6-31G* basis set for third-row atoms. - Vitaly A. Rassolov; Mark A. Ratner; John A. Pople; Paul C. Redfern; Larry A. Curtiss (J. Comput. Chem., 2001)

Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials. - Attila Gyulassy; Aaron Knoll; Kah Chun Lau; Bei Wang 001; Peer-Timo Bremer; Michael E. Papka; Larry A. Curtiss; Valerio Pascucci (IEEE Trans. Vis. Comput. Graph., 2016)

Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing. - 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 (MLHPC@SC, 2021)

Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability. - Andrew S. Lee; Sarah Elliott; Hassan Harb; Logan T. Ward; Ian T. Foster; Larry A. Curtiss; Rajeev S. Assary (J. Chem. Inf. Model., 2024)