Materials for Energy Storage I: Advances in Li-Ion Batteries
B Savoie, J Turnley
2026 AIChE Annual Meeting, 2026
Brett M. Savoie
Research
My research group develops new methods that combine machine learning with simulations and experiments to accelerate discovery in chemistry and materials science. Current application areas include batteries, polymers, and semiconductors.
Generalized Molecular Property Imputation Using a Flexible Transformer Architecture
A Schofield, T Jin, E Miller, B Savoie
Digital Discovery, 2026
Large Magnetoresistance in Tetracyanoquinodimethane (TCNQ) Charge–Transfer Complex of a Stable S= 1/2 Tetrazolinyl Radical
H Guo, H Yeo, Z Yang, C Shu, YK Liou, B Zhang, SN Hsu, BM Savoie, ...
Journal of the American Chemical Society 148 (28), 29966-29984, 2026
Selective Bidentate Coordination Reconstructs Residual PbI2 to Homogenize Interfacial Energetics in Perovskite Solar Cells
Y Tang, C Lin, Z Nian, TW Gries, JH Kim, KR Pedersen, YT Yang, S Hill, ...
Journal of the American Chemical Society 148 (28), 29921-29931, 2026
Multiscale Modeling of Radical Polymers and the Design Properties Affecting Conductivity
B Yuksel, DD Fortney, BM Savoie
Fluoride Electrolyte Discovery via Reactivity Guided Genetic Algorithms
V Sathyaseelan, BM Savoie
The Journal of Physical Chemistry B, 2026
Systematic Benchmarking Dataset Generation for Graphical Model Reaction Templates
V Singla, EG Sterbis, KL Kapuscinski, BM Savoie
Finding the Roads Less Calculated in Organometallics with Automated Transition State Searches
Z Li, HH Hsu, BM Savoie
OPENING THE LOOP: COMPOSABLE WORKFLOWS FOR SELF-DRIVING LABORATORIES VIA MULTI-AGENT REINFORCEMENT LEARNING
D Gilley, J Xu, BM Savoie
Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms
NV Chawla, GA González-Montiel, K Guo, T Guo, T Hua, X Huang, E Inae, ...
Chemical Reviews 126 (13), 7587, 2026
Design Rules for Thermally Depolymerizable Polybutadienes
B Seo, Q Hu, Z Wei, X Luo, L Dou, BM Savoie
Macromolecules 59 (10), 5739-5747, 2026
Escaping Vibrational Purgatory: Hybrid kMC/MD Algorithms for Atomistic Simulations of Slow Reaction Chemistry
DM Gilley, V Sathyaseelan, BM Savoie
Journal of Chemical Theory and Computation 22 (8), 4160-4170, 2026
Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry
RE Amaro, V Batista, J Blumberger, YS Choong, C Corminboeuf, ...
Journal of Chemical Theory and Computation 22 (9), 4199-4200, 2026
Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves
E Roy Miller, V Sathyaseelan, DM Gilley, O Isayev, BM Savoie
Journal of Chemical Theory and Computation, 2026
Anion-Driven Solvent Degradation Networks in High-Concentration Battery Electrolytes
EU Akgun, BM Savoie
Kinetics overcome thermodynamics in primitive analogs of the reverse tricarboxylic acid cycle
V Sathyaseelan, J Morgan, BM Savoie
Chemical Science 17 (12), 6197-6207, 2026
Enhancing Polystyrene Circularity via Functionalized Weak Linkages
P Wu, AV Marquardt, Q Hu, LA Ogunfowora, JH Kim, E Huang, BM Savoie, ...
Macromolecules 59 (5), 3104-3112, 2026
Intralayer bidentate diammoniums for stable two-dimensional perovskites
C Lin, Y Tang, Z Nian, AH Coffey, Y Wang, H Yang, P Wu, YT Yang, S Joy, ...
Nature Chemistry 18 (2), 275-282, 2026
More Bang for Your Bond: Small-Molecule Kinetics as Predictors of Polymer Stability
V Singla, BM Savoie
ACS Applied Polymer Materials 8 (2), 748-756, 2026
Hydrogen-Bonded Organic Framework Enables Phase-Pure Layered Tin Perovskite Nanowires for Room-Temperature Lasing
JH Kim, J Simon, W Shao, Z Nian, H Yang, P Chen, B Triplett, Z Li, P Wu, ...
Journal of the American Chemical Society 148 (1), 483, 2026
Side-Chain Grafting Frequency Controls Trap Formation and Polaron Mobility in Organic Mixed Conductors
B Yuksel, DD Fortney, BM Savoie
Mining Organometallic Reaction Pathways from Supplementary Information at Scale
Z Li, Y Yang, B Savoie
Force‐Induced Selective Carbon‐Carbon Bond Cleavage in Mechanoresponsive Topochemical Polymers
Z Wei, H Kim, N Haque, Q Hu, K Ma, K Wang, S Zhang, X Luo, YH Lee, ...
Advanced Materials 38 (2), e10482, 2026
Design of Hybrid Quasi-2D Perovskite Ligands to Improve Stability
Z Nian, B Savoie
ChemRxiv 2025 (1108), 2025
Atomistic Features Affecting Conductivity in Organic Mixed Ionic-Electronic Conductors
B Yuksel, D Fortney, B Savoie
2025 AIChE Annual Meeting, 2025
Improve 2D Perovskite Stability and Formability through Computational Study of Ligand Chemistries
Z Nian, C Lin, L Dou, B Savoie
2025 AIChE Annual Meeting, 2025
Automated Prediction of the Reaction Networks Governing Electrolyte Degradation
E Ulgey, B Savoie
2025 AIChE Annual Meeting, 2025
Computational Study and Design of Underwater Adhesives
D Fortney, B Savoie
2025 AIChE Annual Meeting, 2025
Towards a Comprehensive Reaction Database for Organometallics
Z Li, B Savoie
2025 AIChE Annual Meeting, 2025
Simulation Methods for Applied Organic Materials
D Fortney, B Savoie
2025 AIChE Annual Meeting, 2025
Materials Exploration on a Budget: High-Performance Computing, Adsorption, Reaction, and Anomaly Detection
Z Li, R Snurr, B Savoie
2025 AIChE Annual Meeting, 2025
Llms4all: A review of large language models across academic disciplines
Y Ye, Z Zhang, T Ma, Z Wang, Y Li, S Hou, W Sun, K Shi, Y Ma, W Song, ...
