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

Phase Transitions02:31

Phase Transitions

23.2K
Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
23.2K
Phase Transitions: Vaporization and Condensation02:39

Phase Transitions: Vaporization and Condensation

21.3K
The physical form of a substance changes on changing its temperature. For example, raising the temperature of a liquid causes the liquid to vaporize (convert into vapor). The process is called vaporization—a surface phenomenon. Vaporization occurs when the thermal motion of the molecules overcome the intermolecular forces, and the molecules (at the surface) escape into the gaseous state. When a liquid vaporizes in a closed container, gas molecules cannot escape. As these gas phase molecules...
21.3K
Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

20.2K
Some solids can transition directly into the gaseous state, bypassing the liquid state, via a process known as sublimation. At room temperature and standard pressure, a piece of dry ice (solid CO2) sublimes, appearing to gradually disappear without ever forming any liquid. Snow and ice sublimate at temperatures below the melting point of water, a slow process that may be accelerated by winds and the reduced atmospheric pressures at high altitudes. When solid iodine is warmed, the solid sublimes...
20.2K
Dynamic Equilibrium02:20

Dynamic Equilibrium

62.7K
A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...
62.7K
Free Energy and Equilibrium02:56

Free Energy and Equilibrium

27.3K
The free energy change for a process may be viewed as a measure of its driving force. A negative value for ΔG represents a driving force for the process in the forward direction, while a positive value represents a driving force for the process in the reverse direction. When ΔGrxn is zero, the forward and reverse driving forces are equal, and the process occurs in both directions at the same rate (the system is at equilibrium).
Recall that Q is the numerical value of the mass action...
27.3K
Calculating the Equilibrium Constant02:46

Calculating the Equilibrium Constant

38.0K
The equilibrium constant for a reaction is calculated from the equilibrium concentrations (or pressures) of its reactants and products. If these concentrations are known, the calculation simply involves their substitution into the Kc expression.
For example, gaseous nitrogen dioxide forms dinitrogen tetroxide according to this equation:
38.0K

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

Effect of Salt Additives on Dinitrogen Activation Mediated by Boron-Based Compounds: Insights from Theory.

Inorganic chemistry·2026
Same author

Asymmetric α-Alkylation With Activated and Unactivated Electrophiles by a Highly Productive and Recyclable Lewis Acid/Imidazolium Catalyst.

Angewandte Chemie (International ed. in English)·2026
Same author

How to Train a Shallow Ensemble.

Journal of chemical theory and computation·2026
Same author

Desorption dynamics of interstellar molecule on amorphous solid water investigated by machine learning potential-based PaCS-MD simulation.

The Journal of chemical physics·2026
Same author

Atom Addition Formation of Thionylimide (HNSO) on Interstellar Dust Grains: Chemical Routes Requiring Oxygen and Nitrogen Atom Surface Diffusion.

ACS earth & space chemistry·2026
Same author

CuCl-Promoted β-Acylation of Cyclopropanols with Thioesters.

Organic letters·2026
Same journal

3DTMC-LLM: A 3D Geometry-Aware Large Language Model for Transition Metal Complexes.

Journal of chemical information and modeling·2026
Same journal

Guided Adaptive Diffusion: An Evolutionary Framework for Multimodal Atomistic Structure Prediction.

Journal of chemical information and modeling·2026
Same journal

Pathway-Aware Template-Based Retrosynthesis.

Journal of chemical information and modeling·2026
Same journal

Critical Artifacts Improve Reproducibility of Protein-Ligand Binding Affinity Prediction Models on CASF-2016.

Journal of chemical information and modeling·2026
Same journal

Guanine Exchange Factors Show Existence of Transient Pockets on Rac1 Surface.

Journal of chemical information and modeling·2026
Same journal

tmQM-RDF Data Set: A Knowledge Graph Representing Transition Metal Complexes.

