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

47.8K
sp3d and sp3d 2 Hybridization
47.8K
Adiabatic Processes for an Ideal Gas01:18

Adiabatic Processes for an Ideal Gas

3.9K
When an ideal gas is compressed adiabatically, that is, without adding heat, work is done on it, and its temperature increases. In an adiabatic expansion, the gas does work, and its temperature drops. Adiabatic compressions actually occur in the cylinders of a car, where the compressions of the gas-air mixture take place so quickly that there is no time for the mixture to exchange heat with its environment. Nevertheless, because work is done on the mixture during the compression, its...
3.9K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

65.4K
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...
65.4K
Van der Waals Equation01:10

Van der Waals Equation

6.2K
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...
6.2K
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

38.7K
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.
38.7K
Atomic Orbitals02:44

Atomic Orbitals

42.9K
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
42.9K

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

Markov State Models for Tracking Reaction Dynamics on Catalytic Nanoparticles.

Journal of chemical theory and computation·2026
Same author

Diabatic States of Charge Transfer with Constrained Charge Equilibration.

Journal of chemical theory and computation·2025
Same author

Efficient Implementation of the Random Phase Approximation with Domain-Based Local Pair Natural Orbitals.

Journal of chemical theory and computation·2025
Same author

Ab initio quantum many-body description of superconducting trends in the cuprates.

Nature communications·2025
Same author

Simulating anharmonic vibrational polaritons beyond the long wavelength approximation.

The Journal of chemical physics·2025
Same author

Plasmon-Exciton Strong Coupling in Single-Molecule Junction Electroluminescence.

Journal of the American Chemical Society·2024
Same journal

Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.

Journal of chemical theory and computation·2026
Same journal

Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems".

Journal of chemical theory and computation·2026
Same journal

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy.

Journal of chemical theory and computation·2026
Same journal

Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction.

Journal of chemical theory and computation·2026
Same journal

After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective.

Journal of chemical theory and computation·2026
Same journal

Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.

Journal of chemical theory and computation·2026
查看所有相关文章

相关实验视频

Updated: Jan 13, 2026

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

8.7K

通过基于轨道的矩阵插值来进行尺寸一致的亚底离子连接函数.

Kyle Bystrom1, Timothy C Berkelbach1,2

  • 1Initiative for Computational Catalysis, Flatiron Institute, New York, New York 10010, United States.

Journal of chemical theory and computation
|January 8, 2026
PubMed
概括
此摘要是机器生成的。

我们开发了一种新方法,叫做基于轨道的尺寸一致矩阵插值 (OSMI) 用于密度函数理论 (DFT). OSMI准确地预测了分子特性和电子相关能量,为复杂的化学系统提供了一个有前途的框架.

更多相关视频

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

13.3K
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

8.9K

相关实验视频

Last Updated: Jan 13, 2026

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

8.7K
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

13.3K
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

8.9K

科学领域:

  • 计算化学计算化学
  • 量子化学 是一个量子化学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 密度函数理论 (DFT) 是电子结构计算的强大工具.
  • 在DFT中,开发准确且大小一致的相关函数仍然是一个挑战.
  • 现有的方法在各种化学系统的自我相互作用错误和准确性方面扎.

研究的目的:

  • 介绍一种新的,大小一致的,轨道不变的形式主义,用于构建相关函数.
  • 开发一种方法,克服了以前的电连接功能的局限性.
  • 提高分子系统和均电子气体的DFT计算的准确性和可靠性.

主要方法:

  • 在被占用的轨道空间中构建相关性能量矩阵,以获得弱和强相关性极限.
  • 实施基于轨道的尺寸一致矩阵插值 (OSMI) 方法.
  • 设计一个非实证的电连接和一个参数的强相互作用极限函数.

主要成果:

  • 在各种密度上,OSMI准确地重现了均电子气体的相关能量.
  • 在GMTKN55热化学数据库中,OSMI的准确性高于MP2和非实证密度函数.
  • 对于反应屏障高度,OSMI 实现了优异的预测,平均误差低于 2 kcal mol-1.1.
  • 在债券离散曲线中,OSMI 改善了分数旋转和负荷误差之间的权衡.

结论:

  • 对于精确的电子结构计算,OSMI提供了一个强大的框架.
  • 该方法成功地解决了尺寸一致性和自我交互错误.
  • OSMI显示出研究复杂的异质化学系统的潜力.