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相关概念视频

X-ray Crystallography02:18

X-ray Crystallography

23.9K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
23.9K
Structures of Solids02:22

Structures of Solids

14.1K
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...
14.1K
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

9.6K
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...
9.6K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.4K
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...
26.4K
Metallic Solids02:37

Metallic Solids

18.4K
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....
18.4K
Ionic Crystal Structures02:42

Ionic Crystal Structures

14.3K
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...
14.3K

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相关实验视频

Updated: Jun 27, 2025

Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening
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Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening

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一个坚实的解决方案,以解决水晶结构表现出混乱的计算挑战.

Peter R Spackman1

  • 1School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth, Western Australia 6845, Australia.

IUCrJ
|May 3, 2024
PubMed
概括
此摘要是机器生成的。

计算方法与无序的晶体结构作斗争. 迪特里希等人. 迪特里希等人. 提出一种统一的方法来应对固体解决方案和近对称性的挑战,改进晶体结构分析.

关键词:
晶体结构的结晶结构.这是一种混乱的混乱,一种混乱的混乱.量子晶体学是一种量子晶体学.结构解决方案结构解决方案

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Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source
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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening

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Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source
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科学领域:

  • 晶体学 晶体学是指结晶学.
  • 材料科学 材料科学 材料科学
  • 计算化学计算化学

背景情况:

  • 无序的晶体结构对传统的计算建模构成了重大挑战.
  • 对具有缺陷或变异的材料进行准确的分析对于科学进步至关重要.

研究的目的:

  • 引入一种统一的计算方法来分析无序的晶体结构.
  • 克服现有处理固体溶液和近对称情况的方法的局限性.

主要方法:

  • 开发一个新的,统一的计算框架.
  • 该方法应用于各种无序晶体系统,包括近对称的固体溶液和材料.

主要成果:

  • 在各种类型的疾病中证明了统一方法的有效性.
  • 在建模复杂的晶体结构中提高了准确性和效率.

结论:

  • 提出的统一方法为无序晶体的计算研究提供了一个强大的解决方案.
  • 这项工作推进了材料科学和晶体学中的计算方法的能力.