{"title":"x射线约束/约束波函数拟合评述。","authors":"Hans Beat Bürgi, A. Genoni","doi":"10.1107/s2052520622004164","DOIUrl":null,"url":null,"abstract":"X-ray constrained/restrained wavefunctions (XCWs/XRWs) result from a combination of theory and experiment and are therefore affected by experimental errors and model uncertainties. The present XCW/XRW procedure does not take this into account, thus limiting the meaning and significance of the obtained wavefunctions.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"24 1","pages":"298-304"},"PeriodicalIF":0.0000,"publicationDate":"2022-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Remarks on X-ray constrained/restrained wavefunction fitting.\",\"authors\":\"Hans Beat Bürgi, A. Genoni\",\"doi\":\"10.1107/s2052520622004164\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"X-ray constrained/restrained wavefunctions (XCWs/XRWs) result from a combination of theory and experiment and are therefore affected by experimental errors and model uncertainties. The present XCW/XRW procedure does not take this into account, thus limiting the meaning and significance of the obtained wavefunctions.\",\"PeriodicalId\":7080,\"journal\":{\"name\":\"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials\",\"volume\":\"24 1\",\"pages\":\"298-304\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-05-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1107/s2052520622004164\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/s2052520622004164","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Remarks on X-ray constrained/restrained wavefunction fitting.
X-ray constrained/restrained wavefunctions (XCWs/XRWs) result from a combination of theory and experiment and are therefore affected by experimental errors and model uncertainties. The present XCW/XRW procedure does not take this into account, thus limiting the meaning and significance of the obtained wavefunctions.
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