{"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}
引用次数: 5
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.
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