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相关概念视频

Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

9.7K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
9.7K
Ionic Crystal Structures02:42

Ionic Crystal Structures

14.5K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.5K
Structures of Solids02:22

Structures of Solids

14.3K
Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
14.3K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.9K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.9K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

43.2K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
43.2K
Metallic Solids02:37

Metallic Solids

18.5K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
18.5K

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相关实验视频

Updated: Jul 26, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

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对具有多个组成部分的晶体进行高效的结构因子建模.

Pavel V Afonine1, Paul D Adams1, Alexandre G Urzhumtsev2

  • 1Molecular Biophysics and Integrated Bioimaging Department, Lawrence Berkeley National Laboratory, One Cyclotron Road, Berkeley, California 94720, USA.

Acta crystallographica. Section A, Foundations and advances
|June 20, 2023
PubMed
概括
此摘要是机器生成的。

本研究提出了一种高效的计算解决方案,用于建模晶体学中复杂的衍射数据. 新的算法可以通过计算超出简单原子模型的多个组件来更准确地分析宏分子结构.

关键词:
大量的溶剂溶剂.密度地图是密度地图.多个组件多个组件多个组件精炼 refinement 精炼 refinement 精炼 refinement 精炼 refinement 精炼 refinement 精炼 refinement 精炼 refinement 精炼 refinement 精炼 refinement 精炼分散的功能分散的功能.结构因素 结构因素

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X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects
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科学领域:

  • 晶体学 晶体学是指结晶学.
  • 结构生物学 结构生物学
  • 计算化学计算化学

背景情况:

  • 晶体学中的衍射强度反映了整个单元细胞的贡献,包括宏分子,溶剂和其他化合物.
  • 当前的原子模型往往无法准确地代表溶剂,脂质带或聚合物循环等无序实体,需要先进的建模方法.

研究的目的:

  • 开发和介绍一种高效的计算解决方案,用于处理晶体数据分析中的多组件结构因子.
  • 解决与结构因子中两个以上组件的建模相关的算法和计算挑战.

主要方法:

  • 在计算晶体学工具箱 (CCTBX) 和Phenix软件中实现新的算法.
  • 开发适用于各种分子类型和大小的通用算法,而不对组件做出具体假设.

主要成果:

  • 已开发出一种有效的解决方案,用于建模结构因子对结构因子的多重贡献.
  • 实施的算法为在晶体学实验中详细建模无序区域提供了通用框架.

结论:

  • 提出的方法为建模晶体数据提供了更准确,更详细的方法,特别是对于有混乱的区域.
  • 开发的算法增强了像Phenix这样的结晶学软件的功能,用于高级结构分析.