000			02109nam a22002657a 4500
005			20231106104107.0
008			231030b ||||| |||| 00| 0 eng d
022			_a0021-9584
037			_bRIEBPL Library
082			_a540.7
100			_aLeah Isseroff Bendavid
245			_a High-Performance Computational Chemistry in Undergraduate Physical Chemistry: Exercises in Homonuclear Diatomic Molecules _b(Journal Article) _c
260			_aWashington, United States _b:American Chemical Society _c,January 10, 2023
300			_a389-394 p.
490			_aAmerican Chemical Society, Volume 100, Issue 1
505			_a***______{For Hard Copy, Please visit Library.}________***
520			_aAbstract:- 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.
650			_aPhysical Chemistry Upper-Division
650			_aUndergraduate Computer-Based Learning
650			_aComputational Chemistry
650			_aMO Theory Quantum Chemistry
650			_a Molecular Modeling Theoretical Chemistry
856			_u https://doi.org/10.1021/acs.jchemed.2c00706
942			_cPER
999			_c44699 _d44698