19. H. Li, Z. Zhu, A. C. Fahrenbach, B. M. Savoie, C .Ke, J. C. Barnes, J. Lei, Y.-L Zhao, L. M . Lilley, T. J. Marks, M. A. Ratner, J. F. Stoddart. Mechanical Bond-Induced Radical Stabilization J. Am. Chem. Soc. (2012), vol. 135, 456-467.
  20. J. Servaites, B. M. Savoie, J. Brink, T. J. Marks, M. A. Ratner. Modeling geminate pair dissociation in organic solar cells: high power conversion efficiencies achieved with moderate optical bandgaps Energy Environ. Sci. (2012), vol. 5, 8343-8350.