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

Area Computation by the Alternative Coordinate Method01:24

Area Computation by the Alternative Coordinate Method

559
The alternative coordinate method, also known as the Shoelace Formula, is a technique for determining the area of a traverse using Cartesian coordinates. This method relies on the sequential arrangement of x and y coordinates for each point of the shape, ensuring accuracy and ease of application.In this approach, each corner's x and y coordinates are listed as fractions, with the x-coordinate as the numerator and the y-coordinate as the denominator. These coordinates are arranged sequentially...
559
Two-Dimensional Force System: Problem Solving01:29

Two-Dimensional Force System: Problem Solving

1.2K
Solving problems related to two-dimensional force systems is an essential aspect of mechanics and engineering. By applying the principles of vector analysis and force equilibrium, one can determine the effect of multiple forces acting on an object in a two-dimensional space.
The first step to solving a two-dimensional force system problem is to draw a free-body diagram of the object under consideration. This diagram helps identify all the external forces acting on the object, including their...
1.2K
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

288
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
288
Constraints and Statical Determinacy01:26

Constraints and Statical Determinacy

944
In structural engineering, the equilibrium of a system is not only determined by its equations of equilibrium but also with the help of constraints. Constraints refer to restrictions on the motion of a system. The proper combinations of constraints can minimize the total number of constraints needed to maintain a system in mechanical equilibrium. When this happens, the system is said to be statically determinate. For such systems, the unknown reaction supports can be estimated using equilibrium...
944
Statically Indeterminate Problem Solving01:16

Statically Indeterminate Problem Solving

690
Statically indeterminate problems are those where statics alone can not determine the internal forces or reactions. Consider a structure comprising two cylindrical rods made of steel and brass. These rods are joined at point B and restrained by rigid supports at points A and C. Now, the reactions at points A and C and the deflection at point B are to be determined. This rod structure is classified as statically indeterminate as the structure has more supports than are necessary for maintaining...
690
Reduced Mass Coordinates: Isolated Two-body Problem01:12

Reduced Mass Coordinates: Isolated Two-body Problem

2.3K
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...
2.3K

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

Ab Initio Polariton Spectra of ZnTPP Molecules Collectively Coupled Inside an Optical Cavity.

Journal of the American Chemical Society·2026
Same author

Electron transfer, diabatic couplings, and vibronic energy gaps in a phase space electronic structure framework.

The Journal of chemical physics·2026
Same author

A Computational Modeling of ADLumin Chemiluminescence: Oxygenation and Dioxetanone Formation.

Journal of computational chemistry·2026
Same author

Interference-Limited Absorption in Dense Molecular Nanolayers Near Reflecting Surfaces.

The journal of physical chemistry letters·2026
Same author

Nitric Oxide Insertion into a Metalloporphyrin-Carbon Bond.

JACS Au·2026
Same author

Enhancing Gaussian process regression-accelerated QM/MM free energy simulations using atomic environment descriptors.

The Journal of chemical physics·2026

相关实验视频

Updated: Jan 15, 2026

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.6K

一个非常高效的算法 (2,2) 动态加权受约束的完整活动空间计算.

Junhan Chen1, Xinchun Wu1, Yihan Shao2

  • 1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.

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

研究人员开发了一种高效的算法,用于模拟金属表面的电子转移. 这种新方法,动态加权,状态平均,受约束的完全活动空间自相一致的场 [DW-SA-cCASSCF(2,2) ],显著降低了精确模拟的计算成本.

更多相关视频

In Vivo Quantification of Hip Arthrokinematics during Dynamic Weight-bearing Activities using Dual Fluoroscopy
07:43

In Vivo Quantification of Hip Arthrokinematics during Dynamic Weight-bearing Activities using Dual Fluoroscopy

Published on: July 2, 2021

3.5K
Spatial Multiobjective Optimization of Agricultural Conservation Practices using a SWAT Model and an Evolutionary Algorithm
11:53

Spatial Multiobjective Optimization of Agricultural Conservation Practices using a SWAT Model and an Evolutionary Algorithm

Published on: December 9, 2012

13.4K

相关实验视频

Last Updated: Jan 15, 2026

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.6K
In Vivo Quantification of Hip Arthrokinematics during Dynamic Weight-bearing Activities using Dual Fluoroscopy
07:43

In Vivo Quantification of Hip Arthrokinematics during Dynamic Weight-bearing Activities using Dual Fluoroscopy

Published on: July 2, 2021

3.5K
Spatial Multiobjective Optimization of Agricultural Conservation Practices using a SWAT Model and an Evolutionary Algorithm
11:53

Spatial Multiobjective Optimization of Agricultural Conservation Practices using a SWAT Model and an Evolutionary Algorithm

Published on: December 9, 2012

13.4K

科学领域:

  • 计算化学是一种计算化学.
  • 表面科学是一门科学.
  • 电化学 电化学 电化学

背景情况:

  • 在金属表面的电子转移对于许多电化学过程至关重要.
  • 这些过程的精确计算建模是计算密集和具有挑战性的.
  • 现有的方法往往需要大量的计算资源,限制了它们的应用.

研究的目的:

  • 开发一种高效准确的计算算法,用于模拟金属表面的电子转移.
  • 为了产生平衡的地面和激发状态的能量表面,用于电荷转移过程.
  • 为了降低模拟异质电子转移的计算成本.

主要方法:

  • 实现动态加权,状态平均,受约束的完整活动空间自相一致场的计算[DW-SA-cCASSCF(2,2).
  • 该算法设计的计算成本低廉,可与Hartree-Fock等平均场方法相比较.
  • 专注于为电荷转移动态产生精确的能量表面.

主要成果:

  • 与以前的方法相比,DW-SA-cCASSCF(2,2) 算法显著减少了计算工作量.
  • 该方法实现了与平均场计算相比较的计算成本.
  • 它成功地产生了与电荷转移相关的平衡地面和兴奋状态能量表面.

结论:

  • 开发的DW-SA-cCASSCF(2,2) 算法提供了一种高效的方法来模拟金属表面的电子转移.
  • 由于计算成本降低,因此可以研究非adiabatic动态.
  • 这种方法有望为异质电子转移过程提供有价值的计算见解.