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

Molecular Models02:00

Molecular Models

40.4K
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.
40.4K
Van der Waals Interactions01:24

Van der Waals Interactions

66.6K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
66.6K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

45.1K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
45.1K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

1.8K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
1.8K
Quantitative Aspects of Drug-Receptor Interaction01:30

Quantitative Aspects of Drug-Receptor Interaction

1.2K
The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower...
1.2K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.1K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.1K

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

From SMILES Codes for Reactants and Products to Transition States With VeloxChem.

Journal of computational chemistry·2026
Same author

Alkali Cations Promote CO<sub>2</sub> Electroreduction on Cu(100) Surfaces under Acidic Conditions by Suppressing Surface Hydrogen Passivation: A Multiscale Modeling Perspective.

Journal of the American Chemical Society·2026
Same author

Perspective of Fermi's golden rule and its generalizations in chemical physics.

The Journal of chemical physics·2026
Same author

Analytic gradients and geometry optimization for orbital-optimized pair coupled cluster doubles.

The Journal of chemical physics·2026
Same author

Minimization of Disorder as a Key Design Principle for Natural Sizes of Light Harvesting 2 Complexes.

The journal of physical chemistry letters·2026
Same author

Inversed Cation Size Effects on Methanol Formations From CO<sub>2</sub> Electroreduction by Immobilized Cobalt Phthalocyanine.

Angewandte Chemie (International ed. in English)·2026

相关实验视频

Updated: Sep 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K

VeloxChem 量子-经典互操作性用于复杂分子系统的建模.

Juan Angel de Gracia Triviño1, Iulia Emilia Brumboiu2, David Carrasco-Busturia3

  • 1PDC Center for High Performance Computing, School of Electrical Engineering and Computer Science, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.

The journal of physical chemistry. A
|August 4, 2025
PubMed
概括

VeloxChem是一个用于计算化学工作流程的Python程序,可以从量子力学到混合方法开发复杂的系统. 它促进了诸如力场构造和反应路径分析之类的自动化任务.

更多相关视频

Modeling an Enzyme Active Site using Molecular Visualization Freeware
14:37

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

10.1K
Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
05:00

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Published on: August 9, 2024

1.4K

相关实验视频

Last Updated: Sep 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K
Modeling an Enzyme Active Site using Molecular Visualization Freeware
14:37

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

10.1K
Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
05:00

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Published on: August 9, 2024

1.4K

科学领域:

  • 计算化学计算化学
  • 软件工程 软件工程 软件工程
  • 量子化学 是一个量子化学.

背景情况:

  • 现代计算化学需要适用于各种应用的多功能软件.
  • 将量子力学的第一原则与经典方法相结合是一个重大挑战.

研究的目的:

  • 介绍VeloxChem,这是一个基于Python的程序,用于开发自动计算化学工作流.
  • 展示其在处理复杂系统和混合量子-经典方法方面的能力.

主要方法:

  • 在Python中使用面向对象和并行编程实践.
  • 实现金属有机框架,力场构造和符合性搜索的方法.
  • 应用经验价值键方法对反应路径自由能量配置文件.

主要成果:

  • VeloxChem支持从量子化学到半经验主义的一系列方法.
  • 在系统解决和免费能源计算方面表现出能力.
  • 交互式绘图和3D可视化通过木星笔记本集成.

结论:

  • VeloxChem为高级计算化学任务提供了一个灵活的平台.
  • 它的设计有助于开发半自动化工作流程.
  • 该软件通过集成的可视化工具来增强用户交互.