| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023 | 125 | 2023 |
| Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport SM Blau, DIG Bennett, C Kreisbeck, GD Scholes, A Aspuru-Guzik Proceedings of the National Academy of Sciences 115 (15), E3342-E3350, 2018 | 84 | 2018 |
| 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 | 78 | 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 | 74 | 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 | 56 | 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 | 55 | 2021 |
| Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network X Xie, EWC Spotte-Smith, 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 | 44 | 2021 |
| [R-C7H16N2][V2Te2O10] and [S-C7H16N2][V2Te2O10]; new polar templated vanadium tellurite enantiomers EC Glor, SM Blau, J Yeon, M Zeller, PS Halasyamani, J Schrier, ... Journal of Solid State Chemistry 184 (6), 1445-1450, 2011 | 37 | 2011 |
| 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), 1-15, 2021 | 34 | 2021 |
| Noncentrosymmetry in new templated gallium fluorophosphates SJ Choyke, SM Blau, AA Larner, AN Sarjeant, J Yeon, PS Halasyamani, ... Inorganic chemistry 48 (23), 11277-11282, 2009 | 33 | 2009 |
| Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining M Wen, SM Blau, X Xie, S Dwaraknath, KA Persson Chemical science 13 (5), 1446-1458, 2022 | 28 | 2022 |
| Predictive stochastic analysis of massive filter-based electrochemical reaction networks D Barter, EWC Spotte-Smith, NS Redkar, S Dwaraknath, KA Persson, ... Digital Discovery, 2023 | 22 | 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 |
| Accelerating the computation of bath spectral densities with super-resolution T Markovich, SM Blau, J Parkhill, C Kreisbeck, JN Sanders, X Andrade, ... Theoretical Chemistry Accounts 135, 1-8, 2016 | 19* | 2016 |
| Beyond Charge Density Matching: The Role of C–Hˇˇˇ O Interactions in the Formation of Templated Vanadium Tellurites MD Smith, SM Blau, KB Chang, M Zeller, J Schrier, AJ Norquist Crystal Growth & Design 11 (9), 4213-4219, 2011 | 17 | 2011 |
| Disentanglement of excited-state dynamics with implications for FRET measurements: two-dimensional electronic spectroscopy of a BODIPY-functionalized cavitand JP Otto, L Wang, I Pochorovski, SM Blau, A Aspuru-Guzik, Z Bao, ... Chemical science 9 (15), 3694-3703, 2018 | 16 | 2018 |
| Inducing polarity in [VO3]nn− chain compounds using asymmetric hydrogen-bonding networks MD Smith, SM Blau, KB Chang, TT Tran, M Zeller, PS Halasyamani, ... Journal of Solid State Chemistry 195, 86-93, 2012 | 16 | 2012 |
| Steric-Induced Layer Flection in Templated Vanadium Tellurites KB Chang, MD Smith, SM Blau, EC Glor, M Zeller, J Schrier, AJ Norquist Crystal Growth & Design 13 (5), 2190-2197, 2013 | 11 | 2013 |
Evan Walter Clark Spotte-SmithCarnegie Mellon UniversityVerified email at cmu.edu