arXiv preprint arXiv:2509.19580, 2025
LLMs4All: A Review on Large Language Models for Research and Applications in Academic Disciplines
Y Fanny Ye, Z Zhang, T Ma, Z Wang, Y Li, S Hou, W Sun, K Shi, Y Ma, ...
arXiv e-prints, arXiv: 2509.19580, 2025
LLMs4All: A systematic review of large language models across academic disciplines
Y Ye, Z Zhang, T Ma, Z Wang, Y Li, S Hou, W Sun, K Shi, Y Ma, W Song, ...
arXiv e-prints, arXiv: 2509.19580, 2025
Data-driven coarse-graining with simple functional forms
DD Fortney, BM Savoie
Journal of Chemical Theory and Computation 21 (16), 7743-7754, 2025
Reaction exploration reveals strong kinetic filtering in li-ion battery electrolyte degradation
HH Hsu, T Jin, BM Savoie
The Journal of Physical Chemistry Letters 16 (30), 7685-7694, 2025
Photoinduced bulk polymerization strategy in melt state for recyclable polydiene derivatives
P Wu, Q Hu, AV Marquardt, LA Ogunfowora, JH Kim, Y Tang, C Lin, ...
Nature Chemistry 17 (7), 1091-1098, 2025
AIMNet2-Rxn: a machine learned potential for generalized reaction modeling on a millions-of-pathways scale
DM Anstine, Q Zhao, R Zubatiuk, S Zhang, V Singla, F Nikitin, BM Savoie, ...
ChemRxiv 2025 (0624), 2025
Graphically Defined Model Reactions Are Extensible, Accurate, and Systematically Improvable
Q Zhao, V Singla, HH Hsu, BM Savoie
Journal of Chemical Theory and Computation 21 (13), 6572-6583, 2025
EGAT: A Graph Attention Network for Your Chemical Property Prediction Needs
SM Vaddadi, BM Savoie
APS Global Physics Summit 2025, 2025
Stereoregular radical polymers enable selective spin transfer
H Yeo, CC Sorensen, H Tahir, A Marquardt, YF Yang, N Legaux, ...
Science Advances 11 (12), eadr4004, 2025
Ten problems in polymer reactivity prediction
NE Jackson, BM Savoie
Macromolecules 58 (4), 1737-1754, 2025
Selenium Dioxide Catalyzed Polymerization of N‐doped Poly (benzodifurandione)(n‐PBDF) and Its Derivatives
G Liu, HH Hsu, S Samal, WJ Lee, Z Ke, L You, BM Savoie, J Mei
Angewandte Chemie 137 (6), e202418668, 2025
Scalable, biologically sourced depolymerizable polydienes with intrinsically weakened carbon–carbon bonds
Q Hu, X Luo, LA Ogunfowora, A Athaley, JS DesVeaux, BC Klein, S Xu, ...
Nature Chemical Engineering 2 (2), 130-141, 2025
Chemical reaction networks from scratch with reaction prediction and kinetics-guided exploration
M Woulfe, BM Savoie
Journal of Chemical Theory and Computation 21 (3), 1276-1291, 2025
Toward sustainable polydienes
P Wu, Q Hu, LA Ogunfowora, Z Li, AV Marquardt, BM Savoie, L Dou
Journal of the American Chemical Society 147 (4), 2960-2977, 2025
Large property models: a new generative machine-learning formulation for molecules
T Jin, V Singla, HH Hsu, BM Savoie
Faraday Discussions 256, 104-119, 2025
Verdazyl radical polymers for advanced organic spintronics
H Tahir, K Liu, YF Yang, K Baruah, BM Savoie, BW Boudouris
Nature Communications 16 (1), 652, 2025
Llms4all: A review on large language models for research and applications in academic disciplines
Z Zhang, T Ma, Z Wang, Y Li, S Hou, W Sun, K Shi, Y Ma, W Song, ...
arXiv preprint arXiv:2509.19580 5, 2025
Discovering structure–property correlations: general discussion
AS Anker, A Aspuru-Guzik, C Ben Mahmoud, S Bennett, KR Briling, ...
Faraday discussions 256, 373-412, 2025
Discovering chemical structure: general discussion
A Aspuru-Guzik, T Bechtel, V Bernales, PC Biggin, F Bigi, I Borges Jr, ...
Faraday discussions 256, 177-220, 2025
Discovering trends in big data: general discussion
RV Albornoz, D Antypov, G Blanke, I Borges Jr, A Marulanda Bran, ...
Faraday discussions 256, 520-550, 2025
Spintronic pathways in a nonconjugated radical polymer glass
H Tahir, C Flores‐Hansen, SN Hsu, Z Liang, J Naga, NR Dilley, ...
Advanced Materials 37 (3), 2406727, 2025
Model for the shape of the relaxation spectrum in glass formers
GA Medvedev, JC Yungbluth, BM Savoie, JM Caruthers
The Journal of Physical Chemistry B 128 (47), 11825-11838, 2024
Facilitating Ionic and Electronic Conduction in Radical Polymers through Controlled Assembly
BW Boudouris, BM Savoie
Purdue Univ., West Lafayette, IN (United States), 2024
Kinetics without Dynamics: Reactive Coarse-Graining with a Real Time Coordinate
V Sathyaseelan, D Gilley, B Savoie
2024 AIChE Annual Meeting, 2024
Going for Gold: Extending Yet Another Reaction Program (YARP) to Organometallics
Z Li, HH Hsu, B Savoie
2024 AIChE Annual Meeting, 2024
Overturning Intrinsic Temporal Limits in Atomic Scale Simulation of Reactive Systems
D Gilley, V Sathyaseelan, B Savoie
2024 AIChE Annual Meeting, 2024
Molecular Design of High Performance Electrolytes with Generative Algorithm
V Sathyaseelan, B Savoie
2024 AIChE Annual Meeting, 2024
Two-dimensional-lattice-confined single-molecule-like aggregates
K Wang, ZY Lin, A De, CA Kocoj, W Shao, H Yang, Z He, AH Coffey, ...
