Publications

Note: * = Equal Contribution

2022
An Open and Accessible Database for Computational Molecular Chemistry.
Evan Walter Clark Spotte-Smith, Samuel M. Blau, Orion Cohen, Ryan Kingsbury, Jason M. Munro, Rishabh Guha, Matthew K. Horton, and Kristin A. Persson.
In preparation.
Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases.
Evan Walter Clark Spotte-Smith*, Thea B. Petrocelli*, Hetal D. Patel, Samuel M. Blau, and Kristin A. Persson.
In preparation.
Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics.
Evan Walter Clark Spotte-Smith*, Alexander Epstein*, Maxwell Venetos*, Oxana Andriuc, and Kristin A. Persson.
In preparation.
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.
In review.
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.
In review.
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.
In review.
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).