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Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q Supercomputer., , , , , and . IPDPS, page 735-744. IEEE Computer Society, (2014)Sparse matrix multiplication: The distributed block-compressed sparse row library., , , and . Parallel Comput., 40 (5-6): 47-58 (2014)Enhanced MPSM3 for applications to quantum biological simulations., , , , and . SC, page 96-106. IEEE Computer Society, (2016)First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD., , , , , , , , and . ISC Workshops, volume 9945 of Lecture Notes in Computer Science, page 228-234. (2016)Radial numerical integrations based on the sinc function., , and . Comput. Phys. Commun., 163 (3): 133-142 (2004)Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursors., , , , and . IBM J. Res. Dev., 62 (6): 5:1-5:9 (2018)An Information Extraction and Knowledge Graph Platform for Accelerating Biochemical Discoveries., , , , , , , , , and 2 other author(s). CoRR, (2019)MolGrapher: Graph-based Visual Recognition of Chemical Structures., , , , , , , and . ICCV, page 19495-19504. IEEE, (2023)