{"title":"计算化学在本科无机课程中的应用","authors":"J. P. Canal","doi":"10.1515/psr-2022-0248","DOIUrl":null,"url":null,"abstract":"Abstract The introduction of computation chemistry has increased in the undergraduate chemistry curriculum. Our method of instruction is centred on an online, self-paced approach where students interact with the material through an instructional handbook, videos, and assignments. In our inorganic undergraduate curriculum students explore computational chemistry though optimization of organometallic complexes, modelling the infrared (IR) and nuclear magnetic resonance (NMR) spectra and investigation of the shape and energy of molecular orbitals. These results are compared to experimentally determined data. The effectiveness of introducing students to computational chemistry to characterize organometallic compounds will be highlighted.","PeriodicalId":20156,"journal":{"name":"Physical Sciences Reviews","volume":"44 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computational chemistry in the undergraduate inorganic curriculum\",\"authors\":\"J. P. Canal\",\"doi\":\"10.1515/psr-2022-0248\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Abstract The introduction of computation chemistry has increased in the undergraduate chemistry curriculum. Our method of instruction is centred on an online, self-paced approach where students interact with the material through an instructional handbook, videos, and assignments. In our inorganic undergraduate curriculum students explore computational chemistry though optimization of organometallic complexes, modelling the infrared (IR) and nuclear magnetic resonance (NMR) spectra and investigation of the shape and energy of molecular orbitals. These results are compared to experimentally determined data. The effectiveness of introducing students to computational chemistry to characterize organometallic compounds will be highlighted.\",\"PeriodicalId\":20156,\"journal\":{\"name\":\"Physical Sciences Reviews\",\"volume\":\"44 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-04-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Sciences Reviews\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1515/psr-2022-0248\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Physics and Astronomy\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Sciences Reviews","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1515/psr-2022-0248","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Physics and Astronomy","Score":null,"Total":0}
Computational chemistry in the undergraduate inorganic curriculum
Abstract The introduction of computation chemistry has increased in the undergraduate chemistry curriculum. Our method of instruction is centred on an online, self-paced approach where students interact with the material through an instructional handbook, videos, and assignments. In our inorganic undergraduate curriculum students explore computational chemistry though optimization of organometallic complexes, modelling the infrared (IR) and nuclear magnetic resonance (NMR) spectra and investigation of the shape and energy of molecular orbitals. These results are compared to experimentally determined data. The effectiveness of introducing students to computational chemistry to characterize organometallic compounds will be highlighted.
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