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

Reduced Mass Coordinates: Isolated Two-body Problem01:12

Reduced Mass Coordinates: Isolated Two-body Problem

1.2K
In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
1.2K
The Small x Assumption02:20

The Small x Assumption

45.8K
If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration.  This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...
45.8K
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation01:24

One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation

340
This lesson introduces two critical methods in pharmacokinetics, the Wagner-Nelson and Loo-Riegelman methods, used for estimating the absorption rate constant (ka) for drugs administered via non-intravenous routes. The Wagner-Nelson method relates ka to the plasma concentration derived from the slope of a semilog percent unabsorbed time plot. However, it is limited to drugs with one-compartment kinetics and can be impacted by factors like gastrointestinal motility or enzymatic degradation.
On...
340
Accelerating Fluids01:17

Accelerating Fluids

994
When a fluid is in constant acceleration, the pressure and buoyant force equations are modified. Suppose a beaker is placed in an elevator accelerating upward with a constant acceleration, a. In the beaker, assume there is a thin cylinder of height h with an infinitesimal cross-sectional area, ΔS.
The motion of the liquid within this infinitesimal cylinder is considered to obtain the pressure difference. Three vertical forces act on this liquid:
994
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.2K
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...
1.2K
Van der Waals Equation01:10

Van der Waals Equation

3.9K
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...
3.9K

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

Deaminative Fluorination of Sulfonamides via Aminocyclopropenium Activation.

Organic letters·2026
Same author

Amine-to-Halogen Exchange Enables an Amine-Acid Etherification.

JACS Au·2026
Same author

Nickel-Catalyzed Cross-Dehydrogenative Allylation of Aldehydes.

Journal of the American Chemical Society·2026
Same author

Direct Acylation of Alkyl and Aryl Bromides via Nickel-Catalyzed Aldehyde C-H Functionalization.

The Journal of organic chemistry·2026
Same author

Hartree-Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes.

The Journal of chemical physics·2026
Same author

Numerical Integration of Slater Basis Functions Over Prolate Spheroidal Grids.

Journal of computational chemistry·2026
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: May 28, 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

8.1K

使用减少密度矩阵加速逆Kohn-Sham计算.

Bikash Kanungo1, Soumi Tribedi2, Paul M Zimmerman2

  • 1Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA.

The Journal of chemical physics
|February 14, 2025
PubMed
概括
此摘要是机器生成的。

这项研究结合了Ryabinkin-Kohut-Staroverov (RKS) 和Kanungo-Zimmerman-Gavini (KZG) 方法,以进行高效和准确的交换相关性 (XC) 潜在计算. 使用RKS作为KZG的初始猜测可以显著加快计算速度,同时保持高精度.

更多相关视频

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

8.3K
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

12.7K

相关实验视频

Last Updated: May 28, 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

8.1K
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

8.3K
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

12.7K

科学领域:

  • 量子化学 是一个量子化学.
  • 计算物理 计算物理
  • 材料科学 材料科学 材料科学

背景情况:

  • 准确的交换相关性 (XC) 潜力对于电子结构计算至关重要.
  • 像Ryabinkin-Kohut-Staroverov (RKS) 和Kanungo-Zimmerman-Gavini (KZG) 这样的现有方法在XC潜在的确定方面具有互补的优势.
  • 使用有限的基础集,RKS提供了计算效率,而使用完整的基础集,KZG提供了更高的准确性.

研究的目的:

  • 开发一种混合计算方法,将RKS和KZG方法结合起来.
  • 为了提高XC电位计算的效率而不会牺牲准确性.
  • 提供从RKS和KZG方法中得出的XC潜力的直接比较.

主要方法:

  • 实施混合方法,其中RKS解决方案作为KZG方法的初步猜测.
  • 使用精确的配置相互作用计算与斯莱特轨道基础的基本状态解决方案.
  • 通过比较RKS和KZG的精度,我们得出了各种分子系统的XC电位.

主要成果:

  • 通过结合RKS和KZG方法,在计算时间中实现了显著的3-11×加快速度.
  • 证明了使用RKS作为KZG的有效初始猜测的可行性.
  • 介绍了XC电位及其对弱相关和强相关分子的精度的详细比较.

结论:

  • 混合RKS-KZG方法成功地平衡了XC电位确定中的计算效率和准确性.
  • 这种结合方法为电子结构计算提供了实际的进步.
  • 这些发现为不同XC潜力计算方法的性能提供了有价值的见解.