2024
| Enabling Inverse Design of Nanoparticle Photophysics via Deep Learning on Heterogeneous Graphs.
Eric Sivonxay, Lucas Attia, Evan Walter Clark Spotte-Smith, Benjamin Sanchez-Lengeling, Xiaojing Xia, Daniel Barter, Emory M. Chan, and Samuel M. Blau.
In preparation.
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| | HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.
Rishabh D. Guha*, Santiago Vargas*, Evan Walter Clark Spotte-Smith, Alexander Rizzolo Epstein, Maxwell Venetos, Ryan Kingsbury, Mingjian Wen, Samuel M. Blau, and Kristin A. Persson.
In preparation.
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| | 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, Santiago Vargas, Orion Cohen, Michael W. Mahoney, Talita Perciano, Kristin A. Persson, and Samuel M. Blau.
In preparation.
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| | Opportunities and Challenges For Large Language Models In the Chemical Sciences.
Robert MacKnight, Daniil A. Boiko, Evan Walter Clark Spotte-Smith, Jose Emilio Regio, Liliana C. Gallegos, Théo A. Neukomm, and Gabriel dos Passos Gomes.
In review.
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| | The Materials Project: A Decade of Materials Discovery.
Matthew K. Horton, Patrick Huck, Ruoxi X. Yang, Jason M. Munro, Shyam Dwaraknath, Alexander M. Ganose, Ryan S. Kingsbury, Mingjian Wen, Jimmy-Xuan Shen, Tyler S. Mathis, Aaron D. Kaplan, Karlo Berket, Janosh Riebesell, Janine George, Andrew S. Rosen, Evan Walter Clark Spotte-Smith, Matthew J. McDermott, Orion A. Cohen, Alexander Dunn, Matthew Kuner, Gian-Marco Rignanese, Geoffrey Hautier, Guido Petretto, David Waroquiers, Sinead M. Griffin, Jeffrey B. Neaton, Daryl C. Chrzan, Mark Asta, Shreyas Cholia, Gerbrand Ceder, Shyue Ping Ong, Anubhav Jain, and Kristin A. Persson.
In review.
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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, Emory and Chan, Kristin A. Persson, and Samuel M. Blau.
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.
Journal of Chemical & Engineering Data.
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| | Design Principles and Routes for Calcium Alkoxyaluminate Electrolytes.
Noel J. Leon, Stefan Illic, Xiaowei Xie, Heonjae Jeong, Zhenzhen Yang, Bingning Wang, Evan Walter Clark Spotte-Smith, Charlotte Stern, Nathan Hahn, Kevin Zavadil, Lei Cheng, Kristin Persson, Justin Connell, and Chen Liao.
The Journal of Physical Chemistry Letters 15(19).
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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.
Chemical Science 15(8).
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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.
The Journal of Physical Chemistry Letters 15(2).
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2023
| On the Exploration of Electrochemical Reaction Cascades.
Evan Walter Clark Spotte-Smith.
PhD Thesis (University of California -- Berkeley).
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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.
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 2(6).
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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 468(143121).
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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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