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Enhancing molecular machine learning with quantum-chemical insight
Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization ...
C&EN5d
Application of an Existing Detailed Chemical Kinetic Model to a Practical System of Hot Coke Oven Gas Reforming by Noncatalytic Partial Oxidation
Institute for Materials Chemistry and Engineering, Kyushu University, Fukuoka 816-8580, Japan, Coal Gasification System Center, Kure Division, Babcock-Hitachi K.K ...
C&EN6d
Characterization of [4Fe-4S] Cluster Vibrations and Structure in Nitrogenase Fe Protein at Three Oxidation Levels via Combined NRVS, EXAFS, and DFT Analyses
† Department of Biochemistry and Molecular Biology, The University of Chicago, Chicago, Illinois 60637, United States ‡ ‡ Department of Chemistry, University of California at Davis, Davis, California ...