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

Molecular Shape and Polarity03:37

Molecular Shape and Polarity

60.7K
Dipole Moment of a Molecule
60.7K
The Fluid Mosaic Model01:34

The Fluid Mosaic Model

149.2K
The fluid mosaic model was first proposed as a visual representation of research observations. The model comprises the composition and dynamics of membranes and serves as a foundation for future membrane-related studies. The model depicts the structure of the plasma membrane with a variety of components, which include phospholipids, proteins, and carbohydrates. These integral molecules are loosely bound, defining the cell’s border and providing fluidity for optimal function.
149.2K
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

1.1K
When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
1.1K
Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

443
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
443
Discrete-time Fourier transform01:26

Discrete-time Fourier transform

395
The Discrete-Time Fourier Transform (DTFT) is an essential mathematical tool for analyzing discrete-time signals, converting them from the time domain to the frequency domain. This transformation allows for examining the frequency components of discrete signals, providing insights into their spectral characteristics. In the DTFT, the continuous integral used in the continuous-time Fourier transform is replaced by a summation to accommodate the discrete nature of the signal.
One of the notable...
395
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

13.2K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
13.2K

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

Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT.

Journal of chemical theory and computation·2025
Same author

Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study.

Molecules (Basel, Switzerland)·2024
Same author

Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study.

Molecules (Basel, Switzerland)·2024
Same author

Real-Time Extension of TAO-DFT.

Molecules (Basel, Switzerland)·2023
Same author

Electronic Properties of Hexagonal Graphene Quantum Rings from TAO-DFT.

Nanomaterials (Basel, Switzerland)·2022
Same author

Electronic properties of the coronene series from thermally-assisted-occupation density functional theory.

RSC advances·2022

相关实验视频

Updated: Jul 29, 2025

Author Spotlight: Non-Invasive Imaging of Complex Bio-Structures Using Polarization-Sensitive Two-Photon Microscopy
05:54

Author Spotlight: Non-Invasive Imaging of Complex Bio-Structures Using Polarization-Sensitive Two-Photon Microscopy

Published on: September 8, 2023

1.3K

TAO-DFT使用可偏化的连续模型.

Sonai Seenithurai1, Jeng-Da Chai1,2,3

  • 1Department of Physics, National Taiwan University, Taipei 10617, Taiwan.

Nanomaterials (Basel, Switzerland)
|May 27, 2023
PubMed
概括

热辅助占用密度功能理论 (TAO-DFT) 与极化连续模型 (PCM) 结合,准确预测溶液中的纳米分子特性. 这种TAO-PCM方法揭示了在气相中观察到的溶剂中类似的电子特性.

关键词:
这是TAO-DFTT.线性酸盐是一种线性酸盐.多个引用字符的多个引用字符.纳米分子是纳米分子.极化连续模型的极化连续模型.溶解效应是一种溶解效应.

更多相关视频

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research
08:12

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research

Published on: February 16, 2024

10.1K
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

5.7K

相关实验视频

Last Updated: Jul 29, 2025

Author Spotlight: Non-Invasive Imaging of Complex Bio-Structures Using Polarization-Sensitive Two-Photon Microscopy
05:54

Author Spotlight: Non-Invasive Imaging of Complex Bio-Structures Using Polarization-Sensitive Two-Photon Microscopy

Published on: September 8, 2023

1.3K
Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research
08:12

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research

Published on: February 16, 2024

10.1K
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

5.7K

科学领域:

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

背景情况:

  • 传统的Kohn-Sham密度函数理论 (DFT) 与具有多参考特征的气相纳米分子的基本状态特性进行斗争.
  • 热辅助占用密度功能理论 (TAO-DFT) 已成为此类系统气相计算的优越替代方案.
  • 了解溶解效应对于准确预测现实的化学环境中的分子性质至关重要.

研究的目的:

  • 调查溶解对具有多参考性质的纳米分子基本状态特性的影响.
  • 开发一种结合TAO-DFT与溶解模型的计算效率高的方法.
  • 评估新方法在各种溶剂中对线性的电子性质的预测能力.

主要方法:

  • 将TAO-DFT与极化连续模型 (PCM) 集成,以创建TAO-PCM方法.
  • 应用TAO-PCM来计算线性的电子性质.
  • 在三种不同的溶剂中模拟乙:烯,烯和水.

主要成果:

  • TAO-PCM方法成功预测了不同溶剂中线性的电子性质.
  • 较小的青在溶液中表现出非激进的特性.
  • 在溶剂的存在下,更大的青呈现出越来越多的多基性质,反映了气相发现.

结论:

  • 开发的TAO-PCM方法为研究纳米分子的溶解效应提供了一种计算上便宜但准确的方法.
  • 与它们的气相行为相比,溶解并不会从根本上改变线性的电子特性 (根性质).
  • TAO-PCM是探索溶液中复杂分子电子结构的有前途的工具.