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Samuel M. Blau
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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
812018
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
692021
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
652022
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
492021
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
432021
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
402023
[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
372011
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
332022
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
332009
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
302021
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
282021
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
272023
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
262022
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
18*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
172011
Predictive stochastic analysis of massive filter-based electrochemical reaction networks
D Barter, EWC Spotte-Smith, NS Redkar, S Dwaraknath, KA Persson, ...
Digital Discovery, 2023
162023
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
152018
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
152012
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
142023
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
112013
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