Prediction of the Inter-Node Communication Costs of a New Gyrokinetic Code with Toroidal Domain. - Andreas Jocksch; Noé Ohana; Emmanuel Lanti; Aaron Scheinberg; Stephan Brunner; Claudio Gheller; Laurent Villard (PPAM (1), 2017)

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research. - Scott LeGrand; Aaron Scheinberg; Andreas F. Tillack; Mathialakan Thavappiragasam; Josh Vincent Vermaas; Rupesh Agarwal; Jeff Larkin; Duncan Poole; Diogo Santos-Martins; Leonardo Solis-Vasquez; Andreas Koch 001; Stefano Forli; et al. (BCB, 2020)

Performance Portability of Molecular Docking Miniapp On Leadership Computing Platforms. - Mathialakan Thavappiragasam; Aaron Scheinberg; Wael R. Elwasif; Oscar R. Hernandez; Ada Sedova (P3HPC@SC, 2020)

Orb5: A global electromagnetic gyrokinetic code using the PIC approach in toroidal geometry. - Emmanuel Lanti; Noé Ohana; Natalia Tronko; Thomas Hayward-Schneider; Alberto Bottino; B. F. McMillan; Alexey Mishchenko; Aaron Scheinberg; Alessandro Biancalani; P. Angelino; Stephan Brunner; Julien Dominski; et al. (Comput. Phys. Commun., 2020)

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. - Atanu Acharya; Rupesh Agarwal; Matthew B. Baker; Jérôme Baudry; Debsindhu Bhowmik; Swen Böhm; Kendall G. Byler; Sam Yen-Chi Chen; Leighton Coates; Connor J. Cooper; Omar Demerdash; Isabella Daidone; et al. (J. Chem. Inf. Model., 2020)

High-throughput virtual laboratory for drug discovery using massive datasets. - Jens Glaser; Josh Vincent Vermaas; David M. Rogers 001; Jeff Larkin; Scott LeGrand; Swen Boehm; Matthew B. Baker; Aaron Scheinberg; Andreas F. Tillack; Mathialakan Thavappiragasam; Ada Sedova; Oscar R. Hernandez (Int. J. High Perform. Comput. Appl., 2021)

Enabling particle applications for exascale computing platforms. - Susan M. Mniszewski; James F. Belak; Jean-Luc Fattebert; Christian F. A. Negre; Stuart R. Slattery; Adetokunbo A. Adedoyin; Robert F. Bird; Choong-Seock Chang; Guangye Chen; Stéphane Ethier; Shane Fogerty; Salman Habib 002; et al. (Int. J. High Perform. Comput. Appl., 2021)

Hybrid Analysis of Fusion Data for Online Understanding of Complex Science on Extreme Scale Computers. - Eric Suchyta; Jong Youl Choi; Seung-Hoe Ku; David Pugmire; Ana Gainaru; Kevin A. Huck; Ralph Kube; Aaron Scheinberg; Frédéric Suter; Choong-Seock Chang; Todd S. Munson; Norbert Podhorszki; et al. (CLUSTER, 2022)

Batched sparse iterative solvers on GPU for the collision operator for fusion plasma simulations. - Aditya Kashi; Pratik Nayak; Dhruva Kulkarni; Aaron Scheinberg; Paul Lin; Hartwig Anzt (IPDPS, 2022)

Cabana: A Performance Portable Library for Particle-Based Simulations. - Stuart R. Slattery; Samuel Temple Reeve; Christoph Junghans; Damien Lebrun-Grandié; Robert F. Bird; Guangye Chen; Shane Fogerty; Yuxing Qiu; Stephan Schulz 006; Aaron Scheinberg; Austin Isner; Kwitae Chong; et al. (J. Open Source Softw., 2022)

Integrating batched sparse iterative solvers for the collision operator in fusion plasma simulations on GPUs. - Aditya Kashi; Pratik Nayak; Dhruva Kulkarni; Aaron Scheinberg; Paul Lin; Hartwig Anzt (J. Parallel Distributed Comput., 2023)

Accelerating Fusion Plasma Collision Operator Solves with Portable Batched Iterative Solvers on GPUs. - Paul Lin; Pratik Nayak; Aditya Kashi; Dhruva Kulkarni; Aaron Scheinberg; Hartwig Anzt (ISC Workshops, 2024)

Co-design for Particle Applications at Exascale. - Samuel Temple Reeve; Jean-Luc Fattebert; Stephen Dewitt; Pablo Seleson; David Joy; Stuart R. Slattery; Aaron Scheinberg; Rene Halver; Christoph Junghans; Christian F. A. Negre; Michael E. Wall; Yu Zhang 010; et al. (Comput. Sci. Eng., 2024)