TY  - BOOK
AU  - Leah Isseroff Bendavid
TI  -  High-Performance Computational Chemistry in Undergraduate Physical Chemistry: Exercises in Homonuclear Diatomic Molecules: (Journal Article) 
T2  - American Chemical Society, Volume 100, Issue 1
SN  - 0021-9584
U1  - 540.7 
PY  - 0000///,January 102023///
CY  - Washington, United States
PB  - :American Chemical Society
KW  - Physical Chemistry Upper-Division
KW  - Undergraduate Computer-Based Learning
KW  - Computational Chemistry
KW  - MO Theory Quantum Chemistry
KW  -  Molecular Modeling Theoretical Chemistry
N1  - ***______{For Hard Copy, Please visit Library.}________***
N2  - 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.



UR  -  https://doi.org/10.1021/acs.jchemed.2c00706
ER  -