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

Graphing the Wave Function01:13

Graphing the Wave Function

3.1K
Consider the wave equation for a sinusoidal wave moving in the positive x-direction. The wave equation is a function of both position and time. From the wave equation, two different graphs can be plotted.
3.1K
Relation of DFT to z-Transform01:20

Relation of DFT to z-Transform

848
The Discrete Fourier Transform (DFT) is a crucial tool for analyzing the frequency content of discrete-time signals. It converts a sequence of N samples from the time domain into its corresponding sequence in the frequency domain, where each sample represents a specific frequency component.
To understand how the DFT works, it's helpful to consider the z-transform, which is a method for representing discrete sequences in the complex frequency domain. The z-transform involves summing the...
848
Biodiversity and Human Values01:24

Biodiversity and Human Values

17.2K
Human civilization relies on biodiversity in many ways. Sudden changes in species biodiversity result in environmental changes that can modify weather patterns and therefore human civilizations.
17.2K
Professional Values01:29

Professional Values

10.9K
Nurses are responsible for caring for patients during birth, death, illness, and healing. Professional values guide the decisions and actions that nurses make in their careers. If nurses know the decisions and actions to take, providing patients with exceptional care is possible.
The values that are the foundation of the nursing profession are altruism, autonomy, human dignity, and social justice.
First, altruism refers to the concern for the welfare and well-being of others without personal...
10.9K
The Wave Nature of Light02:12

The Wave Nature of Light

61.7K
The nature of light has been a subject of inquiry since antiquity. In the seventeenth century, Isaac Newton performed experiments with lenses and prisms and was able to demonstrate that white light consists of the individual colors of the rainbow combined together. Newton explained his optics findings in terms of a "corpuscular" view of light, in which light was composed of streams of extremely tiny particles traveling at high speeds according to Newton's laws of motion.
61.7K
Critical Values01:31

Critical Values

10.4K
A critical value is a definite value obtained from a particular probability distribution at a predecided confidence level (or a predecided significance level) for a given population parameter. The critical value provides demarcation that separates the sample statistics that are likely to occur from the ones that are unlikely to occur based on the given probability distribution and the population parameter to be estimated. The critical value for normal distribution is obtained from the z...
10.4K

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 authorSame journal

Two-Photon Absorption of Quadrupolar Dyes: Performance of Density Functional Approximations.

Journal of chemical theory and computation·2026
Same author

Fluorescent Multiple-State Emitters Based on Benzonitrile-2-(2'-hydroxyphenyl)benzazoles (HBX).

The Journal of organic chemistry·2026
Same author

Molecular Descriptor of Electronic Transition for Regulating Polarity-Responsive Behavior of Heterocycle-Containing Probes.

JACS Au·2026
Same author

One Coordination Cage, Many Pathways: Multiple Stimuli Drive Reversible Transformations.

JACS Au·2026
Same author

2-Iminophenol ligands and their Boron Complexes: Coordination-Controlled Photophysical Duality.

Inorganic chemistry·2026
Same author

Effects of Molecular Aggregation on Dynamic Third-Order Nonlinear Optical Responses: Oligo(thiophene-benzothiadiazole) as a Case Study.

Journal of chemical theory and computation·2026

相关实验视频

Updated: Feb 14, 2026

Microparticle Manipulation by Standing Surface Acoustic Waves with Dual-frequency Excitations
06:51

Microparticle Manipulation by Standing Surface Acoustic Waves with Dual-frequency Excitations

Published on: August 21, 2018

7.5K

激发状态静态极化:CC3参考值,波函数和TD-DFT基准值.

Carmelo Naim1, Robert Zaleśny2, Denis Jacquemin1,3

  • 1Nantes Université, CNRS, CEISAM UMR 6230, Nantes F-44000, France.

Journal of chemical theory and computation
|February 12, 2026
PubMed
概括

这项研究对有机分子的兴奋状态极化性进行了基准测试. 像CCSD和CC2这样的合集群方法提供了最准确的结果,CC2是计算效率高的替代方案.

更多相关视频

Measurements of Waves in a Wind-wave Tank Under Steady and Time-varying Wind Forcing
08:54

Measurements of Waves in a Wind-wave Tank Under Steady and Time-varying Wind Forcing

Published on: February 13, 2018

9.1K
Author Spotlight: Functional Site-Directed Fluorometry in Native Cells to Study Skeletal Muscle Excitability
12:26

Author Spotlight: Functional Site-Directed Fluorometry in Native Cells to Study Skeletal Muscle Excitability

Published on: June 2, 2023

1.5K

相关实验视频

Last Updated: Feb 14, 2026

Microparticle Manipulation by Standing Surface Acoustic Waves with Dual-frequency Excitations
06:51

Microparticle Manipulation by Standing Surface Acoustic Waves with Dual-frequency Excitations

Published on: August 21, 2018

7.5K
Measurements of Waves in a Wind-wave Tank Under Steady and Time-varying Wind Forcing
08:54

Measurements of Waves in a Wind-wave Tank Under Steady and Time-varying Wind Forcing

Published on: February 13, 2018

9.1K
Author Spotlight: Functional Site-Directed Fluorometry in Native Cells to Study Skeletal Muscle Excitability
12:26

Author Spotlight: Functional Site-Directed Fluorometry in Native Cells to Study Skeletal Muscle Excitability

Published on: June 2, 2023

1.5K

科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 分子建模分子建模

背景情况:

  • 激发状态的极化对于理解分子对电场的反应至关重要.
  • 准确的理论数据是必要的比较计算方法.

研究的目的:

  • 为了对各种计算方法进行基准测试,用于计算激发状态极化性.
  • 评估基于波函数的方法和时间依赖密度函数理论 (TD-DFT) 的性能.

主要方法:

  • 高级合集群CC3计算使用aug-cc-pVTZ基准设置作为参考数据.
  • 与CCSD,CC2和几个TD-DFT函数 (B3LYP,MN15,M06-2X,CAM-B3LYP,LC-BLYP) 相比进行基准测试.
  • 对价值状态和Rydberg状态的分析,考虑轨道放松效应.

主要成果:

  • CCSD和CC2方法提供高度准确的兴奋状态极化性.
  • CC2是一种可靠且计算效率高的替代方案.
  • 在TD-DFT函数中,范围分离混合体 (LC-BLYP) 的表现最好,而全局混合体显示更大的错误.

结论:

  • 建议使用CCSD和CC2来准确计算激发状态的极化性.
  • CC2提供了精度和计算成本的实用平衡.
  • 根据功能选择,TD-DFT的性能有很大差异,范围分离的混合动力是优越的.