| 2023|| Calculated Properties of Molecules at Diverse Charge and Spin States for Next-Generation Chemical Machine Learning. |
| Diverse datasets of elementary molecular reactions and related trajectories. |
| RNMC: kinetic Monte Carlo implementations for complex reaction networks. |
| A critical analysis of chemical and electrochemical oxidation mechanisms in Li-ion batteries. |
| Solubilities of Ethylene and Carbon Dioxide Gases in Lithium-ion Battery Electrolyte. |
| CoeffNet: Predicting activation barriers through a constrained, equivariant and chemically-interpretable graph neural network. |
| HEPOM: A predictive framework for accelerated Hydrolysis Energy Predictions of Organic Molecules. |
Accepted, NeurIPS AI4Mat.
| A database of molecular properties integrated in the Materials Project. |
| Continuum-level modeling of Li-ion battery SEI by upscaling atomistically informed reaction mechanisms. |
| Chemical Reaction Networks Explain Gas Evolution Mechanisms In Mg-Ion Batteries. |
Journal of the American Chemical Society 145(22).
| Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics. |
Journal of Chemical Theory and Computation 19(11).
| Chemical Reaction Networks and Opportunities for Machine Learning. |
Nature Computational Science 3.
| Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases. |
ACS Energy Letters 8(1).
| Predictive stochastic analysis of massive filter-based electrochemical reaction networks. |
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. |
Journal of Physical Chemistry C 126(49).
| Toward a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-ion Batteries. |
ACS Energy Letters 7.
| 2021|| Insight into SEI growth in Li-ion batteries using molecular dynamics and accelerated chemical reactions. |
Journal of Physical Chemistry C 125(34).
| Data-driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network. |
Journal of the American Chemical Society 143(33).
| Quantum chemical calculations of lithium-ion battery electrolyte and interphase species. |
Scientific Data 8(203).
| A Chemically Consistent Graph Architecture for Massive Reaction Networks Applied to Solid-Electrolyte Interphase Formation. |
Chemical Science 12(13).
| BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules. |
Chemical Science 12(5).
| 2020|| Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction. |
| Spatiotemporal Study of Iron Oxide Nanoparticle Monolayer Formation at Liquid/Liquid Interfaces by Using In-Situ Small Angle X-Ray Scattering. |
The Journal of Physical Chemistry C 124(13).
| Aqueous Diels-Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory. |
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. |
Journal of Nanoparticle Research 21(4).