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RESEARCH PAPER · Digital Discovery · 2022

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

Daniel Barter, Evan Walter Clark Spotte‐Smith, Nikita S. Redkar, Aniruddh Khanwale, Shyam Dwaraknath, Kristin Aslaug Persson, Samuel M. Blau

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Predictive stochastic analysis of massive filter-based electrochemical reaction networksOriginalToward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries139Community Reaction Network Reduction for Constructing a Coarse-Grained Representation of Combustion Reaction Mechanisms13Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases240Pathfinder ─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach37The materials experiment knowledge graph25Chemical reaction networks and opportunities for machine learning141Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries40Multi-Time-Scale Simulation of Complex Reactive Mixtures: How Do Polyoxometalates Form?17Continuum-level modeling of Li-ion battery SEI by upscaling atomistically informed reaction mechanisms29Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase4Lithium-ion battery cell formation: status and future directions towards a knowledge-based process design193A Critical Analysis of Chemical and Electrochemical Oxidation Mechanisms in Li-Ion Batteries29Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability22Quantum chemical package Jaguar: A survey of recent developments and unique features62Analytical ab initio hessian from a deep learning potential for transition state optimization39RNMC: kinetic Monte Carlo implementations for complex reaction networks8High throughput computational and experimental methods for accelerated electrochemical materials discovery27Precursor reaction pathway leading to BiFeO 3 formation: insights from text-mining and chemical reaction network analyses2Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration19Ten Problems in Polymer Reactivity Prediction13From Ab Initio to Instrumentation: A Field Guide to Characterizing Multivalent Liquid Electrolytes30Uni‐Electrolyte: An Artificial Intelligence Platform for Designing Electrolyte Molecules for Rechargeable Batteries33Uni‐Electrolyte: An Artificial Intelligence Platform for Designing Electrolyte Molecules for Rechargeable Batteries10Finding Thermodynamically Favorable Pathways in Chemical Reaction Networks Using Flows in Hypergraphs and Mixed-Integer Linear Programming3Automatic Generation of Chemical Mechanisms for Electrochemical Systems: Solid Electrolyte Interphase Formation in Lithium Batteries5Reaction Exploration Reveals Strong Kinetic Filtering in Li-Ion Battery Electrolyte Degradation8An overview of reaction outcome prediction with physics-based and data-driven methods2Nanoengineering of non-aqueous liquid electrolyte solutions for future lithium metal batteries17Identification of Solid-Electrolyte Interphase Species by Joint Characterization of Li-Ion Battery Chemistry by Mass Spectrometry and Electrochemical Reaction Networks2Illuminating the Challenges in Extreme Ultraviolet Patterning Materials1Graph-Based Generation and Reduction of Complex Chemical Reaction Networks0

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  1. Toward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries

    ACS Energy Letters · 2022-03-22

    Evan Walter Clark Spotte‐Smith, Ronald L. Kam, Daniel Barter, Xiaowei Xie, Tingzheng Hou, Shyam Dwaraknath, Samuel M. Blau, Kristin Aslaug Persson

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  2. Community Reaction Network Reduction for Constructing a Coarse-Grained Representation of Combustion Reaction Mechanisms

    Journal of Chemical Information and Modeling · 2022-04-20

    Lin Ji, Yue Li, Jie Wang, Ning An, Naixin Zhang, Shengyao Liang, Jiyun He, Tianyu Zhang, Zexing Qu, Jiali Gao

    Read original paper ↗ ·

  3. Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases

    ACS Energy Letters · 2022-12-05

    Evan Walter Clark Spotte‐Smith, Thea Bee Petrocelli, Hetal D. Patel, Samuel M. Blau, Kristin Aslaug Persson

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  4. Pathfinder ─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach

    Journal of Chemical Information and Modeling · 2022-12-14

    Paul L. Türtscher, Markus Reiher

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  5. The materials experiment knowledge graph

    Digital Discovery · 2023-01-01

    Michael J. Statt, Brian A. Rohr, Dan Guevarra, Ja'Nya Breeden, Santosh K. Suram, John M. Gregoire

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  6. Chemical reaction networks and opportunities for machine learning

    Nature Computational Science · 2023-01-16

    Mingjian Wen, Evan Walter Clark Spotte‐Smith, Samuel M. Blau, Matthew J. McDermott, Aditi S. Krishnapriyan, Kristin Aslaug Persson

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  7. Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

    Journal of the American Chemical Society · 2023-05-26

    Evan Walter Clark Spotte‐Smith, Samuel M. Blau, Daniel Barter, Noel J. Leon, Nathan T. Hahn, Nikita S. Redkar, Kevin R. Zavadil, Chen Liao, Kristin Aslaug Persson

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  8. Multi-Time-Scale Simulation of Complex Reactive Mixtures: How Do Polyoxometalates Form?

