Molecular Modeling and Electronic Structure Calculations with QC-Lab
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Molecular Modeling and Electronic Structure Calculations George Schatz, Baudilio Tejerina, Shelby Hatch and Jennifer Roden Department of Chemistry, Northwestern University, Evanston, Illinois 60208-3113 This material can be found here: https://nanohub.org/resources/26454
Quantum Chemistry for Engineers: Nanohub Nanoscience Projects
Electronic structure calculations play a major role in science and engineering, providing valuable information about molecular structure, thermodynamic and spectroscopic properties, and for modeling chemical reactivity and catalysis. The teaching of electronic structure theory at the...