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

Linear Approximation in Time Domain01:21

Linear Approximation in Time Domain

310
Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
310
Types of Responses of Series RLC Circuits01:11

Types of Responses of Series RLC Circuits

1.7K
A second-order differential equation characterizes a source-free series RLC circuit, marking its distinct mathematical representation. The complete solution of this equation is a blend of two unique solutions, each linked to the circuit's roots expressed in terms of the damping factor and resonant frequency.
1.7K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

2.7K
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...
2.7K
Second Order systems II01:18

Second Order systems II

364
In an underdamped second-order system, where the damping ratio ζ is between 0 and 1, a unit-step input results in a transfer function that, when transformed using the inverse Laplace method, reveals the output response. The output exhibits a damped sinusoidal oscillation, and the difference between the input and output is termed the error signal. This error signal also demonstrates damped oscillatory behavior. Eventually, as the system reaches a steady state, the error diminishes to zero.
364
Linear Approximation in Frequency Domain01:26

Linear Approximation in Frequency Domain

328
Linear systems are characterized by two main properties: superposition and homogeneity. Superposition allows the response to multiple inputs to be the sum of the responses to each individual input. Homogeneity ensures that scaling an input by a scalar results in the response being scaled by the same scalar.
In contrast, nonlinear systems do not inherently possess these properties. However, for small deviations around an operating point, a nonlinear system can often be approximated as linear....
328
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

30.4K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
30.4K

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 author

Plasmonic Coupling Effects in Metal Clusters Supported over TiO<sub>2</sub>: A Theoretical Study.

The journal of physical chemistry. C, Nanomaterials and interfaces·2026
Same author

Simulating closed- and open-quantum photoinduced electron dynamics for time-resolved NEXAFS.

The Journal of chemical physics·2026
Same author

Chirality Transfer in Gold Nanoclusters: Insights from Chiral Spectroscopy and Theoretical Modeling.

ACS physical chemistry Au·2026
Same author

Evidence of orbital mixing upon ionization via Cooper minimum photoelectron dynamics in epichlorohydrin. Experiment and theory.

The Journal of chemical physics·2026
Same author

The Amsterdam Modeling Suite.

The Journal of chemical physics·2025
Same author

Correction to "Peeking into the Femtosecond Hot-Carrier Dynamics Reveals Unexpected Mechanisms in Plasmonic Photocatalysis".

Journal of the American Chemical Society·2025
Same journal

Kinetic and Mechanistic Insights into H-Abstraction and Subsequent Isomerization and Decomposition of Monoglyme and Key Combustion Intermediates.

The journal of physical chemistry. A·2026
Same journal

First-Principles Analysis of Protonation-Induced Electronic Effects in Tetrakis(<i>p</i>-aminophenyl)porphyrin (TAPP).

The journal of physical chemistry. A·2026
Same journal

Exploring the Reactivity of the CH Radical toward Nitrous Oxide in the Context of the Interstellar Medium.

The journal of physical chemistry. A·2026
Same journal

Infrared Photodissociation Spectroscopy of Benzene-V<sup>+</sup>(CO)<sub>n</sub> "Piano Stool" Cations.

The journal of physical chemistry. A·2026
Same journal

Correction to "Solvent-Dependent Ultrafast Photochemical Dynamics of <i>N</i>-Methyl Oxindole Overcrowded Alkene Molecular Motors".

The journal of physical chemistry. A·2026
Same journal

Accelerating the Discovery of Superhalogens via Physics-Informed Graph Neural Networks.

The journal of physical chemistry. A·2026
查看所有相关文章

相关实验视频

Updated: Jan 6, 2026

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

5.9K

缓和线性响应TDDFT与范围分离的功能和密度适配.

Pierpaolo D'Antoni1, Daniele Toffoli1, Mauro Stener1,2

  • 1Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, Via Giorgieri 1, 34127 Trieste, Italy.

The journal of physical chemistry. A
|September 26, 2025
PubMed
概括
此摘要是机器生成的。

本研究介绍了一种高效的计算方法,使用时间依赖密度函数理论 (TDDFT) 中的范围分离 (RS) 函数的身份解析 (RI) 来解决. 改进的技术准确地预测光吸收光谱,即使对于大型分子系统.

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

8.9K
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

8.9K

相关实验视频

Last Updated: Jan 6, 2026

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

5.9K
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
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

8.9K

科学领域:

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

背景情况:

  • 时间依赖密度函数理论 (TDDFT) 对于模拟分子电子激发状态至关重要.
  • 分隔范围 (RS) 交换相关性 (xc-) 函数提供了更好的准确性,但在计算上可能昂贵.
  • 需要有效的方法来将高级功能应用于更大的系统.

研究的目的:

  • 在TDDFT中提高RS-xc函数的计算效率.
  • 实施用于TDDFT计算的身份 (RI) 技术的解决方案.
  • 验证RI实施的光吸收光谱预测方法的准确性和效率.

主要方法:

  • 采用身份解析 (RI) 技术来近似整数.
  • 将RI集成到polTDDFT算法中,这是一个复杂的缓冲极化方法.
  • 使用了RS-xc函数的混合诊断近似方法.
  • 在AMS/ADF程序套件中实现.

主要成果:

  • 与卡西达算法相比,证明了卓越的准确性和计算效率.
  • 在一个模型乙烯-四乙烯电荷转移系统上验证.
  • 成功复制了大型捐赠者-接受者-接受者三合体的实验光吸收光谱.

结论:

  • 基于RI的TDDFT方法为预测光吸收光谱提供了可靠且计算效率高的工具.
  • 该方法准确地捕获了电荷转移过渡.
  • 适用于大分子系统的应用,大小可达几百个原子.