2023
| Calculated Properties of Molecules at Diverse Charge and Spin States for Next-Generation Chemical Machine Learning.
Evan Walter Clark Spotte-Smith, Kareem Hegazy, Matthew Avaylon, Eric Sivonxay, Michael W. Mahoney, Samuel M. Blau, and Kristin A. Persson.
In preparation.
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| | Diverse datasets of elementary molecular reactions and related trajectories.
Evan Walter Clark Spotte-Smith, Samuel M. Blau, Santiago Vargas, Rishabh Guha, and Kristin A. Persson.
In preparation.
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| | RNMC: kinetic Monte Carlo implementations for complex reaction networks.
Laura Zichi*, Daniel Barter*, Eric Sivonxay*, Evan Walter Clark Spotte-Smith, M. Rohith Srinivaas, Kristin A. Persson, and Samuel M. Blau.
In preparation.
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| | A critical analysis of chemical and electrochemical oxidation mechanisms in Li-ion batteries.
Evan Walter Clark Spotte-Smith*, Sudarshan Vijay*, Thea Bee Petrocelli, Bernardine L. D. Rinkel, Bryan D. McCloskey, and Kristin A. Persson.
In review.
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| | Solubilities of Ethylene and Carbon Dioxide Gases in Lithium-ion Battery Electrolyte.
Mel Soto, Kae Fink, Christof Zweifel, Peter J. Weddle, Evan Walter Clark Spotte-Smith, Gabriel Veith, Kristin A. Persson, Andrew M. Colclasure, and Bertrand J. Tremolet Villers.
In review.
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| | CoeffNet: Predicting activation barriers through a constrained, equivariant and chemically-interpretable graph neural network.
Sudarshan Vijay, Maxwell Venetos, Evan Walter Clark Spotte-Smith, Aaron Kaplan, Mingjian Wen, and Kristin A. Persson.
In review.
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| | HEPOM: A predictive framework for accelerated Hydrolysis Energy Predictions of Organic Molecules.
Rishabh D. Guha*, Santiago Vargas*, Evan Walter Clark Spotte-Smith, Alexander Rizzolo Epstein, Maxwell Venetos, Mingjian Wen, Ryan Kingsbury, Samuel M. Blau, and Kristin A. Persson.
Accepted, NeurIPS AI4Mat.
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| | A database of molecular properties integrated in the Materials Project.
Evan Walter Clark Spotte-Smith, Orion Archer Cohen, Samuel M. Blau, Jason M. Munro, Ruoxi Yang, Rishabh D. Guha, Hetal D. Patel, Sudarshan Vijay, Patrick Huck, Ryan Kingsbury, Matthew K. Horton, and Kristin A. Persson.
Digital Discovery.
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| | Continuum-level modeling of Li-ion battery SEI by upscaling atomistically informed reaction mechanisms.
Peter J. Weddle, Evan Walter Clark Spotte-Smith, Ankit Verma, Hetal D. Patel, Kae Fink, Bertrand J. Tremolet Villers, Maxwell C. Schulze, Samuel M. Blau, Kandler A. Smith, Kristin A. Persson, and Andrew M. Colclasure.
Electrochimica Acta.
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| | Chemical Reaction Networks Explain Gas Evolution Mechanisms In Mg-Ion Batteries.
Evan Walter Clark Spotte-Smith, Samuel M. Blau, Daniel Barter, Noel J. Leon, Nathan T. Hahn, Nikita S. Redkar, Kevin R. Zavadil, Chen Liao, and Kristin A. Persson.
Journal of the American Chemical Society 145(22).
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| | Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics.
Evan Walter Clark Spotte-Smith*, Alexander Rizzolo Epstein*, Maxwell Venetos, Oxana Andriuc, and Kristin A. Persson.
Journal of Chemical Theory and Computation 19(11).
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| | Chemical Reaction Networks and Opportunities for Machine Learning.
