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. |
| 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. |
| 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. |
| 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. |
| 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. |
| 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). |
| 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). |
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). |
| 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. |
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). |
| 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). |
| 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). |
| 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). |
| 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). |
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. |
| 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). |
| 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). |
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). |