{"title":"量子化学和分子动力学计算机建模的现代软件","authors":"M. V. Malyshkina, A. Novikov","doi":"10.3390/compounds1030012","DOIUrl":null,"url":null,"abstract":"The most popular modern programs for quantum chemical and molecular dynamics (classical, ab initio, and QM/MM) calculations, which are relevant for the investigation of nature and various properties of different molecules and periodic chemical systems such as nanotubes, surfaces and films, polymers, and crystalline solids, are highlighted and briefly discussed.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"24 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":"{\"title\":\"Modern Software for Computer Modeling in Quantum Chemistry and Molecular Dynamics\",\"authors\":\"M. V. Malyshkina, A. Novikov\",\"doi\":\"10.3390/compounds1030012\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The most popular modern programs for quantum chemical and molecular dynamics (classical, ab initio, and QM/MM) calculations, which are relevant for the investigation of nature and various properties of different molecules and periodic chemical systems such as nanotubes, surfaces and films, polymers, and crystalline solids, are highlighted and briefly discussed.\",\"PeriodicalId\":10621,\"journal\":{\"name\":\"Compounds\",\"volume\":\"24 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-11-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Compounds\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3390/compounds1030012\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Compounds","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/compounds1030012","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Modern Software for Computer Modeling in Quantum Chemistry and Molecular Dynamics
The most popular modern programs for quantum chemical and molecular dynamics (classical, ab initio, and QM/MM) calculations, which are relevant for the investigation of nature and various properties of different molecules and periodic chemical systems such as nanotubes, surfaces and films, polymers, and crystalline solids, are highlighted and briefly discussed.
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