Nature 633 (8030), 567-574, 2024
Machine learning of stability scores from kinetic data
V Singla, Q Zhao, BM Savoie
Digital Discovery 3 (9), 1729-1737, 2024
Deductive machine learning models for product identification
T Jin, Q Zhao, AB Schofield, BM Savoie
Chemical Science 15 (30), 11995-12005, 2024
Large Property Models: A New Generative Paradigm
B Savoie
Foundations of Molecular Modeling and Simulation, 2024
Deductive machine learning challenges and opportunities in chemical applications
T Jin, BM Savoie
Annual Review of Chemical and Biomolecular Engineering 15 (1), 343-360, 2024
Chemical Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration
M Woulfe, B Savoie
ChemRxiv 2024 (0617), 2024
Molecular templating of layered halide perovskite nanowires
W Shao, JH Kim, J Simon, Z Nian, SD Baek, Y Lu, CB Fruhling, H Yang, ...
Science 384 (6699), 1000-1006, 2024
Computational and Mechanistic Studies of Reactive Vapor Phase Inhibitors in Area-Selective Depositions
LA Ogunfowora, I Singh, B Ransom, N Arellano, B Savoie, R Wojtecki
245th ECS Meeting (May 26-30, 2024), 2024
Large Property Models: A New Generative Paradigm for Molecules
T Jin, V Singla, HH Hsu, B Savoie
ChemRxiv 2024 (0528), 2024
Reductive Doping Inhibits the Formation of Isomerization‐Derived Structural Defects in N‐doped Poly (benzodifurandione)(n‐PBDF)
J Hwang, Q Zhao, M Ahmed, AC Yakisan, MF Espenship, J Laskin, ...
Angewandte Chemie International Edition 63 (18), e202401465, 2024
EGAT: A Graph-based Tool for Reaction Property Prediction
SM Vaddadi, Q Zhao, BM Savoie
APS April Meeting Abstracts 2024, M17. 006, 2024
Organic reactivity made easy and accurate with automated multireference calculations
JJ Wardzala, DS King, L Ogunfowora, B Savoie, L Gagliardi
ACS Central Science 10 (4), 833, 2024
Graph to activation energy models easily reach irreducible errors but show limited transferability
SM Vadaddi, Q Zhao, BM Savoie
The Journal of Physical Chemistry A 128 (13), 2543-2555, 2024
Descriptors for mobility of thermal and athermal glass-forming systems
J Yungbluth, G Medvedev, J Caruthers, B Savoie
APS March Meeting Abstracts 2024, A32. 010, 2024
Description of short-range order in glass formers
J Caruthers, G Medvedev, J Yungbluth, B Savoie
APS March Meeting Abstracts 2024, B32. 002, 2024
Giant Magnetoresistance and Inverse Spin Hall Effect in Non-Conjugated Radical Polymers
H Tahir, C Flores-Hansen, K Liu, SN Hsu, Z Liang, N Dilley, B Boudouris, ...
APS March Meeting Abstracts 2024, B33. 011, 2024
Large Room‐Temperature Magnetoresistance in a High‐Spin Donor–Acceptor Conjugated Polymer
H Tahir, N Eedugurala, SN Hsu, P Mahalingavelar, BM Savoie, ...
Advanced Materials 36 (5), 2306389, 2024
Reactive vapor-phase inhibitors for area-selective depositions at tunable critical dimensions
LA Ogunfowora, I Singh, N Arellano, TG Pattison, T Magbitang, K Nguyen, ...
ACS Applied Materials & Interfaces 16 (4), 5268-5277, 2024
Δ2 machine learning for reaction property prediction
Q Zhao, DM Anstine, O Isayev, BM Savoie
Chemical Science 14 (46), 13392-13401, 2023
Non-aqueous fluoride salts, solutions, and their uses
SC Jones, VK DAVIS, CM Bates, N Momcilovic, BM SAVOIE, MA Webb, ...
US Patent 11,830,983, 2023
Learning Material Stability Scores from Computationally Generated Kinetic Data
V Singla, Q Zhao, B Savoie
2023 AIChE Annual Meeting, 2023
Automated Molecular Structure Deduction from Spectral and Reaction Data
T Jin, B Savoie
2023 AIChE Annual Meeting, 2023
Automated Reaction Exploration of Solid Electrolyte Interphase
HH Hsu, B Savoie
2023 AIChE Annual Meeting, 2023
Learning Stability Scores from Computationally Generated Kinetic Data
V Singla, Q Zhao, B Savoie
Degradation pathways of conjugated radical cations
K Perera, W Wu, KA Jenkins, MF Espenship, M Zeller, L You, M Ahmed, ...
Chemistry of Materials 35 (21), 9135-9149, 2023
On the fundamentals of organic mixed ionic/electronic conductors
S Fabiano, L Flagg, TC Hidalgo Castillo, S Inal, LG Kaake, LV Kayser, ...
