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

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.6K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
1.6K
Equation of Rotational Dynamics01:08

Equation of Rotational Dynamics

8.8K
Angular variables are introduced in rotational dynamics. Comparing the definitions of angular variables with the definitions of linear kinematic variables, it is seen that there is a mapping of the linear variables to the rotational ones. Linear displacement, velocity, and acceleration have their equivalents in rotational motion, which are angular displacement, angular velocity, and angular acceleration. Similar to the rotational variables, a mapping exists from Newton's second law of motion...
8.8K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

33.7K
sp3d and sp3d 2 Hybridization
33.7K
Second Derivatives and Laplace Operator01:22

Second Derivatives and Laplace Operator

1.5K
The first order operators using the del operator include the gradient, divergence and curl. Certain combinations of first order operators on a scalar or vector function yield second order expressions. Second-order expressions play a very important role in mathematics and physics. Some second order expressions include the divergence and curl of a gradient function, the divergence and curl of a curl function, and the gradient of a divergence function.
Consider a scalar function. The curl of its...
1.5K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

48.9K
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...
48.9K
Linear Approximation in Time Domain01:21

Linear Approximation in Time Domain

124
Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
124

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

Adaptive Vibrational Coordinates <i>via</i> Symmetry-Aware Normalizing Flows.

Journal of chemical theory and computation·2026
Same author

The Elusive Bound OH-Stretching First Overtone of Water Dimer.

The journal of physical chemistry. A·2026
Same author

Enhancement of nuclear spin transitions as a resonance effect of isotope substitution.

The Journal of chemical physics·2025
Same author

Transferability and interpretability of vibrational normalizing-flow coordinates.

The Journal of chemical physics·2025
Same author

Computing Excited States of Molecules Using Normalizing Flows.

Journal of chemical theory and computation·2025
Same author

Room Temperature Gas-Phase Detection and Formation Gibbs Energy of the Water Dimethyl Ether Bimolecular Complex.

The journal of physical chemistry. A·2025
Same journal

Metastable excited states of iodide-alkyl halide cluster anions: Insights from photodetachment spectroscopy and non-Hermitian quantum chemistry.

The Journal of chemical physics·2026
Same journal

Pressure-induced thermal expansion anomalies in dhcp iron hydride associated with magnetoelastic coupling.

The Journal of chemical physics·2026
Same journal

Seniority eigenstate configuration interaction.

The Journal of chemical physics·2026
Same journal

A data-driven modeling study on the accurate identification of Doppler-free saturated absorption spectra in diatomic tellurium (130Te2).

The Journal of chemical physics·2026
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
查看所有相关文章

相关实验视频

Updated: Sep 11, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K

泰勒模式自动区分,用于构建分子振动哈密尔顿运算符.

Andrey Yachmenev1, Emil Vogt1, Álvaro Fernández Corral1

  • 1Center for Free-Electron Laser Science CFEL, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.

The Journal of chemical physics
|August 19, 2025
PubMed
概括
此摘要是机器生成的。

本研究介绍了一种使用JAX的自动化框架,用于分子旋振运算符的高阶泰勒扩展. 这使得各种分子系统和条件的计算效率高.

更多相关视频

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
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.7K

相关实验视频

Last Updated: Sep 11, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K
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
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.7K

科学领域:

  • 量子化学 是一个量子化学.
  • 计算光谱学是一种计算光谱学.
  • 分子物理学 分子物理学

背景情况:

  • 对分子振动和旋转的准确表示对于理解分子性质至关重要.
  • 构建光振动运算符可能是复杂的,计算密集的.
  • 现有的方法可能对任意的分子系统或协调选择缺乏灵活性.

研究的目的:

  • 开发一个自动化和高效的框架,用于生成Taylor系列扩展的旋振运算符.
  • 为了使任意分子的动能和潜在能运算符能够表示.
  • 为了方便计算效率高的对矩阵元素的评估,在波动计算中.

主要方法:

  • 使用自动区分与JAX库用于高阶泰勒扩展.
  • 对任意分子,内部坐标系统和分子框架嵌入的框架的实施.
  • 在产品和形式中表达运算符,用于高效的矩阵元素评估.

主要成果:

  • 成功开发了一种用于构建高阶泰勒序列扩展的自动化框架.
  • 该框架处理任意的分子,内部坐标和嵌入条件.
  • 产品和表格确保对矩阵元素的计算效率高的评估.

结论:

  • 开发的框架提供了一种高效和准确的方法来产生旋振运算机.
  • 这种工具可以显著简化反振光谱学和动态学中的计算.
  • 开源实现促进了更广泛的采用和进一步开发.