High-Performance Computational Chemistry in Undergraduate Physical Chemistry: Exercises in Homonuclear Diatomic Molecules (Record no. 44699)
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| fixed length control field | 02109nam a22002657a 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20231106104107.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 231030b ||||| |||| 00| 0 eng d |
| 022 ## - INTERNATIONAL STANDARD SERIAL NUMBER | |
| ISSN | 0021-9584 |
| 037 ## - SOURCE OF ACQUISITION | |
| Source of stock number/acquisition | RIEBPL Library |
| 082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 540.7 |
| 100 ## - MAIN ENTRY--AUTHOR NAME | |
| Personal name | Leah Isseroff Bendavid |
| 245 ## - TITLE STATEMENT | |
| Title | High-Performance Computational Chemistry in Undergraduate Physical Chemistry: Exercises in Homonuclear Diatomic Molecules |
| Remainder of title | (Journal Article) |
| Statement of responsibility, etc | |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
| Place of publication | Washington, United States |
| Name of publisher | :American Chemical Society |
| Year of publication | ,January 10, 2023 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Number of Pages | 389-394 p. |
| 490 ## - SERIES STATEMENT | |
| Series statement | American Chemical Society, Volume 100, Issue 1 |
| 505 ## - FORMATTED CONTENTS NOTE | |
| Formatted contents note | ***______{For Hard Copy, Please visit Library.}________*** |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | Abstract:-<br/><br/>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.<br/><br/><br/> |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Physical Chemistry Upper-Division |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Undergraduate Computer-Based Learning |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Computational Chemistry |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | MO Theory Quantum Chemistry |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Molecular Modeling Theoretical Chemistry |
| 856 ## - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | https://doi.org/10.1021/acs.jchemed.2c00706 |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | Periodicals |
| Lost status | Damaged status | Home library | Current library | Date acquired | Full call number | Koha item type |
|---|---|---|---|---|---|---|
| RIE BPL Library | RIE BPL Library | 06.11.2023 | 540.7 | Periodicals |