Journal of Materials Chemistry C 11 (42), 14527-14539, 2023
Anomalous magnetoresistance in a nonconjugated radical polymer glass
S Akkiraju, DM Gilley, BM Savoie, BW Boudouris
Proceedings of the National Academy of Sciences 120 (43), e2308741120, 2023
Emerging two-dimensional organic semiconductor-incorporated perovskites─ a fascinating family of hybrid electronic materials
J Sun, K Wang, K Ma, JY Park, ZY Lin, BM Savoie, L Dou
Journal of the American Chemical Society 145 (38), 20694-20715, 2023
Deep reaction network exploration of glucose pyrolysis
Q Zhao, BM Savoie
Proceedings of the National Academy of Sciences 120 (34), e2305884120, 2023
Design Rules for Two‐Dimensional Organic Semiconductor‐Incorporated Perovskites (OSiP) Gleaned from Thousands of Simulated Structures
ZY Lin, J Sun, SB Shiring, L Dou, BM Savoie
Angewandte Chemie International Edition 62 (33), e202305298, 2023
Δ-Learning applied to coarse-grained homogeneous liquids
A Khot, BM Savoie
The Journal of Chemical Physics 159 (5), 2023
Introduction to machine learning for molecular simulation
NE Jackson, BM Savoie, A Statt, MA Webb
Journal of Chemical Theory and Computation 19 (14), 4335-4337, 2023
Photophysics in emerging photovoltaics
NE Jackson, JM Luther, BM Savoie, K Wu
The Journal of Chemical Physics 159 (2), 2023
Enhanced electron transport in nonconjugated radical oligomers occurs by tunneling
Y Tan, J Li, S Li, H Yang, T Chi, SB Shiring, K Liu, BM Savoie, ...
Nano letters 23 (13), 5951-5958, 2023
Bridging the monomer to polymer gap in radical polymer design
Y Tan, BW Boudouris, BM Savoie
ACS Macro Letters 12 (6), 801-807, 2023
Machine learning models capable of chemical deduction for identifying reaction products
T Jin, Q Zhao, AB Schofield, BM Savoie
ChemRxiv 2023 (0614), 2023
Tailoring Molecular‐Scale Contact at the Perovskite/Polymeric Hole‐Transporting Material Interface for Efficient Solar Cells
J Sun, K Ma, ZY Lin, Y Tang, D Varadharajan, AX Chen, HR Atapattu, ...
Advanced Materials 35 (26), 2300647, 2023
Significant charge transport effects due to subtle molecular changes in nitroxide radical single crystals
Z Liang, SN Hsu, Y Tan, H Tahir, HJ Kim, K Liu, JF Stoehr, M Zeller, L Dou, ...
Cell Reports Physical Science 4 (5), 2023
Unified description for the temperature dependence of mobility in liquids
JC Yungbluth, GA Medvedev, BM Savoie, JM Caruthers
The Journal of Chemical Physics 158 (16), 2023
Charge transport and antiferromagnetic ordering in nitroxide radical crystals
Z Liang, Y Tan, SN Hsu, JF Stoehr, H Tahir, AB Woeppel, S Debnath, ...
Molecular Systems Design & Engineering 8 (4), 464-472, 2023
∆-Learning for Coarse-Grained Potentials
A Khot, B Savoie
Unraveling two distinct polymorph transition mechanisms in one n-type single crystal for dynamic electronics
DW Davies, B Seo, SK Park, SB Shiring, H Chung, P Kafle, D Yuan, ...
Nature communications 14 (1), 1304, 2023
Comprehensive exploration of graphically defined reaction spaces
Q Zhao, SM Vaddadi, M Woulfe, LA Ogunfowora, SS Garimella, O Isayev, ...
Scientific data 10 (1), 145, 2023
Thermally accessible prebiotic pathways for forming ribonucleic acid and protein precursors from aqueous hydrogen cyanide
Q Zhao, SS Garimella, BM Savoie
Journal of the American Chemical Society 145 (11), 6135-6143, 2023
Evidence That Less Can Be More for Transferable Force Fields
B Seo, BM Savoie
Journal of Chemical Information and Modeling 63 (4), 1188-1195, 2023
Suppressing phase disproportionation in quasi-2D perovskite light-emitting diodes
K Wang, ZY Lin, Z Zhang, L Jin, K Ma, AH Coffey, HR Atapattu, Y Gao, ...
Nature communications 14 (1), 397, 2023
Unification of temperature dependence of mobility in the Arrhenian and super-Arrhenian region
J Yungbluth, G Medvedev, B Savoie, J Caruthers
APS March Meeting Abstracts 2023, B16. 007, 2023
Rationally-Designed Organic Ligands for Water-Proofed 2D Perovskites
ZY Lin, S Shiring, Y Gao, L Dou, B Savoie
APS March Meeting Abstracts 2023, T41. 011, 2023
Analysis of orientational autocorrelation in model glass forming system using MD simulation
J Yungbluth, J Caruthers, G Medvedev, B Savoie
APS March Meeting Abstracts 2023, B16. 002, 2023
Evidence of pure spin-current and first organic Spin-Valve based on non-conjugated radical polymer glass
H Tahir, C Flores-Hansen, SN Hsu, Z Liang, N Dilley, B Savoie, ...
APS March Meeting Abstracts 2023, Q33. 003, 2023
Approach of Studies on Magnetic Properties of a 3-Armed Nonconjugated Radical Macromolecule
H Yeo, S Akkiraju, Y Tan, H Tahir, N Dilley, B Savoie, B Boudouris
APS March Meeting Abstracts 2023, N00. 012, 2023
Side‐Chain Control of Topochemical Polymer Single Crystals with Tunable Elastic Modulus
Z Wei, X Wang, B Seo, X Luo, Q Hu, J Jones, M Zeller, K Wang, ...
Angewandte Chemie International Edition 61 (49), e202213840, 2022
Mitigating Polysulfide Shuttles with Upcycled Alkali Metal Terephthalate Decorated Separators
DA Gribble, ZY Lin, S Ghosh, BM Savoie, VG Pol
Batteries 8 (12), 253, 2022
Fundamental Theory and Characterizations for Optoelectronic Materials
C Hages, B Savoie
2022 AIChE Annual Meeting, 2022
Deep Reaction Network of Glucose Pyrolysis: Discovering Unexpected Intermediates and Reaction Mechanisms
Q Zhao, B Savoie
2022 AIChE Annual Meeting, 2022
The Modular Design of Charge Transport in Radical Polymers
Y Tan, B Boudouris, B Savoie
2022 AIChE Annual Meeting, 2022
Algorithmic explorations of unimolecular and bimolecular reaction spaces
Q Zhao, BM Savoie
Angewandte Chemie 134 (46), e202210693, 2022
Thermally Accessible Prebiotic Pathways for Forming RNA and Protein Precursors
Q Zhao, S Garimella, B Savoie
Ion–solvent interplay in concentrated electrolytes enables subzero temperature Li-ion battery operations
S Kim, B Seo, HV Ramasamy, Z Shang, H Wang, BM Savoie, VG Pol
ACS applied materials & interfaces 14 (37), 41934-41944, 2022
Circularly recyclable polymers featuring topochemically weakened carbon–carbon bonds
X Luo, Z Wei, B Seo, Q Hu, X Wang, JA Romo, M Jain, M Cakmak, ...