Journal of chemical information and modeling·2026
查看所有相关文章
  1. 首页
  2. 适应性过渡状态精炼与学习平衡流.
  1. 首页
  2. 适应性过渡状态精炼与学习平衡流.

相关实验视频

Transition of Farm Pigs to Research Pigs using a Designated Checklist followed by Initiation of Clicker Training - a Refinement Initiative
07:59

Transition of Farm Pigs to Research Pigs using a Designated Checklist followed by Initiation of Clicker Training - a Refinement Initiative

Published on: August 21, 2021

6.2K

适应性过渡状态精炼与学习平衡流.

Samir Darouich1,2, Vinh Tong2, Tanja Bien2

  • 1Institute for Theoretical Chemistry, University of Stuttgart, 70569 Stuttgart, Germany.

Journal of chemical information and modeling
|February 2, 2026

在PubMed 上查看摘要

概括
此摘要是机器生成的。

一种新的生成AI方法提高了在化学反应中识别过渡状态 (TSs) 的准确性和效率. 这种方法改善了最初的猜测,加速了反应机制的发现和新催化剂和药物的开发.

更多相关视频

Visualization of Flow Field Around a Vibrating Pipeline Within an Equilibrium Scour Hole
09:37

Visualization of Flow Field Around a Vibrating Pipeline Within an Equilibrium Scour Hole

Published on: August 26, 2019

6.1K
The Transition to an Anterior-Based Muscle Sparing Approach Improves Early Postoperative Function but is Associated with a Learning Curve
09:51

The Transition to an Anterior-Based Muscle Sparing Approach Improves Early Postoperative Function but is Associated with a Learning Curve

Published on: September 7, 2022

3.6K

相关实验视频

Transition of Farm Pigs to Research Pigs using a Designated Checklist followed by Initiation of Clicker Training - a Refinement Initiative
07:59

Transition of Farm Pigs to Research Pigs using a Designated Checklist followed by Initiation of Clicker Training - a Refinement Initiative

Published on: August 21, 2021

6.2K
Visualization of Flow Field Around a Vibrating Pipeline Within an Equilibrium Scour Hole
09:37

Visualization of Flow Field Around a Vibrating Pipeline Within an Equilibrium Scour Hole

Published on: August 26, 2019

6.1K
The Transition to an Anterior-Based Muscle Sparing Approach Improves Early Postoperative Function but is Associated with a Learning Curve
09:51

The Transition to an Anterior-Based Muscle Sparing Approach Improves Early Postoperative Function but is Associated with a Learning Curve

Published on: September 7, 2022

3.6K

科学领域:

  • 计算化学是一种计算化学.
  • 化学动力学 化学动力学
  • 化学领域的人工智能

背景情况:

  • 识别过渡状态 (TSs) 对于理解化学反应至关重要,但仍然具有计算挑战性.
  • 准确和高效的TS识别对于设计化学过程,催化剂和药品至关重要.

研究的目的:

  • 引入一种新的生成人工智能方法,以改善过渡状态 (TS) 结构的初始猜测.
  • 提高TS识别计算化学方法的准确性,稳定性和效率.

主要方法:

  • 开发了一种生成性AI方法来改进TS结构的初始猜测.
  • 整合了人工智能方法与现有技术,如机器学习模型和近似量子方法.
  • 从最先进的ML模型和紧密结合的近似来评估该方法在TS猜测上的性能.

主要成果:

  • 当与ML模型相结合时,将中位结构误差降低到0.077 Å,并将反应屏障高度的中位绝对误差降低到0.40 kcal mol-1.
  • 增加了41%的有效TS定位成功率,并加快了3的高水平量子优化,当使用一个紧密结合的近似.
  • 在TS搜索的准确性和效率方面显著改进.

结论:

  • 生成型人工智能方法在准确有效地识别过渡状态方面取得了重大进展.
  • 这种方法有可能加速反应机制的发现,并有助于开发新材料,催化剂和药物.