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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&EN4d
Orbital-Free Density Functional Theory for Periodic Solids: Construction of the Pauli Potential
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C&EN4d
Preparation and Characterization of π-Stacking Quinodimethane Oligothiophenes. Predicting Semiconductor Behavior and Bandwidths from Crystal Structures and Molecular Orbital ...
Contribution from the Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, Department of Chemistry, Toyama University, Toyama 930-8555, Japan, and School of Chemistry and ...
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Report on molecular orbital theory
Report on molecular orbital theory by Mulliken, Robert Sanderson Publication date 19--?] Publisher [S.l., s.n Collection cdl; americana Contributor University of California Libraries Language English ...