Journal of the American Chemical Society 144 (36), 16588-16597, 2022
Deep reaction network exploration at a heterogeneous catalytic interface
Q Zhao, Y Xu, J Greeley, BM Savoie
Nature Communications 13 (1), 4860, 2022
Organic synthesis applications of non-aqueous fluoride salt solutions
SC Jones, VK DAVIS, CM Bates, N Momcilovic, BM SAVOIE, MA Webb, ...
US Patent 11,398,645, 2022
Subzero Temperature Li-Ion Battery Advancement through Tailored High Concentration Electrolytes
S Kim, B Seo, B Savoie, VG Pol
241st ECS Meeting (May 29-June 2, 2022), 2022
Diffusion of volatile organics and water in the epicuticular waxes of petunia petal epidermal cells
S Ray, BM Savoie, N Dudareva, JA Morgan
The Plant Journal 110 (3), 658-672, 2022
Conformational sampling for transition state searches on a computational budget
Q Zhao, HH Hsu, BM Savoie
Journal of Chemical Theory and Computation 18 (5), 3006-3016, 2022
Anion diffusion in two-dimensional halide perovskites
ZY Lin, JY Park, H Yang, BM Savoie, L Dou
APL Materials 10 (4), 2022
To Pattern or Not to Pattern? Selecting Side-Chains for Mixed Conducting Polymers
B Savoie, AK Team, BMS Team
APS March Meeting Abstracts 2022, M16. 006, 2022
Yet Another Reaction Prediction v2. 0: Advances in Automatic Reaction Prediction and Establishment of Benchmark Systems
Q Zhao, B Savoie
APS March Meeting Abstracts 2022, S01. 005, 2022
Elucidating Magnetic and Spintronic Effects in Open-shell Macromolecules
H Tahir, B Savoie, B Boudouris
APS March Meeting Abstracts 2022, N00. 017, 2022
Predicting Molecular Charge Transport in Radical Polymers
Y Tan, B Boudouris, B Savoie
APS March Meeting Abstracts 2022, M16. 008, 2022
Magnetic and Electronic Properties of aDendritic 3-Armed Nonconjugated Open-Shell Macromolecule
H Yeo, S Akkiraju, Y Tan, H Tahir, N Dilley, B Savoie, B Boudouris
APS March Meeting Abstracts 2022, N00. 018, 2022
Development of Coarse-Grained Models for Glass Forming Liquids
J Yungbluth, G Medvedev, B Savoie, J Caruthers
APS March Meeting Abstracts 2022, Y16. 003, 2022
How side‐chain hydrophilicity modulates morphology and charge transport in mixed conducting polymers
A Khot, BM Savoie
Journal of Polymer Science 60 (3), 610-620, 2022
Electronic and spintronic open-shell macromolecules, Quo Vadis?
Y Tan, SN Hsu, H Tahir, L Dou, BM Savoie, BW Boudouris
Journal of the American Chemical Society 144 (2), 626-647, 2022
Actively searching: inverse design of novel molecules with simultaneously optimized properties
NC Iovanac, R MacKnight, BM Savoie
The Journal of Physical Chemistry A 126 (2), 333-340, 2022
Role of the Solvation Shell Structure and Dynamics on K‐Ion and Li‐Ion Transport in Mixed Carbonate Electrolytes
JR Rodriguez, B Seo, BM Savoie, VG Pol
Batteries & Supercaps 5 (1), e202100223, 2022
A Tale of Two Transitions: Unraveling Two Distinct Polymorph Transition Mechanisms in One n-Type Single Crystal for Dynamic Electronics
DW Davies, SK Park, SB Shiring, H Chung, P Kafle, D Yuan, JW Strzalka, ...
ChemRxiv 2021 (1217), 2021
Quantifying anionic diffusion in 2D halide perovskite lateral heterostructures
Akriti, S Zhang, ZY Lin, E Shi, BP Finkenauer, Y Gao, AJ Pistone, K Ma, ...
Advanced Materials 33 (51), 2105183, 2021
Electronic and magnetic properties of a three-arm nonconjugated open-shell macromolecule
H Yeo, S Akkiraju, Y Tan, H Tahir, NR Dilley, BM Savoie, BW Boudouris
ACS Polymers Au 2 (1), 59, 2021
Benchmark of Topology Automated Force-Field Interactions (TAFFI)
B Seo, ZY Lin, Q Zhao, B Savoie
2021 AIChE Annual Meeting, 2021
Applying Automated Reaction Prediction to Heterogeneous Catalysis Problems
Q Zhao, Y Xu, J Greeley, B Savoie
2021 AIChE Annual Meeting, 2021
Side-Chain Engineering of Mixed Conducting Polymers Using Coarse-Grained Molecular Dynamics
A Khot, B Savoie
2021 AIChE Annual Meeting, 2021
Molecular Modeling of Halide Diffusion in 2D Organic-Inorganic Hybrid Perovskites
ZY Lin, S Zhang, L Dou, B Savoie
2021 AIChE Annual Meeting, 2021
Quantification of Halide Inter-Diffusion in Epitaxially Grown Two-Dimensional Perovskite Lateral Heterostructures
A Akriti, S Zhang, ZY Lin, B Savoie, L Dou
2021 AIChE Annual Meeting, 2021
Topology automated force-field interactions (TAFFI): a framework for developing transferable force fields
B Seo, ZY Lin, Q Zhao, MA Webb, BM Savoie
Journal of Chemical Information and Modeling 61 (10), 5013-5027, 2021
Non-aqueous fluoride salts, solutions, and their uses
SC Jones, VK DAVIS, CM Bates, N Momcilovic, BM SAVOIE, MA Webb, ...