Mingjian Wen, Evan Walter Clark Spotte-Smith, Samuel M. Blau, Matthew J. McDermott, Aditi Krishnapriyan, and Kristin A. Persson.
Nature Computational Science 3.
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| | Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases.
Evan Walter Clark Spotte-Smith*, Thea Bee Petrocelli*, Hetal D. Patel, Samuel M. Blau, and Kristin A. Persson.
ACS Energy Letters 8(1).
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| | Predictive stochastic analysis of massive filter-based electrochemical reaction networks.
Evan Walter Clark Spotte-Smith*, Daniel Barter*, Nikita S. Redkar, Aniruddh Khanwale, Shyam Dwaraknath, Kristin A. Persson, and Samuel M. Blau.
Digital Discovery 2(123).
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2022
| The reductive decomposition kinetics and thermodynamics that govern the design of fluorinated alkoxyaluminate/borate salts for Mg-ion and Ca-ion batteries.
Xiaowei Xie, Noel J. Leon, David W. Small, Evan Walter Clark Spotte-Smith, Chen Liao, and Kristin A. Persson.
Journal of Physical Chemistry C 126(49).
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| | Toward a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-ion Batteries.
Evan Walter Clark Spotte-Smith*, Ronald Kam*, Daniel Barter, Xiaowei Xie, Tingzheng Hou, Shyam Dwaraknath, Samuel M. Blau, and Kristin A. Persson.
ACS Energy Letters 7.
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2021
| Insight into SEI growth in Li-ion batteries using molecular dynamics and accelerated chemical reactions.
Lorena Alzate-Vargas, Samuel Blau, Evan Walter Clark Spotte-Smith, Srikanth Allu, Kristin A. Persson, and Jean-Luc Fattebert.
Journal of Physical Chemistry C 125(34).
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| | Data-driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network.
Xiaowei Xie, Evan Walter Clark Spotte-Smith, Mingjian Wen, Hetal D. Patel, Samuel M. Blau, and Kristin A. Persson.
Journal of the American Chemical Society 143(33).
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| | Quantum chemical calculations of lithium-ion battery electrolyte and interphase species.
Evan Walter Clark Spotte-Smith*, Samuel M. Blau*, Xiaowei Xie, Hetal D. Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, and Kristin A. Persson.
Scientific Data 8(203).
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| | A Chemically Consistent Graph Architecture for Massive Reaction Networks Applied to Solid-Electrolyte Interphase Formation.
Samuel M. Blau, Hetal Patel, Evan Walter Clark Spotte-Smith, Xiaowei Xie, Shyam Dwaraknath, and Kristin A. Persson.
Chemical Science 12(13).
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| | BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules.
Mingjian Wen, Samuel M. Blau, Evan Walter Clark Spotte-Smith, Shyam Dwaraknath, and Kristin A. Persson.
Chemical Science 12(5).
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2020
| Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction.
Samuel Blau*, Evan Walter Clark Spotte-Smith*, Brandon Wood, Shyam Dwaraknath, and Kristin Persson.
ChemRxiv.
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| | Spatiotemporal Study of Iron Oxide Nanoparticle Monolayer Formation at Liquid/Liquid Interfaces by Using In-Situ Small Angle X-Ray Scattering.
Jiayang Hu, Evan Walter Clark Spotte-Smith, Brady Pan, Roy Garcia, Carlos Colosqui, and Irving P Herman.
The Journal of Physical Chemistry C 124(13).
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| | Aqueous Diels-Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory.
Evan Walter Clark Spotte-Smith, Peiyuan Yu, Samuel M. Blau, Anubhav Jain, and Ravi S. Prasher.
Journal of Computational Chemistry 41(24).
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2019
| Improved small-angle x-ray scattering of nanoparticle self-assembly using a cell with a flat liquid surface.
Jiayang Hu, Evan Walter Clark Spotte-Smith, Brady Pan, and Irving P. Herman.
Journal of Nanoparticle Research 21(4).
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