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Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction

机译：色散校正DFT方法的各向异性位移参数及其与温度相关的X射线衍射的实验验证

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George, Janine; Wang, Ai; Deringer, Volker Ludwig; Wang, Ruimin; Dronskowski, Richard; Englert, Ullrich;
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年度 2015
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1. Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction [J] . George Janine, Wang Ai, Deringer Volker L., CrystEngComm . 2015,第38期

机译：色散校正DFT方法的各向异性位移参数及其与温度相关的X射线衍射的实验验证
2. X-ray powder diffraction, solid-state NMR and dispersion-corrected DFT calculations to investigate the solid-state structure of 2-ammonio-5-chloro-4-methylbenzenesulfonate [J] . Sandor L. BekO, Silke D. Thorns, Jurgen Bruning, Zeitschrift fur Kristallographie: International Journal for Structural, Physical, and Chemical Aspects of Crystalline Materials . 2010,第9期

机译：X射线粉末衍射，固态NMR和色散校正DFT计算，以研究2-铵-5-氯-4-甲基苯磺酸盐的固态结构
3. Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D) [J] . Jacco van de Streek, Marcus A. Neumann Acta Crystallographica, Section B. Structural Science . 2014,第6期

机译：利用色散校正密度泛函理论（DFT-D）从粉末衍射数据验证分子晶体结构
4. Accurate modeling of molecular crystal through dispersion-corrected density functional theory (DFT-D) method [C] . Bohdan Schatschneider, Jian-jie Liang Soft matter, biological materials and biomedical materials - synthesis, characterization and applications . 2010

机译：通过色散校正密度泛函理论（DFT-D）方法对分子晶体进行精确建模
5. X-ray diffraction-based electronic structure calculations and experimental x-ray analysis for medical and materials applications. [D] . Mahato, Dip Narayan. 2009

机译：基于X射线衍射的电子结构计算和用于医学和材料应用的实验X射线分析。
6. Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D) [O] . Jacco van de Streek, Marcus A. Neumann -1

机译：利用色散校正密度泛函理论（DFT-D）从粉末衍射数据验证分子晶体结构
7. Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses [O] . Seungyeol Lee, Huifang Xu, Hongwu Xu, 2021

机译：Moganite的晶体结构及其通过同步X射线衍射和X射线/中子对分布函数分析确定的各向异性原子位移参数

Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction

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