Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

41.6K
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,...
41.6K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.2K
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...
26.2K
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

4.3K
The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so...
4.3K
Metallic Solids02:37

Metallic Solids

18.3K
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....
18.3K
Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

1.7K
Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
1.7K
Bewley Lattice Diagram01:12

Bewley Lattice Diagram

549
The Bewley lattice diagram, developed by L. V. Bewley, effectively organizes the reflections occurring during transmission-line transients. It visually represents how voltage waves propagate and reflect within a transmission line, making it easier to understand the complex interactions that occur.
549

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Design and Control of a 1-DOF MRI Compatible Pneumatically Actuated Robot with Long Transmission Lines.

IEEE/ASME transactions on mechatronics : a joint publication of the IEEE Industrial Electronics Society and the ASME Dynamic Systems and Control Division·2011
Same author

Effect of oxidized low-density lipoprotein concentration polarization on human smooth muscle cells' proliferation, cycle, apoptosis and oxidized low-density lipoprotein uptake.

Journal of the Royal Society, Interface·2011
Same author

Acrolein hydrogenation on Pt(211) and Au(211) surfaces: a density functional theory study.

Physical chemistry chemical physics : PCCP·2011
Same author

Anhydrous proton-conducting membrane based on poly-2-vinylpyridinium dihydrogenphosphate for electrochemical applications.

The journal of physical chemistry. B·2011
Same author

Pharmacophore identification, virtual screening and biological evaluation of prenylated flavonoids derivatives as PKB/Akt1 inhibitors.

European journal of medicinal chemistry·2011
Same author

Metabolomic study of insomnia and intervention effects of Suanzaoren decoction using ultra-performance liquid-chromatography/electrospray-ionization synapt high-definition mass spectrometry.

Journal of pharmaceutical and biomedical analysis·2011

相关实验视频

Updated: Jun 8, 2025

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.2K

PerCNet:对晶体图的定期完整表示.

Jiao Huang1, Qianli Xing2, Jinglong Ji1

  • 1Key Laboratory of Symbolic Computation and Knowledge Engineering of Ministry of Education, Jilin University, Changchun, Jilin, 130012, China; College of Artificial Intelligence, Jilin University, Changchun, Jilin, 130012, China.

Neural networks : the official journal of the International Neural Network Society
|November 8, 2024
PubMed
概括

本研究引入了一种新的晶体图形表示,结合二面角来捕获全球信息并确保独特的材料识别. 这种方法提高了晶体属性预测的准确性.

关键词:
人工智能的人工智能是人工智能.水晶图表表示的表现.预测晶体属性的预测图表神经网络的神经网络机器学习是机器学习.

更多相关视频

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
07:11

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

Published on: March 22, 2019

6.8K
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

8.1K

相关实验视频

Last Updated: Jun 8, 2025

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.2K
Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
07:11

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

Published on: March 22, 2019

6.8K
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

8.1K

科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学的计算化学
  • 数据科学数据科学数据科学

背景情况:

  • 晶体通常以图形表示,但现有的方法主要捕获局部原子信息 (键距离,角度).
  • 这种对局部特征的关注导致了非独特的表示,其中不同的晶体映射到相同的图形结构.
  • 捕获本地和全球晶体信息对于准确的材料属性预测至关重要.

研究的目的:

  • 通过整合全球特征来开发一种独特的,一对一的晶体材料图表表示.
  • 基于这种增强的表示,提出一个新的计算框架来预测材料属性.
  • 解决现有的水晶图表达的局限性,因为信息丢失.

主要方法:

  • 提出了一个周期性完整的图表表示,包括二面角来捕获全球结构信息.
  • 开发了一个基于新表示的无限扩展晶体材料的计算算法.
  • 介绍了PerCNet,一个具有专门信息传递机制的神经网络,用于材料属性预测.

主要成果:

  • 拟议的表示理论上确保了晶体结构及其图形模型之间的一对一映射.
  • 在两个大规模的材料基准数据集上,PerCNet实现了最先进的性能,超过了基线方法.
  • 拟议的方法显著降低了平均绝对误差 (MAE).

结论:

  • 新型图形表示有效地捕获了本地和全球晶体信息,解决了许多对一个映射问题.
  • 与现有的方法相比,PerCNet在预测晶体材料特性方面表现出更高的准确性.
  • 这项工作为材料科学研究提供了一种强大而独特的基于图形的建模方法.