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

44.9K
VSEPR Theory for Determination of Electron Pair Geometries
44.9K
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

284
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
284
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

18.1K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
18.1K
Molecular Models02:00

Molecular Models

43.5K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
43.5K
Molecular Shapes01:18

Molecular Shapes

61.3K
Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
Two regions of electron density in a diatomic...
61.3K
VSEPR Theory02:37

VSEPR Theory

14.0K
Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
14.0K

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

Double Asymptotic Expansion of Three-Center Electron Repulsion Integrals 2nd Derivatives.

Journal of chemical theory and computation·2026
Same author

Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following.

Journal of chemical information and modeling·2025
Same author

Metal Dimers-Doped h-BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study.

Journal of computational chemistry·2025
Same author

Theoretical study of PdNi and PdCu clusters embedded on graphene modified by monovacancy and nitrogen doping.

Journal of computational chemistry·2024
Same author

Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce<sub>4-x</sub>Ni<sub>x</sub>O<sub>8-</sub> <sub>x</sub> (x = 1, 2, 3).

Journal of computational chemistry·2024
Same author

Pd<sub>8</sub> Cluster: Too Small to Melt? A BOMD Study.

The journal of physical chemistry. A·2024

相关实验视频

Updated: Jan 14, 2026

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
05:57

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

829

对分子结构的全球优化方法的审查:算法,应用和视角.

Jorge Alberto Sanchez Alvarez1, Patrizia Calaminici1

  • 1Chemistry Department, CINVESTAV, Mexico City, Mexico.

Journal of computational chemistry
|October 20, 2025
PubMed
概括

全球优化技术对于预测化学结构,如结构和晶体多态性至关重要. 本综述详细介绍了随机和决定性方法,它们的应用,以及计算化学的未来方向.

科学领域:

  • 计算化学的计算化学
  • 化学物理 化学物理

背景情况:

  • 预测化学结构对于理解分子行为至关重要.
  • 全球优化方法提供了一种系统的方法来探索潜在的结构.

研究的目的:

  • 为化学结构预测提供全球优化技术的全面审查.
  • 讨论这个领域的历史发展,当前的方法和未来的趋势.

主要方法:

  • 将全球优化方法分为随机和决定性方法的分类.
  • 对算法框架,软件工具和应用程序的概述.
  • 检查分子构造,晶体多态和反应通路的技术.

主要成果:

  • 详细解释两个步骤的过程:全球搜索,然后进行本地改进.
  • 讨论代表性应用,包括符合性采样和表面吸附.
  • 关于全球优化算法的演变的历史视角.

结论:

  • 量子方法的整合和混合算法的开发是未来的关键方向.
  • 量子计算有可能解决复杂的化学预测问题.
  • 全球优化的持续进步对于化学科学的进步至关重要.
关键词:
用于探索潜在能量表面的算法.确定性的方法 确定性的方法.全球优化方法全球优化方法分子结构分子结构的分子结构.随机方法 随机方法 随机方法

更多相关视频

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

3.0K
Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.6K

相关实验视频

Last Updated: Jan 14, 2026

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
05:57

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

829
Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

3.0K
Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.6K