    Journal of the American Chemical Society · 2023-07-27

    Enric Petrus, Diego Garay Ruiz, Markus Reiher, Carles Bó

    Read original paper ↗ ·

  9. Continuum-level modeling of Li-ion battery SEI by upscaling atomistically informed reaction mechanisms

    Electrochimica Acta · 2023-09-03

    Peter J. Weddle, Evan Walter Clark Spotte‐Smith, Ankit Verma, Hetal D. Patel, Kae E. Fink, Bertrand J. Tremolet de Villers, Maxwell C. Schulze, Samuel M. Blau, Kandler A. Smith, Kristin Aslaug Persson, Andrew M. Colclasure

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  10. Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase

    Journal of Chemical Theory and Computation · 2023-12-12

    Daniel S. Levine, Leif D. Jacobson, Arteum D. Bochevarov

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  11. Lithium-ion battery cell formation: status and future directions towards a knowledge-based process design

    Energy & Environmental Science · 2024-01-01

    Felix Schomburg, Bastian Heidrich, Sarah Wennemar, Robin Drees, Thomas Roth, Michael Kurrat, Heiner Hans Heimes, Andreas Jossen, Martin Winter, Jun Young Cheong, Fridolin Röder

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  12. A Critical Analysis of Chemical and Electrochemical Oxidation Mechanisms in Li-Ion Batteries

    The Journal of Physical Chemistry Letters · 2024-01-04

    Evan Walter Clark Spotte‐Smith, Sudarshan Vijay, Thea Bee Petrocelli, Bernardine L. D. Rinkel, Bryan D. McCloskey, Kristin Aslaug Persson

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  13. Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability

    The Journal of Physical Chemistry A · 2024-03-22

    Sai Mahit Vadaddi, Qiyuan Zhao, Brett Matthew Savoie

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  14. Quantum chemical package Jaguar: A survey of recent developments and unique features

    The Journal of Chemical Physics · 2024-08-02

    Yixiang Cao, Ty Balduf, Michael D. Beachy, M. Chandler Bennett, Arteum D. Bochevarov, Alan D. Chien, Pavel A. Dub, Kenneth G. Dyall, James W. Furness, Mathew David Halls, Thomas F. Hughes, Leif D. Jacobson, H. Shaun Kwak, Daniel S. Levine, Daniel T. Mainz, Kevin B. Moore, Mats Svensson, Pablo E. Videla, Mark A. Watson, Richard A. Friesner

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  15. Analytical ab initio hessian from a deep learning potential for transition state optimization

    Nature Communications · 2024-10-14

    Eric Chung‐Yueh Yuan, Anup Kumar, Xingyi Guan, Eric Hermes, Andrew Rosen, Judit Zádor, Teresa L. Head-Gordon, Samuel M. Blau

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  16. RNMC: kinetic Monte Carlo implementations for complex reaction networks

    The Journal of Open Source Software · 2024-12-17

    Laura Zichi, Daniel Barter, Eric Sivonxay, Evan Walter Clark Spotte‐Smith, Rohith Srinivaas Mohanakrishnan, Emory M. Chan, Kristin Aslaug Persson, Samuel M. Blau

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  17. High throughput computational and experimental methods for accelerated electrochemical materials discovery

    Journal of Materials Chemistry A · 2025-01-01

    Uzoma O. Nwabara, Kunran Yang, Akshay Talekar, Varinia Bernales, Jorge González, Stuart Miller, Jeff Wu

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  18. Precursor reaction pathway leading to BiFeO 3 formation: insights from text-mining and chemical reaction network analyses

    Digital Discovery · 2025-01-01

    Viktoriia Baibakova, Kevin Cruse, Michael G. Taylor, Carolin M. Sutter‐Fella, Gerbrand Ceder, Anubhav Jain, Samuel M. Blau

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  19. Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration

    Journal of Chemical Theory and Computation · 2025-01-30

    Michael Woulfe, Brett Matthew Savoie

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  20. Ten Problems in Polymer Reactivity Prediction

    Macromolecules · 2025-02-17

    Nicholas E. Jackson, Brett Matthew Savoie

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  21. From Ab Initio to Instrumentation: A Field Guide to Characterizing Multivalent Liquid Electrolytes