US Patent 11,069,921, 2021
Molecular design features for charge transport in nonconjugated radical polymers
Y Tan, NC Casetti, BW Boudouris, BM Savoie
Journal of the American Chemical Society 143 (31), 11994-12002, 2021
Simultaneously improving reaction coverage and computational cost in automated reaction prediction tasks
Q Zhao, BM Savoie
Nature Computational Science 1 (7), 479-490, 2021
Transferable Ring Corrections for Predicting Enthalpy of Formation of Cyclic Compounds
Q Zhao, NC Iovanac, BM Savoie
Journal of Chemical Information and Modeling 61 (6), 2798-2805, 2021
Top–down coarse-grained framework for characterizing mixed conducting polymers
A Khot, BM Savoie
Macromolecules 54 (10), 4889-4901, 2021
Layer-by-layer anionic diffusion in two-dimensional halide perovskite vertical heterostructures
n Akriti, E Shi, SB Shiring, J Yang, CL Atencio-Martinez, B Yuan, X Hu, ...
Nature Nanotechnology 16 (5), 584-591, 2021
Design of an n-type low glass transition temperature radical polymer
T Chi, S Akkiraju, Z Liang, Y Tan, HJ Kim, X Zhao, BM Savoie, ...
Polymer Chemistry 12 (10), 1448-1457, 2021
Interfacial electron transfer and ion solvation in the solid electrolyte interphase
J Kim, BM Savoie, TF Miller III
The Journal of Physical Chemistry C 125 (8), 4614-4622, 2021
Disrupting the TEMPO Paradigm in Radical Conducting Polymers
B Savoie
APS March Meeting Abstracts 2021, J63. 003, 2021
Structural signature of super-Arrhenian behavior
J Caruthers, J Yungbluth, B Savoie, G Medvedev
APS March Meeting Abstracts 2021, R02. 006, 2021
Developing Design Rules for Organic Mixed Ion-Electron Conducting Polymers with Coarse-Grained Molecular Dynamics
A Khot, B Savoie
APS March Meeting Abstracts 2021, E56. 006, 2021
A non-conjugated polymer with flexible backbones bearing spin-delocalized pendant radical groups
Z Liang, T Chi, S Akkiraju, Y Tan, B Savoie, B Boudouris
APS March Meeting Abstracts 2021, M71. 046, 2021
Predicting Molecular Design Features for Charge Transport in Radical Polymers
Y Tan, N Casetti, B Boudouris, B Savoie
APS March Meeting Abstracts 2021, M71. 075, 2021
Improving the generative performance of chemical autoencoders through transfer learning
NC Iovanac, BM Savoie
Machine Learning: Science and Technology 1 (4), 045010, 2020
Anionic Diffusion in Two-Dimensional Halide Perovskite Heterostructures
A Akriti, E Shi, SB Shiring, J Yang, Y Gao, CLA Martínez, AJ Pistone, ...
2020 Virtual AIChE Annual Meeting, 2020
The Interplay Morphology and Sequence on Ion-Coupled Electron Transport in Mixed Conducting Polymers
B Savoie
2020 Virtual AIChE Annual Meeting, 2020
More and Faster: Simultaneously Improving Reaction Coverage and Computational Cost in Automated Reaction Prediction Tasks
Q Zhao, B Savoie
Non-aqueous fluoride salts, solutions, and their uses
SC Jones, VK DAVIS, CM Bates, N Momcilovic, BM SAVOIE, MA Webb, ...
US Patent 10,720,666, 2020
Molecular engineering of organic-inorganic hybrid perovskites quantum wells (vol 11, pg 1151, 2019)
Y Gao, E Shi, S Deng, SB Shiring, JM Snaider, C Liang, B Yuan, R Song, ...
NATURE CHEMISTRY, 2020
Two-dimensional halide perovskite lateral epitaxial heterostructures
E Shi, B Yuan, SB Shiring, Y Gao, Akriti, Y Guo, C Su, M Lai, P Yang, ...
Nature 580 (7805), 614-620, 2020
100th Anniversary of macromolecular science viewpoint: recent advances and opportunities for mixed ion and charge conducting polymers
J Chung, A Khot, BM Savoie, BW Boudouris
ACS Macro Letters 9 (5), 646-655, 2020
Simpler is better: how linear prediction tasks improve transfer learning in chemical autoencoders
NC Iovanac, BM Savoie
The Journal of Physical Chemistry A 124 (18), 3679-3685, 2020
Self-consistent component increment theory for predicting enthalpy of formation
Q Zhao, BM Savoie
Journal of Chemical Information and Modeling 60 (4), 2199-2207, 2020
Temperature and pressure dependence of the alpha relaxation in ortho-terphenyl
JC Yungbluth, GA Medvedev, BM Savoie, JM Caruthers
The Journal of Chemical Physics 152 (9), 2020
Evidence of Information Limitations in Bottom-Up Coarse-Graining Models
A Khot, S Shiring, B Savoie
Bulletin of the American Physical Society 65, 2020
Unified description of the Arrhenian and super-Arrhenian behavior of OTP by the excess internal energy model
JM Caruthers, J Yungbluth, G Medvedev, B Savoie
APS March Meeting 2020, 2020
Ligand Design Rules for Improving 2-D Organic-Inorganic Hybrid Halide Perovskite Moisture Stability
S Shiring, B Savoie
Bulletin of the American Physical Society 65, 2020
A Transfer Learning Framework for Improving Property Prediction, Interpretability, and Chemical Discovery from Scarce Datasets
B Savoie
Bulletin of the American Physical Society 65, 2020
Novel radical polymer film with high electrical conductivity
BW Boudouris, BM SAVOIE, V Agarkar, Y Joo, S Sung
US Patent App. 16/384,143, 2020
Interfacial Electron Transfer and
B Savoie, T Miller
More and Faster: Simultaneously Improving
B Savoie
Evidence of information limitations in coarse-grained models
A Khot, SB Shiring, BM Savoie
The Journal of chemical physics 151 (24), 2019
Molecular engineering of organic–inorganic hybrid perovskites quantum wells
Y Gao, E Shi, S Deng, SB Shiring, JM Snaider, C Liang, B Yuan, R Song, ...
