{"title":"外静水压力下β-甘氨酸电子结构和弹性性质的演化:量子化学模型","authors":"M. A. Khainovsky, E. Boldyreva, V. Tsirelson","doi":"10.25205/2541-9447-2023-18-1-61-88","DOIUrl":null,"url":null,"abstract":"The effect of hydrostatic compression on the elastic and electronic properties of β-glycine crystals has been studied by quantum-chemical modeling. A relationship has been established between changes in the microscopic quantum pressure, macroscopic compressibility, and also the geometric and energy characteristics of hydrogen bonds that form the structure of β-glycine crystals before and after the transition to the high-pressure β’-phase.","PeriodicalId":43965,"journal":{"name":"Journal of Siberian Federal University-Mathematics & Physics","volume":"22 1","pages":""},"PeriodicalIF":0.4000,"publicationDate":"2023-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Evolution of the Electronic Structure and Elastic Properties of β-glycine under the Influence of External Hydrostatic Pressure: Quantum Chemical Modeling\",\"authors\":\"M. A. Khainovsky, E. Boldyreva, V. Tsirelson\",\"doi\":\"10.25205/2541-9447-2023-18-1-61-88\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The effect of hydrostatic compression on the elastic and electronic properties of β-glycine crystals has been studied by quantum-chemical modeling. A relationship has been established between changes in the microscopic quantum pressure, macroscopic compressibility, and also the geometric and energy characteristics of hydrogen bonds that form the structure of β-glycine crystals before and after the transition to the high-pressure β’-phase.\",\"PeriodicalId\":43965,\"journal\":{\"name\":\"Journal of Siberian Federal University-Mathematics & Physics\",\"volume\":\"22 1\",\"pages\":\"\"},\"PeriodicalIF\":0.4000,\"publicationDate\":\"2023-08-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Siberian Federal University-Mathematics & Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.25205/2541-9447-2023-18-1-61-88\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATHEMATICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Siberian Federal University-Mathematics & Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.25205/2541-9447-2023-18-1-61-88","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATHEMATICS","Score":null,"Total":0}
Evolution of the Electronic Structure and Elastic Properties of β-glycine under the Influence of External Hydrostatic Pressure: Quantum Chemical Modeling
The effect of hydrostatic compression on the elastic and electronic properties of β-glycine crystals has been studied by quantum-chemical modeling. A relationship has been established between changes in the microscopic quantum pressure, macroscopic compressibility, and also the geometric and energy characteristics of hydrogen bonds that form the structure of β-glycine crystals before and after the transition to the high-pressure β’-phase.
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