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

Path Between Thermodynamics States01:21

Path Between Thermodynamics States

3.9K
Consider the two thermodynamic processes involving an ideal gas that are represented by paths AC and ABC in Figure 1:
3.9K
Multi-Step Reactions02:31

Multi-Step Reactions

8.6K
Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...
8.6K
Standard Entropy Change for a Reaction03:00

Standard Entropy Change for a Reaction

23.9K
Entropy is a state function, so the standard entropy change for a chemical reaction (ΔS°rxn) can be calculated from the difference in standard entropy between the products and the reactants.
23.9K
Reaction Quotient02:35

Reaction Quotient

52.7K
The status of a reversible reaction is conveniently assessed by evaluating its reaction quotient (Q). For a reversible reaction described by m A + n B ⇌ x C + y D, the reaction quotient is derived directly from the stoichiometry of the balanced equation as
52.7K
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

10.0K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
10.0K
Determining Order of Reaction02:53

Determining Order of Reaction

61.7K
Rate laws describe the relationship between the rate of a chemical reaction and the concentration of its reactants. In a rate law, the rate constant k and the reaction orders are determined experimentally by observing how the rate of reaction changes as the concentrations of the reactants are changed. A common experimental approach to the determination of rate laws is the method of initial rates. This method involves measuring reaction rates for multiple experimental trials carried out using...
61.7K

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

Impact of Initial Electron Localization on Electron Solvation Dynamics in Liquid Water.

The journal of physical chemistry letters·2026
Same author

Ultrafast radiation chemistry of glycine in aqueous solution.

The Journal of chemical physics·2026
Same author

Effective Quantum Theory of EXAFS in a Dissipative Liquid-Phase Medium.

The journal of physical chemistry. B·2025
Same author

Imaging collective quantum fluctuations of the structure of a complex molecule.

Science (New York, N.Y.)·2025
Same author

Simplistic Software for Analyzing Mass Spectra and a Mixed Experimental-Theoretical Database for Identifying Poisonous and Explosive Substances.

Journal of computational chemistry·2025
Same author

Capturing Ring Opening in Photoexcited Enolic Acetylacetone upon Hydrogen Bond Dissociation by Ultrafast Electron Diffraction.

The journal of physical chemistry letters·2025

相关实验视频

Updated: Jan 13, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.6K

采用量子蒙特卡洛启发方法的双态反应路径搜索.

Denis S Tikhonov1,2, Robin Santra1,2

  • 1Center for Free-Electron Laser Science CFEL, Deutsches Elektronen-Synchrotron DESY, 22603 Hamburg, Germany.

The Journal of chemical physics
|January 6, 2026
PubMed
概括

我们开发了一个新的蒙特卡洛过渡状态搜索 (MCTSS) 算法. 这种双向方法有效地找到化学反应路径,特别是当分析梯度不可用时.

科学领域:

  • 计算化学的计算化学
  • 化学动力学 化学动力学
  • 反应机制 解 反应机制

背景情况:

  • 确定化学反应途径对于理解化学转换至关重要.
  • 传统方法在计算上可能很昂贵,特别是当没有分析梯度时.

研究的目的:

  • 介绍一种新的算法,用于有效地发现化学反应路径.
  • 解决无梯度电子结构计算现有方法的局限性.

主要方法:

  • 一个双向的蒙特卡洛过渡状态搜索 (MCTSS) 算法.
  • 从反应物到产品的同时轨迹,反之亦然.
  • 大都会类程序与扩散蒙特卡洛基础的过渡概率.
  • 计算上便宜的结构预选择以指导轨迹.

主要成果:

  • 关于二维双井潜力的成功原理证明演示.
  • 在化甲中对素离子SN2的替代得到验证.
  • 算法有效指导轨迹,以满足和识别路径.

结论:

  • MCTSS算法提供了一种高效和强大的方法来寻找化学反应途径.

更多相关视频

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
05:30

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

1.1K
Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators
09:23

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators

Published on: May 30, 2014

15.0K

相关实验视频

Last Updated: Jan 13, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.6K
Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
05:30

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

1.1K
Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators
09:23

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators

Published on: May 30, 2014

15.0K
  • 这种方法对于缺乏分析梯度的电子结构方法特别有利.
  • 为研究反应机制的计算化学家提供了一种有价值的工具.