Nature chemistry 11 (12), 1151-1157, 2019
Transfer Learning with Autoencoder Latent Spaces: A Novel Framework for Improved Chemical Prediction from Scarce Datasets
B Savoie
2019 AIChE Annual Meeting, 2019
Atomistic and Molecular Modeling and Simulation of Polymers
B Savoie, L Xi
2019 AIChE Annual Meeting, 2019
Organic synthesis applications of non-aqueous fluoride salt solutions
SC Jones, VK DAVIS, CM Bates, N Momcilovic, BM SAVOIE, MA Webb, ...
US Patent 10,468,722, 2019
Improved chemical prediction from scarce data sets via latent space enrichment
NC Iovanac, BM Savoie
The Journal of Physical Chemistry A 123 (19), 4295-4302, 2019
Variable Resolution Coarse-Graining of Ion-Coupled Electron Transport in Electrochemically Active Polymers
B Savoie
Bulletin of the American Physical Society 64, 2019
Tuning the interfacial and energetic interactions between a photoexcited conjugated polymer and open-shell small molecules
DA Wilcox, J Snaider, S Mukherjee, L Yuan, L Huang, BM Savoie, ...
Soft Matter 15 (6), 1413-1422, 2019
Correspondence Between the Configurational Enthalpy Model and the Relaxation Dynamics of Simulated Amorphous Polymers above Tg
B Savoie, G Medvedev, J Caruthers
APS March Meeting Abstracts 2019, A25. 008, 2019
Deciphering Relaxation Spectra of Amorphous Polymers through Dielectric Spectroscopy of an Epoxy
D Wilcox, G Medvedev, Y Ni, A Patil, B Savoie, B Boudouris, J Caruthers
APS March Meeting Abstracts 2019, A55. 005, 2019
Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells
VK Davis, CM Bates, K Omichi, BM Savoie, N Momčilović, Q Xu, WJ Wolf, ...
Science 362 (6419), 1144-1148, 2018
Semiconducting polymer blends that exhibit stable charge transport at high temperatures
A Gumyusenge, DT Tran, X Luo, GM Pitch, Y Zhao, KA Jenkins, TJ Dunn, ...
Science 362 (6419), 1131-1134, 2018
Anion-coordinating polymer electrolytes and related compositions, methods and systems
BM SAVOIE, MA Webb, RH Grubbs, TF MILLER III, GW Coates, Q Zheng
US Patent 10,118,976, 2018
Globally suppressed dynamics in ion-doped polymers
MA Webb, U Yamamoto, BM Savoie, ZG Wang, TF Miller III
ACS Macro Letters 7 (6), 734-738, 2018
Optimizing ion transport in polyether-based electrolytes for lithium batteries
Q Zheng, DM Pesko, BM Savoie, K Timachova, AL Hasan, MC Smith, ...
Macromolecules 51 (8), 2847-2858, 2018
A nonconjugated radical polymer glass with high electrical conductivity
Y Joo, V Agarkar, SH Sung, BM Savoie, BW Boudouris
Science 359 (6382), 1391-1395, 2018
Developing Chemically Specific Coarse-Grained Conjugated Polymer Models Using the TAFFI Framework
B Savoie
APS March Meeting Abstracts 2018, F43. 009, 2018
Electron-Transfer Reaction in Ether-and Carbonate-based Solid Polymer Electrolytes at Electrochemical Interfaces
J Kim, B Savoie, T Miller
APS March Meeting Abstracts 2018, L60. 042, 2018
Systematic evaluation of structure–property relationships in heteroacene–diketopyrrolopyrrole molecular donors for organic solar cells
S Loser, SJ Lou, BM Savoie, CJ Bruns, A Timalsina, MJ Leonardi, J Smith, ...
Journal of Materials Chemistry A 5 (19), 9217-9232, 2017
New Polymer Chemistries for Solid Battery Electrolytes
BM Savoie
Enhancing cation diffusion and suppressing anion diffusion via Lewis-acidic polymer electrolytes
BM Savoie, MA Webb, TF Miller III
The journal of physical chemistry letters 8 (3), 641-646, 2017
Improved scaling of molecular network calculations: the emergence of molecular domains
AG Gagorik, B Savoie, N Jackson, A Agrawal, A Choudhary, MA Ratner, ...
The journal of physical chemistry letters 8 (2), 415-421, 2017
Chemically specific dynamic bond percolation model for computational screening of polymer electrolytes
M Webb, B Savoie, ZG Wang, TF Miller III
Scalable models of ion transport for electrolyte materials discovery
BM Savoie, TF Miller
Systematic computational and experimental investigation of lithium-ion transport mechanisms in polymer electrolytes
MA Webb, BM Savoie, NP Balsara, GW Coates, ZG Wang, TF Miller
Computationally Guided Design of Polymer Electrolytes for Battery Applications
ZG Wang, M Webb, B Savoie, T Miller
APS March Meeting Abstracts 2016, H4. 006, 2016
Chemically specific dynamic bond percolation model for ion transport in polymer electrolytes
MA Webb, BM Savoie, ZG Wang, TF Miller III
Macromolecules 48 (19), 7346-7358, 2015
Loosening the grip of polymer electrolytes: How the asymmetry of ion diffusion in conventional polyethers reveals a new design paradigm
BM Savoie, TF Miller
Design of next-generation polymer electrolytes: A site network model for ion transport from mechanistic insight
MA Webb, BM Savoie, TF Miller
Systematic computational and experimental investigation of lithium-ion transport mechanisms in polyester-based polymer electrolytes
MA Webb, Y Jung, DM Pesko, BM Savoie, U Yamamoto, GW Coates, ...
ACS central science 1 (4), 198, 2015
Conformational order in aggregates of conjugated polymers
NE Jackson, KL Kohlstedt, BM Savoie, M Olvera de la Cruz, GC Schatz, ...
