Parallel Implementations of FGMRES for Solving Large, Sparse Non-Symmetric Linear Systems. - Byron DeVries; Joe Iannelli; Christian Trefftz; Kurt A. O'Hearn; Gregory Wolffe (ICCS, 2013)

Towards Fast Scalable Solvers for Charge Equilibration in Molecular Dynamics Applications. - Kurt A. O'Hearn; Hasan Metin Aktulga (ScalA@SC, 2016)

Optimizing the Performance of Reactive Molecular Dynamics Simulations for Multi-Core Architectures. - Hasan Metin Aktulga; Christopher Knight 001; Paul K. Coffman; Kurt A. O'Hearn; Tzu-Ray Shan; Wei Jiang (CoRR, 2017)

Performance optimization of reactive molecular dynamics simulations with dynamic charge distribution models on distributed memory platforms. - Kurt A. O'Hearn; Abdullah Alperen; Hasan Metin Aktulga (ICS, 2019)

Optimizing the performance of reactive molecular dynamics simulations for many-core architectures. - Hasan Metin Aktulga; Chris Knight 001; Paul K. Coffman; Kurt A. O'Hearn; Tzu-Ray Shan; Wei Jiang (Int. J. High Perform. Comput. Appl., 2019)

Fast Solvers for Charge Distribution Models on Shared Memory Platforms. - Kurt A. O'Hearn; Abdullah Alperen; Hasan Metin Aktulga (SIAM J. Sci. Comput., 2020)

End-to-End Differentiable Reactive Molecular Dynamics Simulations Using JAX. - Mehmet Cagri Kaymak; Samuel S. Schoenholz; Ekin D. Cubuk; Kurt A. O'Hearn; Kenneth M. Merz Jr.; Hasan Metin Aktulga (ISC, 2023)

AmberTools. - David A. Case; Hasan Metin Aktulga; Kellon Belfon; David S. Cerutti; G. Andrés Cisneros; Vinícius Wilian D. Cruzeiro; Negin Forouzesh; Timothy J. Giese; Andreas W. Götz; Holger Gohlke; Saeed Izadi; Koushik Kasavajhala; et al. (J. Chem. Inf. Model., 2023)