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

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

45.2K
VSEPR Theory for Determination of Electron Pair Geometries
45.2K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

48.2K
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,...
48.2K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

30.6K
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...
30.6K
Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

3.8K
Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
3.8K
X-ray Crystallography02:18

X-ray Crystallography

25.7K
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...
25.7K
Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

4.8K
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...
4.8K

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

Crystal Composition Transformer: Self-Learning Neural Language Model for Generative and Tinkering Design of Materials.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2024
Same author

Generative Design of Inorganic Compounds Using Deep Diffusion Language Models.

The journal of physical chemistry. A·2024
Same author

Physics-Guided Dual Self-Supervised Learning for Structure-Based Material Property Prediction.

The journal of physical chemistry letters·2024
Same author

Composition Based Oxidation State Prediction of Materials Using Deep Learning Language Models.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2023
Same author

Deep Learning-Based Prediction of Contact Maps and Crystal Structures of Inorganic Materials.

ACS omega·2023
Same author

Global Mapping of Structures and Properties of Crystal Materials.

Journal of chemical information and modeling·2023
Same journal

Deep Learning Network-Tailored Microenvironment Matching of 4D Bioprinting Bioactive Scaffolds for Bone Regeneration.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026
Same journal

Autonomous High-Throughput Characterization of Liquid-Liquid Phase Behavior.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026
Same journal

Laser Preset of MnO<sub>x</sub> Layer on High-Entropy Alloy Surface for Ampere-Level Ultra-Stable OER Performance.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026
Same journal

PDGFRα<sup>+</sup>/Integrin α2<sup>+</sup> Fibroblasts Orchestrate Tumor Budding in Oral Squamous Cell Carcinoma via Mechano-Metabolic Symbiosis: E-Cadherin/Integrin α2β1 Adhesion and Mitochondrial Transfer.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026
Same journal

Synergistic Ni Single Atoms/Nanoparticles on CeO<sub>2</sub> for High-Performance and Durable SOFC Hydrogen Electrodes.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026
Same journal

A Review of Failure Modes and Safety Strategies of Lithium-Ion Batteries from Materials to Systems.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026
查看所有相关文章

相关实验视频

Updated: Jan 16, 2026

Microcrystallography of Protein Crystals and In Cellulo Diffraction
09:35

Microcrystallography of Protein Crystals and In Cellulo Diffraction

Published on: July 21, 2017

9.5K

多态晶体结构预测与自适应空间组多样性控制.

Sadman Sadeed Omee1, Lai Wei1, Sourin Dey1

  • 1Department of Computer Science and Engineering, University of South Carolina, Columbia, SC, 29201, USA.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)
|September 26, 2025
PubMed
概括
此摘要是机器生成的。

一个新的算法ParetoCSP2,增强了对无机材料的晶体结构预测 (CSP). 它准确地识别了材料的多态性,加速了具有所需性质的新材料的发现.

关键词:
巴雷托优化的优化.晶体多态的多态化晶体结构预测和预测多目标遗传算法多目标遗传算法神经网络的潜力 神经网络的潜力空间群的多样性空间群的多样性.

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

7.3K
Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening
14:04

Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening

Published on: January 16, 2021

5.0K

相关实验视频

Last Updated: Jan 16, 2026

Microcrystallography of Protein Crystals and In Cellulo Diffraction
09:35

Microcrystallography of Protein Crystals and In Cellulo Diffraction

Published on: July 21, 2017

9.5K
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

7.3K
Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening
14:04

Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening

Published on: January 16, 2021

5.0K

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
  • 晶体学 晶体学是指结晶学.

背景情况:

  • 晶体材料表现出多态性,不同的结构 (多态性) 决定独特的物理性质.
  • 通过计算预测这些多形态对于材料发现和理解稳定性至关重要,但目前对无机材料的算法是有限的.
  • 现有的晶体结构预测 (CSP) 方法经常与无机多态物相斗争,需要改进预测能力.

研究的目的:

  • 介绍ParetoCSP2,一种新的多目标遗传算法,旨在增强无机材料的多态晶体结构预测 (CSP).
  • 通过提高材料结构预测的准确性,融合速度和多样性来解决当前CSP算法的局限性.
  • 提供一种计算工具,有助于理解材料稳定性,并指导发现具有特定性质的新材料.

主要方法:

  • 开发了ParetoCSP2,一个多目标的遗传算法,结合了自适应空间组多样性控制和年龄适应的帕雷托优化.
  • 利用神经网络的原子间潜力来指导进化过程,并防止特定空间群体的过度代表.
  • 实施了改进的人口初始化策略和代结构放松,以增强收并防止过早收.

主要成果:

  • 帕雷托CSP2在多形态预测方面表现出色,在空间组和结构相似性方面取得了高准确性,对于具有简单多形态的材料.
  • 该算法显著优于基线方法,准确度提高了2.46至8.62倍,常规CSP的关键性能指标提高了44.8至87.04%.
  • 与现有方法相比,ParetoCSP2有效地缓解了过早的融合,并改善了整体的融合速度.

结论:

  • 帕雷托CSP2代表了计算材料科学的重大进展,用于预测无机材料的多态性.
  • 算法的准确性和速度的有效性促进了合理的设计和新材料的发现.
  • 帕雷托CSP2的开源可用性 (https://github.com/usccb.edu/ParetoCSP2) 促进了该领域的进一步研究和开发.