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

Valence Bond Theory02:42

Valence Bond Theory

8.6K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.6K

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

Hydrogen Atom Ratio-Based Docking Evolution Algorithm for the Generation of Molecular Structures.

The journal of physical chemistry. A·2026
Same author

Predicting Composition Evolution for a Sulfuric Acid-Dimethylamine System from Monomer to Nanoparticle Using Machine Learning.

The journal of physical chemistry. A·2024
Same author

Structural Evolution Study of Titanium-Vanadium-Niobium Nanoparticles from Single to Multicomponent Systems.

ACS omega·2024
Same author

Growth mechanism prediction for nanoparticles <i>via</i> structure matching polymerization.

Physical chemistry chemical physics : PCCP·2023
Same author

Ion formation mechanism of cortisone molecules and clusters in charged nanodroplets.

Physical chemistry chemical physics : PCCP·2022
Same author

Experiment-theory hybrid method for studying the formation mechanism of atmospheric new particle formation.

Physical chemistry chemical physics : PCCP·2022
Same journal

Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.

Journal of chemical theory and computation·2026
Same journal

Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems".

Journal of chemical theory and computation·2026
Same journal

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy.

Journal of chemical theory and computation·2026
Same journal

Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction.

Journal of chemical theory and computation·2026
Same journal

After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective.

Journal of chemical theory and computation·2026
Same journal

Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.

Journal of chemical theory and computation·2026
查看所有相关文章

相关实验视频

Updated: Jul 10, 2025

Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles
07:47

Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles

Published on: November 27, 2015

10.9K

对于等原子-纳米粒子研究的新多元件优化方案.

Yan Jiang1, Yi-Rong Liu2

  • 1School of Vanadium and Titanium, Panzhihua University, Panzhihua, Sichuan 61700, China.

Journal of chemical theory and computation
|November 20, 2023
PubMed
概括
此摘要是机器生成的。

一种新的方法,即MRS-Swap搜索,可以预测多元件合金结构. 均原子的-团保持与纯元素相似的结构,表明材料设计的可预测的合金特性.

更多相关视频

A Workflow for Lipid Nanoparticle LNP Formulation Optimization using Designed Mixture-Process Experiments and Self-Validated Ensemble Models SVEM
13:54

A Workflow for Lipid Nanoparticle LNP Formulation Optimization using Designed Mixture-Process Experiments and Self-Validated Ensemble Models SVEM

Published on: August 18, 2023

4.6K
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
11:10

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

12.0K

相关实验视频

Last Updated: Jul 10, 2025

Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles
07:47

Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles

Published on: November 27, 2015

10.9K
A Workflow for Lipid Nanoparticle LNP Formulation Optimization using Designed Mixture-Process Experiments and Self-Validated Ensemble Models SVEM
13:54

A Workflow for Lipid Nanoparticle LNP Formulation Optimization using Designed Mixture-Process Experiments and Self-Validated Ensemble Models SVEM

Published on: August 18, 2023

4.6K
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
11:10

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

12.0K

科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学计算化学
  • 合金设计设计 合金设计

背景情况:

  • 预测多元组件集群的稳定结构对于合金开发至关重要.
  • 了解结构属性关系指导了先进材料的设计.

研究的目的:

  • 介绍MRS-Swap搜索,这是一个用于多组件结构预测的新方法.
  • 研究,和混合-集群的结构行为.
  • 建立瓦纳-合金的结构-活性关系.

主要方法:

  • 开发并应用了MRS-Swap搜索算法.
  • 在不同大小的Ti,V和TiV集群上进行结构分析.
  • 与已知的合金特性和实验数据 (X射线衍射) 相关的预测结构.

主要成果:

  • 发现了Ti20星团的高对称性基态结构.
  • 发现同原子TiV星团表现出与纯Ti和V星团相似的结构.
  • 预测的收益率强度顺序是: σ(Ti) > σ(TiV) > σ(V).
  • 在V2Nb,TiVNb和Ti2Nb合金中观察到一致的BCC结构.

结论:

  • 在预测多元合金结构方面,MRS-Swap搜索是有效的.
  • 同原子的TiV集群在尺寸上保持结构相似性.
  • 这些发现支持-合金中可预测的结构-性质关系,有助于未来的合金设计.