2023
| Rich and accessible molecular properties integrated in the Materials Project database.
Evan Walter Clark Spotte-Smith, Orion Cohen, Samuel M. Blau, Jason M. Munro, Ryan Kingsbury, Rishabh Guha, Hetal D. Patel, Sudarshan Vijay, Ruoxi Yang, Patrick Huck, Matthew K. Horton, and Kristin A. Persson.
In preparation.
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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, Kar Fink, Bertrand J. Tremolet Villers, Maxwell C. Schulze, Samuel M. Blau, Kandler A. Smith, Kristin A. Persson, and Andrew M. Colclasure.
In review.
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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.
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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.
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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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