02109nam a22002657a 4500 20231106104107.0 231030b ||||| |||| 00| 0 eng d 0021-9584 RIEBPL Library 540.7 Leah Isseroff Bendavid High-Performance Computational Chemistry in Undergraduate Physical Chemistry: Exercises in Homonuclear Diatomic Molecules (Journal Article) Washington, United States :American Chemical Society ,January 10, 2023 389-394 p. American Chemical Society, Volume 100, Issue 1 ***______{For Hard Copy, Please visit Library.}________*** Abstract:- This article presents computational chemistry exercises that are designed to be incorporated into an undergraduate physical chemistry course. This activity teaches computational chemistry as it is performed in higher-level research (in a command-line environment and executed on a high-performance computing cluster) to provide students with a foundation of computational chemistry skills for more advanced computational chemistry research. The activity is also a practical application of topics taught in physical chemistry courses, using the linear combination of atomic orbitals molecular orbital (LCAO-MO) theory description of homonuclear diatomic molecules as a basis to introduce students to computational chemistry techniques, density functional theory calculations of physical observables, and the analysis of computational results. Results from a survey assessing students’ learning gains demonstrate that these exercises produce significant gains in students’ computational skills, highlighting the efficacy of this activity in achieving its primary goals. Physical Chemistry Upper-Division Undergraduate Computer-Based Learning Computational Chemistry MO Theory Quantum Chemistry Molecular Modeling Theoretical Chemistry https://doi.org/10.1021/acs.jchemed.2c00706 PER 0 0 0 0 RIEBPL RIEBPL 2023-11-06 0 540.7 2023-11-06 00:00:00 2023-11-06 PER 44699 44698