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

Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.0K
sp3d and sp3d 2 Hybridization
32.0K
Molecular Models02:00

Molecular Models

38.2K
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.
38.2K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

46.8K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
46.8K
Interfacial Electrochemical Methods: Overview01:06

Interfacial Electrochemical Methods: Overview

233
Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...
233
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.2K
VSEPR Theory for Determination of Electron Pair Geometries
34.2K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.3K

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
21.3K

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

Spin-orbit-resolved strong-field ionization from real-time relativistic dynamics.

The Journal of chemical physics·2026
Same author

Predicting the Thermodynamic Limits of Metal-Organic Framework Metastability.

Journal of the American Chemical Society·2026
Same author

Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space.

Journal of chemical theory and computation·2026
Same author

How to Use Quantum Computers for Biomolecular Free Energies.

Journal of chemical theory and computation·2026
Same author

CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2.

Journal of chemical information and modeling·2026
Same author

Numerically exact configuration interaction at quadrillion-determinant scale.

Nature communications·2025

相关实验视频

Updated: Jun 19, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

cclib 2.0:一个可互操作的计算化学的更新架构.

Eric Berquist1, Amanda Dumi1, Shiv Upadhyay2

  • 1Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

The Journal of chemical physics
|July 25, 2024
PubMed
概括

cclib库通过为各种软件输出提供统一的界面来增强计算化学. 版本2侧重于可扩展性和模块化,以改善数据分析和可定制性.

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

2.6K
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

1.3K

相关实验视频

Last Updated: Jun 19, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K
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

2.6K
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

1.3K

科学领域:

  • 计算化学计算化学
  • 化学信息学 化学信息学

背景情况:

  • 计算化学中的互操作性受到各种软件包和独特的输出格式的阻碍.
  • cclib库 (2006年推出) 的目的是标准化对量子化学课程结果的访问.
  • 早期的cclib开发并没有完全预测未来的计算进步或定制需求.

研究的目的:

  • 介绍cclib版本2,强调可扩展性和模块化.
  • 为满足计算化学研究不断变化的需求.
  • 提高计算化学数据分析的可用性和适应性.

主要方法:

  • 将cclib的中间数据表示形式正式化为基于树的结构.
  • 实现一个新的基于组合器的解析器组织.
  • 解析化学特性作为可扩展对象的引入.

主要成果:

  • cclib版本2提供了增强的可扩展性和模块化性.
  • 一个正式的基于树的数据结构可以改善数据的表示.
  • 解析化学性质的可扩展对象增加了可定制性.

结论:

  • cclib 2为计算化学数据提供了更具适应性和可定制性的解决方案.
  • 新的设计可以更轻松地与新方法和程序集成.
  • 这一进步支持计算化学下游工具的更广泛采用和开发.