    Chemical Reviews · 2025-03-10

    Glenn Pastel, Travis P. Pollard, Oleg A. Borodin, Marshall A. Schroeder

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  22. Uni‐Electrolyte: An Artificial Intelligence Platform for Designing Electrolyte Molecules for Rechargeable Batteries

    Angewandte Chemie International Edition · 2025-04-17

    Xiang Chen, Mingkang Liu, Shiqiu Yin, Yuchen Gao, Nan Yao, Qiang Zhang

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  23. Uni‐Electrolyte: An Artificial Intelligence Platform for Designing Electrolyte Molecules for Rechargeable Batteries

    Angewandte Chemie · 2025-04-17

    Xiang Chen, Mingkang Liu, Shiqiu Yin, Yuchen Gao, Nan Yao, Qiang Zhang

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  24. Finding Thermodynamically Favorable Pathways in Chemical Reaction Networks Using Flows in Hypergraphs and Mixed-Integer Linear Programming

    Journal of Chemical Information and Modeling · 2025-06-10

    Adittya Pal, Rolf Fagerberg, Jakob L. Andersen, Christoph Flamm A, Peter Dittrich, Daniel Merkle

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  25. Automatic Generation of Chemical Mechanisms for Electrochemical Systems: Solid Electrolyte Interphase Formation in Lithium Batteries

    The Journal of Physical Chemistry C · 2025-07-07

    Matthew S. Johnson, David S. Farina, Lance Kavalsky, Judit Zádor, Richard H. West, Venkatasubramanian Viswanathan, William H. Green

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  26. Reaction Exploration Reveals Strong Kinetic Filtering in Li-Ion Battery Electrolyte Degradation

    The Journal of Physical Chemistry Letters · 2025-07-22

    Hsuan‐Hao Hsu, Tianfan Jin, Brett Matthew Savoie

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  27. An overview of reaction outcome prediction with physics-based and data-driven methods

    Chemical Society Reviews · 2026-01-01

    Joonyoung F. Joung, Nicholas Casetti, Priyanka Raghavan, Connor W. Coley

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  28. Nanoengineering of non-aqueous liquid electrolyte solutions for future lithium metal batteries

    Nature Nanotechnology · 2026-02-18

    Dominik Weintz, Martin Werres, Birger Horstmann, Rachid Amine, Chi-Cheung Su, Xinlin Li, Yaobin Xu, Ridwan A. Ahmed, Wu Xu, Chongmin Wang, Bastian von Holtum, Simon Wiemers‐Meyer, Dongliang Chen, Jianwei Lai, Feifei Shi, Sascha Berg, Egbert Figgemeier, Christian O. Plaza‐Rivera, Daniel Wang, Yang Shao‐Horn, Aravind Unni, Ulrike Krewer, Stephen Scoggins, Perla B. Balbuena, Jorge M. Seminario, Asia S. Sarycheva, Ziyuan Lyu, Dominic Bresser, Florian Hausen, Rüdiger‐A. Eichel, Khalil Amine, Arnulf Latz, Robert M. Kostecki, Martin Winter, Isidora Cekić-Lasković

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  29. Identification of Solid-Electrolyte Interphase Species by Joint Characterization of Li-Ion Battery Chemistry by Mass Spectrometry and Electrochemical Reaction Networks

    Journal of the American Chemical Society · 2026-04-14

    Mona Abdelgaid, Oliver Hvidsten, Théo Sombret, Egon Kherchiche, Julien Florent Maillard, Antonin Gajan, Patrick Bernard, Kamila Kaźmierczak, Mauricio Araya-Polo, Germain Salvato Vallverdu, Carlos Afonso, Pierre Giusti, Kristin Aslaug Persson

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  30. Illuminating the Challenges in Extreme Ultraviolet Patterning Materials

    Chemistry of Materials · 2026-06-12

    Patrick P Naulleau, Stacey F. Bent, Samuel M. Blau, Brett A. Helms, Frances A. Houle, Oleg Kostko, Kyunghyeon Lee, Paul F. Nealey, Christopher Kemper Ober, Dahyun Oh, Rachel A. Segalman, Emma Vargo, Cheng Wang, Qi Zhang, Ricardo Ruiz

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  31. Graph-Based Generation and Reduction of Complex Chemical Reaction Networks

    Journal of Chemical Information and Modeling · 2026-07-08

    Shachar Fite, Zeev Gross

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