Quantum crystallographic charge density of urea
نویسندگان
چکیده
منابع مشابه
Quantum crystallographic charge density of urea
Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experime...
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ژورنال
عنوان ژورنال: IUCrJ
سال: 2016
ISSN: 2052-2525
DOI: 10.1107/s2052252516006242