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Journal Articles
- 2024
[j3]Andrew S. Lee
, Sarah Elliott, Hassan Harb, Logan T. Ward, Ian T. Foster, Larry A. Curtiss, Rajeev S. Assary:
Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability. J. Chem. Inf. Model. 64(4): 1277-1289 (2024)- 2016
- [j2]Attila Gyulassy, Aaron Knoll, Kah Chun Lau, Bei Wang, Peer-Timo Bremer, Michael E. Papka, Larry A. Curtiss, Valerio Pascucci:
Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials. IEEE Trans. Vis. Comput. Graph. 22(1): 916-925 (2016) - 2001
- [j1]Vitaly A. Rassolov, Mark A. Ratner, John A. Pople, Paul C. Redfern, Larry A. Curtiss:
6-31G* basis set for third-row atoms. J. Comput. Chem. 22(9): 976-984 (2001)
Conference and Workshop Papers
- 2021
- [c1]Logan T. Ward, Ganesh Sivaraman, J. Gregory Pauloski, Yadu N. Babuji, Ryan Chard, Naveen Dandu, Paul C. Redfern, Rajeev S. Assary, Kyle Chard, Larry A. Curtiss, Rajeev Thakur, Ian T. Foster:
Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing. MLHPC@SC 2021: 9-20
Informal and Other Publications
- 2021
- [i1]Logan T. Ward, Ganesh Sivaraman, J. Gregory Pauloski, Yadu N. Babuji, Ryan Chard, Naveen Dandu, Paul C. Redfern, Rajeev S. Assary, Kyle Chard, Larry A. Curtiss, Rajeev Thakur, Ian T. Foster:
Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing. CoRR abs/2110.02827 (2021)
Coauthor Index
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