| Toward a mechanistic model of solid–electrolyte interphase formation and evolution in lithium-ion batteries EWC Spotte-Smith, RL Kam, D Barter, X Xie, T Hou, S Dwaraknath, ... ACS Energy Letters 7 (4), 1446-1453, 2022 | 81 | 2022 |
| BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules M Wen, SM Blau, EWC Spotte-Smith, S Dwaraknath, KA Persson Chemical science 12 (5), 1858-1868, 2021 | 79 | 2021 |
| Chemical reaction networks and opportunities for machine learning M Wen, EWC Spotte-Smith, SM Blau, MJ McDermott, AS Krishnapriyan, ... Nature Computational Science 3 (1), 12-24, 2023 | 75 | 2023 |
| Elementary decomposition mechanisms of lithium hexafluorophosphate in battery electrolytes and interphases EWC Spotte-Smith, TB Petrocelli, HD Patel, SM Blau, KA Persson ACS Energy Letters 8 (1), 347-355, 2022 | 57 | 2022 |
| A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation SM Blau, HD Patel, EWC Spotte-Smith, X Xie, S Dwaraknath, KA Persson Chemical science 12 (13), 4931-4939, 2021 | 56 | 2021 |
| Data-driven prediction of formation mechanisms of lithium ethylene monocarbonate with an automated reaction network X Xie, EW Clark Spotte-Smith, M Wen, HD Patel, SM Blau, KA Persson Journal of the American Chemical Society 143 (33), 13245-13258, 2021 | 53 | 2021 |
| Insight into SEI growth in Li-ion batteries using molecular dynamics and accelerated chemical reactions L Alzate-Vargas, SM Blau, EWC Spotte-Smith, S Allu, KA Persson, ... The Journal of Physical Chemistry C 125 (34), 18588-18596, 2021 | 45 | 2021 |
| Quantum chemical calculations of lithium-ion battery electrolyte and interphase species EWC Spotte-Smith, SM Blau, X Xie, HD Patel, M Wen, B Wood, ... Scientific Data 8 (1), 203, 2021 | 36 | 2021 |
| Predictive stochastic analysis of massive filter-based electrochemical reaction networks D Barter, EWC Spotte-Smith, NS Redkar, A Khanwale, S Dwaraknath, ... Digital Discovery 2 (1), 123-137, 2023 | 23 | 2023 |
| Chemical reaction networks explain gas evolution mechanisms in mg-ion batteries EWC Spotte-Smith, SM Blau, D Barter, NJ Leon, NT Hahn, NS Redkar, ... Journal of the American Chemical Society 145 (22), 12181-12192, 2023 | 21 | 2023 |
| Reductive Decomposition Kinetics and Thermodynamics That Govern the Design of Fluorinated Alkoxyaluminate/Borate Salts for Mg-Ion and Ca-Ion Batteries X Xie, NJ Leon, DW Small, EWC Spotte-Smith, C Liao, KA Persson The Journal of Physical Chemistry C 126 (49), 20773-20785, 2022 | 10 | 2022 |
| Accurate, automated density functional theory for complex molecules using on-the-fly error correction S Blau, EWC Spotte-Smith, B Wood, S Dwaraknath, K Persson | 9 | 2020 |
| A database of molecular properties integrated in the Materials Project EWC Spotte-Smith, OA Cohen, SM Blau, JM Munro, R Yang, RD Guha, ... Digital Discovery 2 (6), 1862-1882, 2023 | 8 | 2023 |
| Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics AR Epstein, EWC Spotte-Smith, MC Venetos, O Andriuc, KA Persson Journal of Chemical Theory and Computation 19 (11), 3159-3171, 2023 | 6 | 2023 |
| Spatiotemporal Study of Iron Oxide Nanoparticle Monolayer Formation at Liquid/Liquid Interfaces by Using In Situ Small-Angle X-ray Scattering J Hu, EWC Spotte-Smith, B Pan, RJ Garcia, C Colosqui, IP Herman The Journal of Physical Chemistry C 124 (43), 23949-23963, 2020 | 6 | 2020 |
| Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory EWC Spotte‐Smith, P Yu, SM Blau, RS Prasher, A Jain Journal of computational chemistry 41 (24), 2137-2150, 2020 | 5 | 2020 |
| Design Principles and Routes for Calcium Alkoxyaluminate Electrolytes NJ Leon, S Ilic, X Xie, H Jeong, Z Yang, B Wang, EWC Spotte-Smith, ... The Journal of Physical Chemistry Letters 15 (19), 5096-5102, 2024 | 4 | 2024 |
| A critical analysis of chemical and electrochemical oxidation mechanisms in Li-ion batteries EWC Spotte-Smith, S Vijay, TB Petrocelli, BLD Rinkel, BD McCloskey, ... The Journal of Physical Chemistry Letters 15 (2), 391-400, 2024 | 4 | 2024 |
| CoeffNet: predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network S Vijay, MC Venetos, EWC Spotte-Smith, AD Kaplan, M Wen, KA Persson Chemical Science 15 (8), 2923-2936, 2024 | 4 | 2024 |
| Improved small-angle x-ray scattering of nanoparticle self-assembly using a cell with a flat liquid surface J Hu, EWC Spotte-Smith, B Pan, IP Herman Journal of Nanoparticle Research 21, 1-6, 2019 | 2 | 2019 |
Samuel M. BlauResearch Scientist, Lawrence Berkeley National LabVerified email at lbl.gov
