Publication Associated with D3TaLES

  1. Duke, R.; Sweet, A.; Stumme, N. C.; Ordikhani-Seyedlar, R.; Chattopadhyay, S.; Yang, C.-H.; Yang, H.-J.; Perera, A. S.; Green, L.; Endres, K.; Losch, M. E.; Ganapathysubramanian, B.; Mason, S. E.; Sarkar, S.; Shaw, S. K.; Risko, C.; Jenkins, J. L.; Teague, C. M. In the Mix: A Workshop Merging Computational Chemistry and Electrochemistry Alongside Data Science. Journal of Chemical Education 2024, 101 (11), 5060–5067.
  2. Sweet, A. K.; Mason, S. E. Insights into the Interaction of Nitrobenzene and the Ag(111) Surface: A DFT Study. Surface Science 2024, 750, 122578.
  3. Duke, R.; McCoy, R.; Risko, C.; Bursten, J. R. S. Promises and Perils of Big Data: Philosophical Constraints on Chemical Ontologies. Journal of the American Chemical Society 2024, 146 (17), 11579–11591.
  4. LeRoy, M. A.; Perera, A. S.; Lamichhane, S.; Mapile, A. N.; Khaliq, F.; Kadota, K.; Zhang, X.; Ha, S.; Fisher, R.; Wu, D.; Risko, C.; Brozek, C. K. Colloidal Stability and Solubility of Metal–Organic Framework Particles. Chemistry of Materials 2024, 36 (8), 3673–3682.
  5. Duke, R.; Mahmoudi, S.; Kaur, A. P.; Bhat, V.; Dingle, I. C.; Stumme, N. C.; Shaw, S. K.; Eaton, D.; Vego, A.; Risko, C. ExpFlow: A Graphical User Interface for Automated Reproducible Electrochemistry. Digital Discovery 2024, 3 , 163–172.
  6. Duke, R.; Bhat, V.; Sornberger, P.; Odom, S. A.; Risko, C. Towards a Comprehensive Data Infrastructure for Redox-Active Organic Molecules Targeting Non-Aqueous Redox Flow Batteries. Digital Discovery 2023, 2 (4), 1152–1162.
  7. Stumme, N.; Perera, A. S.; Horvath, A.; Ruhunage, S.; Duffy, D. H.; Koltonowski, E. M.; Tupper, J.; Dzierba, C.; McEndaffer, A. D.; Teague, C. M.; Risko, C.; Shaw, S. K. Probing Redox Properties of Extreme Concentrations Relevant for Nonaqueous Redox-Flow Batteries. ACS Applied Energy Materials 2023, 6 (5), 2819–2831.
  8. Bhat, V.; Sornberger, P.; Pokuri, B. S. S.; Duke, R.; Ganapathysubramanian, B.; Risko, C. Electronic, Redox, and Optical Property Prediction of Organic π-Conjugated Molecules through a Hierarchy of Machine Learning Approaches. Chemical Science 2023, 14 , 203–213.
  9. Duke, R.; Bhat, V.; Risko, C. Data Storage Architectures to Accelerate Chemical Discovery: Data Accessibility for Individual Laboratories and the Community. Chemical Science 2022, 13 (46), 13646–13656.
  10. Perera, A. S.; Suduwella, T. M.; Attanayake, N. H.; Jha, R. K.; Eubanks, W. L.; Shkrob, I. A.; Risko, C.; Kaur, A. P.; Odom, S. A. Large Variability and Complexity of Isothermal Solubility for a Series of Redox-Active Phenothiazines. Materials Advances 2022, 3 (23), 8705–8715.
  11. Smith, A.; Bhat, V.; Ai, Q.; Risko, C. Challenges in Information-Mining the Materials Literature: A Case Study and Perspective. Chemistry of Materials 2022, 34 (11), 4821–4827.
  12. Balu, A.; Botelho, S.; Khara, B.; Rao, V.; Sarkar, S.; Hegde, C.; Krishnamurthy, A.; Adavani, S.; Ganapathysubramanian, B. Distributed Multigrid Neural Solvers on Megavoxel Domains. Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis 2021, 1–14.
D3TaLES Universities

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Data-enabled Discovery and Design to Transform Liquid-based Energy Storage

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