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

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

47.1K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
47.1K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.3K
sp3d and sp3d 2 Hybridization
32.3K
Radical Reactivity: Overview01:11

Radical Reactivity: Overview

2.1K
Radicals, the highly reactive species, gain stability by undergoing three different reactions. The first reaction involves a radical-radical coupling, in which a radical combines with another radical, forming a spin‐paired molecule. The second reaction is between a radical and a spin‐paired molecule, generating a new radical and a new spin‐paired molecule. The third reaction is radical decomposition in a unimolecular reaction, forming a new radical and a spin‐paired...
2.1K
Chemical Reactions01:19

Chemical Reactions

88.8K
A chemical reaction is a process by which the bonds in the atoms of substances are rearranged to generate new substances. Matter cannot be created or destroyed in a chemical reaction—the same type and number of atoms that make up the reactants are still present in the products. Merely, the rearrangement of chemical bonds produces new compounds.
Chemical Reactions Rearrange Atoms into New Substances
A chemical reaction takes starting materials—the reactants—and changes them...
88.8K
Coupled Reactions01:17

Coupled Reactions

7.7K
Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions....
7.7K
Arrhenius Plots02:34

Arrhenius Plots

39.4K
The Arrhenius equation relates the activation energy and the rate constant, k, for chemical reactions. In the Arrhenius equation, k = Ae−Ea/RT, R is the ideal gas constant, which has a value of 8.314 J/mol·K, T is the temperature on the kelvin scale, Ea is the activation energy in J/mole, e is the constant 2.7183, and A is a constant called the frequency factor, which is related to the frequency of collisions and the orientation of the reacting molecules.
The Arrhenius equation can be used...
39.4K

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

Tuning Connectivity in Hybrid Organic-Inorganic Antimony Halides through Reactant Concentration Effects.

Inorganic chemistry·2026
Same author

A Benchmark and Basis-Set Extrapolation Study of Hyperfine Coupling Constants from the Random Phase Approximation and σ-Functionals.

The journal of physical chemistry. A·2026
Same author

A detailed comparison of ΔSCF methods with the constraint-based orbital-optimized excited state method.

Communications chemistry·2026
Same author

Formulation of an Efficient <math><mi>O</mi></math>(<i>M</i><sup>4</sup>)-Scaling Explicitly Correlated MP2-F12 Correction by Combining Numerical Quadrature with Density Fitting and CABS-RI.

Journal of chemical theory and computation·2026
Same author

Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations.

Journal of chemical theory and computation·2026
Same author

Quantum chemistry - from the first steps to linear-scaling electronic structure methods.

Pure and applied chemistry. Chimie pure et appliquee·2025

相关实验视频

Updated: Jul 1, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

使用Ab Initio超反应器动力学探索化学空间.

Alexandra Stan-Bernhardt1, Liubov Glinkina1, Andreas Hulm1

  • 1Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstrasse 5, D-81377 München, Germany.

ACS central science
|March 4, 2024
PubMed
概括

本研究介绍了ab initio超反应器动力学,这是一种用于快速探索化学反应路径的新型计算方法. 它预测了新的合成路线,并避免了先前方法中出现的碎片化问题.

科学领域:

  • 计算化学的计算化学
  • 化学动力学 化学动力学
  • 天体化学是天体化学.

背景情况:

  • 第一原理模拟为复杂的化学反应网络提供了洞察力.
  • 有效地探索化学空间对于发现新的合成路线至关重要.
  • 之前的纳米反应器方法面临着分子碎片化的挑战.

研究的目的:

  • 为快速化学空间选引入和验证初始超级反应器动力学.
  • 预测化学反应的新型合成路径.
  • 克服现有的计算方法在研究复杂反应的局限性.

主要方法:

  • 在ab initio分子动力学中利用超动力学衍生偏差潜力.
  • 采用压力诱导的球形封闭来增强反应性.
  • 在HCN模型上进行系统的参数研究,并应用于益生菌化学.

主要成果:

  • 从初始的分子物种中快速选可访问的化学空间.
  • 成功预测了甘氨酸和乙胺的前生物形成的合成路径.
  • 展示了在复杂的水态反应中避免分子碎片化的方法,例如DNA核酸合成.

结论:

更多相关视频

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
05:57

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

386
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.5K

相关实验视频

Last Updated: Jul 1, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K
Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
05:57

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

386
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.5K
  • 一开始的超反应器动力学是探索化学反应动力学的灵活和高效的工具.
  • 该方法准确地复制了天体化学中的实验发现.
  • 它为研究复杂的分子过渡而没有碎片化问题提供了一个强大的框架.