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

MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.3K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.3K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

31.8K
Overview of Molecular Orbital Theory
31.8K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.0K
Molecular Orbital Energy Diagrams
19.0K
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

34.5K
Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
34.5K
Van der Waals Equation01:10

Van der Waals Equation

4.0K
The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
4.0K
Kinetic Theory of an Ideal Gas01:12

Kinetic Theory of an Ideal Gas

3.5K
A mole is defined as the amount of any substance that contains as many molecules as there are atoms in exactly 12 grams of carbon-12. An Italian scientist Amedeo Avogadro (1776–1856) formed the  hypothesis that equal volumes of gas at equal pressure and temperature contain equal numbers of molecules, independent of the type of gas. Later, the hypothesis was developed to form the SI unit for measuring the amount of any substance.
The number of molecules in one mole is called...
3.5K

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

Ultrafast excited-state proton transfer dynamics using linearized pair-density functional theory.

Chemical science·2026
Same author

Atmospheric Oxidation Kinetics of Monochloramine by Hydroxyl Radical, Carbonyl Oxide, and Sulfur Trioxide Catalyzed by Water.

The journal of physical chemistry. A·2026
Same author

From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes.

Journal of the American Chemical Society·2026
Same author

Reinventing Density Functional Theory with Machine Learning on Integral Features.

Journal of chemical theory and computation·2026
Same author

Mg<sup>2+</sup> Catalyzes Nonenzymatic RNA Primer Extension through a Concerted Outer-Sphere Mechanism.

Journal of the American Chemical Society·2026
Same author

PpF: a density functional fine-tuned for noncovalent interactions of protein and peptide residues.

Chemical science·2026

相关实验视频

Updated: Jun 11, 2025

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

5.6K

半古典的非adiabatic分子动力学使用线性化的对密度函数理论.

Matthew R Hennefarth1, Donald G Truhlar2, Laura Gagliardi3,4

  • 1Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States.

Journal of chemical theory and computation
|October 9, 2024
PubMed
概括
此摘要是机器生成的。

线性对密度函数理论 (L-PDFT) 能够实现准确且负担得起的非adiabatic分子动力学模拟. 这种方法成功地模拟了分子光异构化,显示了光动力学研究的前景.

更多相关视频

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

8.1K
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.4K

相关实验视频

Last Updated: Jun 11, 2025

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

5.6K
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

8.1K
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.4K

科学领域:

  • 计算化学的计算化学
  • 理论化学 理论化学
  • 量子化学 是一个量子化学.

背景情况:

  • 非adiabatic分子动力学对于研究激发状态分子过程至关重要.
  • 准确的潜在能量表面和高效的电子结构方法对于可靠的模拟至关重要.
  • 现有的方法经常面临准确性和计算成本之间的权衡.

研究的目的:

  • 整合线性对密度函数理论 (L-PDFT) 与非adiabatic动态模拟.
  • 评估L-PDFT用于光化学建模的准确性和效率.
  • 使用这种新的方法研究cis-azomethane的光异构化.

主要方法:

  • 将SHARC动态代码与PySCF电子结构包集成.
  • 使用L-PDFT,一种多引用方法,用于计算潜在能量表面.
  • 关于cis-azomethane光异构化反应的直接动态模拟.

主要成果:

  • 在非adiabatic计算中成功实现了L-PDFT.
  • 在没有计算失败的情况下进行了cis-azomethane光异构化的模拟.
  • 使用L-PDFT获得的结果与更昂贵的计算方法 (如扩展多态完整活性空间二阶扰动理论) 得到的结果非常相匹配.

结论:

  • L-PDFT提供了一种计算效率高且准确的方法,用于在激发状态动态中建模潜在能量表面.
  • 该方法有效地捕捉了内部转换过程.
  • L-PDFT显示了在分子光动力学中推进更广泛应用的巨大潜力.