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Scientific Data|July 28, 2019
High-throughput computation and evaluation of raman spectraQiaohao Liang, Shyam Dwaraknath, Kristin A PerssonChemical Science|February 28, 2022
Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretrainingMingjian Wen, Samuel M Blau, Xiaowei Xie, et al.Scientific Reports|July 21, 2025
Machine learning of <sup>27</sup>Al NMR electric field gradient tensors for crystalline structures from DFTHe Sun, Shyam Dwaraknath, Handong Ling, et al.Chemical Science|June 24, 2021
BonDNet: a graph neural network for the prediction of bond dissociation energies for charged moleculesMingjian Wen, Samuel M Blau, Evan Walter Clark Spotte-Smith, et al.Scientific Data|October 28, 2022
A representation-independent electronic charge density database for crystalline materialsJimmy-Xuan Shen, Jason M Munro, Matthew K Horton, et al.Scientific Reports|July 30, 2021
A framework for quantifying uncertainty in DFT energy correctionsAmanda Wang, Ryan Kingsbury, Matthew McDermott, et al.Chemical Science|June 24, 2021
A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formationSamuel M Blau, Hetal D Patel, Evan Walter Clark Spotte-Smith, et al.Scientific Data|August 6, 2021
Quantum chemical calculations of lithium-ion battery electrolyte and interphase speciesEvan Walter Clark Spotte-Smith, Samuel M Blau, Xiaowei Xie, et al.Scientific Data|May 2, 2018
High-throughput density-functional perturbation theory phonons for inorganic materialsGuido Petretto, Shyam Dwaraknath, Henrique P C Miranda, et al.Scientific Data|June 12, 2021
Database of ab initio L-edge X-ray absorption near edge structureYiming Chen, Chi Chen, Chen Zheng, et al.Pageof 2