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A Collaborative Informatics Infrastructure for Multi-scale Science., , , , , , , , , and 17 other author(s). CLADE, page 24. IEEE Computer Society, (2004)A Collaborative Informatics Infrastructure for Multi-Scale Science., , , , , , , , , and 18 other author(s). Cluster Computing, 8 (4): 243-253 (2005)Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation., and . Comput. Chem. Eng., (2013)On-the-fly pruning for rate-based reaction mechanism generation., , and . Comput. Chem. Eng., (2017)Metadata in the Collaboratory for Multi-Scale Chemical Science., , , , , , , , , and 20 other author(s). Dublin Core Conference, page 121-129. Dublin Core Metadata Initiative, (2003)Global solution of semi-infinite programs., , , and . Math. Program., 103 (2): 283-307 (2005)Interval Methods for Semi-Infinite Programs., , and . Comp. Opt. and Appl., 30 (1): 63-93 (2005)Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications., , , and . J. Chem. Inf. Model., 62 (1): 16-26 (2022)Scalability strategies for automated reaction mechanism generation., , , , , , and . Comput. Chem. Eng., (2019)