在毕尔巴晶体服务器上,具有次周期组最大子组的完整在线数据库
Gemma de la Flor1, Hans Wondratschek2, Mois I Aroyo3
1Karlsruhe Institute of Technology, Institute of Applied Geosciences, Karlsruhe, Germany.
概括
毕尔巴的结晶学服务器
科学领域:
- 晶体学 晶体学是指结晶学.
- 数学化学 数学化学
- 固态物理 固态物理
背景情况:
- 亚周期组对于描述具有部分对称性的晶体结构至关重要.
- 在结晶学中,最大子组对于理解组-子组关系至关重要.
- 在线数据库促进了对晶体学数据的访问.
研究的目的:
- 介绍MAXSUB程序及其对子周期组最大子组的数据库.
- 提供关于最大非同型和同型子组的全面数据.
- 将这些发现与现有文献进行比较,并突出差异.
主要方法:
- 在Bilbao晶体服务器上使用MAXSUB程序.
- 编制和列出最大非同型和同型子组,直到索引9.
- 交叉引用并将生成的数据与Litvin (2013) 的数据进行比较.
主要成果:
- 该 MAXSUB 程序提供在线访问一个完整的数据库的最大子集团的次周期组.
- 提供了最大非同型和同型子组的详细列表.
- 当将MAXSUB数据与Litvin的磁性组表进行比较时,发现了几个差异.
结论:
- MAXSUB数据库为晶体学研究提供了有价值和可访问的资源.
- 发现的差异要求对磁群表进行进一步的调查.
- 这项工作有助于结晶学数据库的准确性和完整性.
相关概念视频
Crystal Field Theory - Octahedral Complexes
25.8K
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...
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...
25.8K
Globular and Fibrous Proteins
43.0K
Many proteins can be classified into two distinct subtypes - globular or fibrous. These two types differ in their shapes and solubilities.
Globular proteins are also known as spheroproteins and typically are approximately round in shape. They contain a mix of amino acid types and contain differing sequences in their primary structures. Globular proteins have many different functions, such as enzymes, cellular messengers, and molecular transporters. These roles often require the proteins to be...
Globular proteins are also known as spheroproteins and typically are approximately round in shape. They contain a mix of amino acid types and contain differing sequences in their primary structures. Globular proteins have many different functions, such as enzymes, cellular messengers, and molecular transporters. These roles often require the proteins to be...
43.0K
Gene Families
8.7K
Gene families consist of groups of genes proposed to have originated from a common ancestor. Typically these arise through events in which a gene or genes are mistakenly duplicated during cell division. Unlike their parent genes (which are subject to selection pressure to maintain function), these gene copies do not need to preserve their sequences and may evolve at a relatively faster rate.
Occasionally these regions can be adapted to take on new roles within the organism, becoming novel genes...
Occasionally these regions can be adapted to take on new roles within the organism, becoming novel genes...
8.7K
Protein Families
15.2K
Protein families are groups of homologous proteins; that is, they have similarities in amino acid sequences and three-dimensional structures. Protein families usually occur because of gene duplication, where an additional copy of a gene is inserted into the genome of an organism. Mutations that change the amino acids but still allow the protein to be properly synthesized, will lead to new protein family members. If these new proteins contain similar amino acids in key...
15.2K
Crystal Field Theory - Tetrahedral and Square Planar Complexes
40.9K
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...
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...
40.9K
Functional Groups
77.1K
Functional groups are a group of atoms with characteristic properties, which when linked to the carbon skeleton of a molecule, alter the properties of that molecule. For example, the presence of certain functional groups on a molecule will make them hydrophilic, whereas others will make them hydrophobic. These functional groups are an indispensable part of organic chemistry and important components of biological molecules, such as carbohydrates, proteins, lipids, and nucleic acids. Each...
77.1K


