S. K. Schumacher

Tensor Hypercontraction Second-Order Møller-Plesset Perturbation Theory: Grid Optimization and Reaction Energies.

T. Martínez, Lee‐Ping Wang, R. Parrish, 2015, Journal of chemical theory and computation.

Preparation and optimization of a diverse workload for a large-scale heterogeneous system

Bronis R. de Supinski, John A. Gunnels, Yoonho Park, 2019, SC.

Generalizable Coordination of Large Multiscale Workflows: Challenges and Learnings at Scale

Dong H. Ahn, Peer-Timo Bremer, Sara Kokkila Schumacher, 2021, SC21: International Conference for High Performance Computing, Networking, Storage and Analysis.

A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer

Peer-Timo Bremer, Lars Schneidenbach, Claudia Misale, 2019, SC.

Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins

Helgi I. Ingólfsson, Timothy S. Carpenter, A. Voter, 2020, Proceedings of the National Academy of Sciences.