Journal of the American Chemical Society 137 (19), 6254-6262, 2015
Stokes shift/emission efficiency trade-off in donor–acceptor perylenemonoimides for luminescent solar concentrators
R Turrisi, A Sanguineti, M Sassi, B Savoie, A Takai, GE Patriarca, ...
Journal of Materials Chemistry A 3 (15), 8045-8054, 2015
A simple index for characterizing charge transport in molecular materials
NE Jackson, BM Savoie, LX Chen, MA Ratner
The journal of physical chemistry letters 6 (6), 1018-1021, 2015
The Scope and Limitations of Ternary Blend Organic Photovoltaics.
BM Savoie, S Dunaisky, TJ Marks, MA Ratner
Advanced Energy Materials 5 (3), n/a, 2015
The next breakthrough for organic photovoltaics?
NE Jackson, BM Savoie, TJ Marks, LX Chen, MA Ratner
The journal of physical chemistry letters 6 (1), 77-84, 2015
Mesoscopic features of charge generation in organic semiconductors
BM Savoie, NE Jackson, LX Chen, TJ Marks, MA Ratner
Accounts of chemical research 47 (11), 3385-3394, 2014
Mesoscale molecular network formation in amorphous organic materials
BM Savoie, KL Kohlstedt, NE Jackson, LX Chen, M Olvera de la Cruz, ...
Proceedings of the National Academy of Sciences 111 (28), 10055-10060, 2014
Innentitelbild: Organic Photovoltaics: Elucidating the Ultra-Fast Exciton Dissociation Mechanism in Disordered Materials (Angew. Chem. 29/2014).
HM Heitzer, BM Savoie, TJ Marks, MA Ratner
Angewandte Chemie 126 (29), 7500, 2014
Organic Photovoltaics: Elucidating the Ultra‐Fast Exciton Dissociation Mechanism in Disordered Materials
HM Heitzer, BM Savoie, TJ Marks, MA Ratner
Angewandte Chemie 126 (29), 7586-7590, 2014
Emergent Properties in Locally Ordered Molecular Materials
NE Jackson, HM Heitzer, BM Savoie, MG Reuter, TJ Marks, MA Ratner
Israel Journal of Chemistry 54 (5‐6), 454-466, 2014
Controlling Conformations of Conjugated Polymers and Small Molecules: The Role of Nonbonded Interactions
K Kohlstedt, N Jackson, B Savoie, L Chen, M Olvera de La Cruz, G Schatz, ...
APS March Meeting Abstracts 2014, F20. 006, 2014
Unequal partnership: asymmetric roles of polymeric donor and fullerene acceptor in generating free charge
BM Savoie, A Rao, AA Bakulin, S Gelinas, B Movaghar, RH Friend, ...
Journal of the American Chemical Society 136 (7), 2876-2884, 2014
Structural and conformational dispersion in the rational design of conjugated polymers
NE Jackson, BM Savoie, KL Kohlstedt, TJ Marks, LX Chen, MA Ratner
Macromolecules 47 (3), 987-992, 2014
Photovoltaic Processes in Soft Materials
BM Savoie
Northwestern University, 2014
Elimination of butylcycloheptylprodigiosin as a known natural product inspired by an evolutionary hypothesis for cyclic prodigiosin biosynthesis
BT Jones, DX Hu, BM Savoie, RJ Thomson
Journal of natural products 76 (10), 10.1021/np400531b, 2013
Theory-aided design of OPV's: Molecular choice, entropy, charge guidance, and collection
M Ratner, B Savoie, T Marks
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 246, 2013
Controlling conformations of conjugated polymers and small molecules: The role of nonbonding interactions
NE Jackson, BM Savoie, KL Kohlstedt, M Olvera De La Cruz, GC Schatz, ...
Journal of the American Chemical Society 135 (28), 10475-10483, 2013
Simple analytic description of collection efficiency in organic photovoltaics
BM Savoie, B Movaghar, TJ Marks, MA Ratner
The Journal of Physical Chemistry Letters 4 (5), 704-709, 2013
Reassessing the use of one-electron energetics in the design and characterization of organic photovoltaics
BM Savoie, NE Jackson, TJ Marks, MA Ratner
Physical Chemistry Chemical Physics 15 (13), 4538-4547, 2013
Mechanical bond-induced radical stabilization
H Li, Z Zhu, AC Fahrenbach, BM Savoie, C Ke, JC Barnes, J Lei, YL Zhao, ...
Journal of the American Chemical Society 135 (1), 456-467, 2013
Modeling geminate pair dissociation in organic solar cells: high power conversion efficiencies achieved with moderate optical bandgaps
JD Servaites, BM Savoie, JB Brink, TJ Marks, MA Ratner
Energy & Environmental Science 5 (8), 8343-8350, 2012
Ascertaining the limitations of low mobility on organic solar cell performance
BM Savoie, S Tan, JW Jerome, CW Shu, MA Ratner, TJ Marks
2012 15th International Workshop on Computational Electronics, 1-4, 2012
INOR 694-Redox active ligands as related to the active site of [FeFe]-hydrogenase
MY Darensbourg, CM Thomas, B Savoie, JW Tye, MB Hall
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 236, 2008
Stereochemistry of Radical Polymers in Charge and Spin Transport
YF Yang, H Yeo, CC Sorensen, HU Tahir, A Marquardt, N Legaux, ...
APS Global Physics Summit 2025, 0
shift/emission efficiency trade-o in donor–acceptor perylenemonoimides for luminescent solar concentrators
R Turrisi, A Sanguineti, M Sassi, B Savoie, A Takai, GE Patriarca, ...
Supporting Information for Interfacial Electron Transfer and Ion Solvation in the Solid Electrolyte Interphase
J Kim, BM Savoie, TF Miller III
Towards biologically inspired fuel-cell electrocatalysts: electrochemistry of a diiron hydrogenase mimic
J Sanabria-Chinchilla, T Liu, CM Thomas, B Savoie, MY Darensbourg, ...