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

Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

897
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
897
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

949
Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
949
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

981
Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
981
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

31.9K
sp3d and sp3d 2 Hybridization
31.9K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.0K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...
1.0K
Fermi Level Dynamics01:12

Fermi Level Dynamics

228
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
228

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

Small matrix path integral propagation for long-time quantum dynamics of multistate systems in one and two dimensions.

The Journal of chemical physics·2026
Same author

Frustration Protection of Exciton-Vibration Thermodynamics and Transfer.

The journal of physical chemistry letters·2025
Same author

Small matrix path integral in imaginary time.

The Journal of chemical physics·2025
Same author

Quantum dynamics of dissipative two-level systems and intradimer excitation energy transfer in the presence of static disorder.

The Journal of chemical physics·2025
Same author

Discrete Generalized Quantum Master Equations.

Journal of chemical theory and computation·2025
Same author

Coherence in Chemistry: Foundations and Frontiers.

Chemical reviews·2024
Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026
Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026
Same journal

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026
Same journal

Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids.

Journal of chemical theory and computation·2026
Same journal

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE.

Journal of chemical theory and computation·2026
查看所有相关文章

相关实验视频

Updated: Jun 12, 2025

Setting Limits on Supersymmetry Using Simplified Models
07:46

Setting Limits on Supersymmetry Using Simplified Models

Published on: November 15, 2013

8.5K

双层模块化无声小矩阵路径集成与复合自旋玻色子浴室.

Nancy Makri1

  • 1Department of Chemistry, Department of Physics, and Illinois Quantum Information Science and Technology Center, University of Illinois, 505 S. Mathews Avenue, Urbana, Illinois 61801, United States.

Journal of chemical theory and computation
|September 20, 2024
PubMed
概括
此摘要是机器生成的。

无调小矩阵路径积分 (anh-SMatPI) 算法现在处理复合环境. 这种方法准确地模拟了量子系统与复杂的,多部分散热浴室相互作用.

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

8.4K
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

8.1K

相关实验视频

Last Updated: Jun 12, 2025

Setting Limits on Supersymmetry Using Simplified Models
07:46

Setting Limits on Supersymmetry Using Simplified Models

Published on: November 15, 2013

8.5K
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

8.4K
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

8.1K

科学领域:

  • 量子动力学就是量子动力学.
  • 计算化学是一种计算化学.
  • 凝聚物质物理学 凝聚物质物理学

背景情况:

  • 模拟与复杂环境相互作用的量子系统在计算上具有挑战性.
  • 现有的方法经常与复合浴相斗争,其中多个浴单元与系统和彼此相互作用.
  • 精确的分散模型对于理解量子现象至关重要.

研究的目的:

  • 为复合环境适应无调小矩阵路径积分 (anh-SMatPI) 算法.
  • 为了实现量子系统的精确数值模拟与复杂的,多元件散热浴相结合.
  • 为了验证适应的算法的性能和数值准确性.

主要方法:

  • 无和的小矩阵路径积分 (anh-SMatPI) 算法被扩展到处理复合浴结构.
  • 传播矩阵是从复合影响函数的数值评估中得出的.
  • 这涉及组合环境中每个单独的浴室模块的单独代路径积分计算.

主要成果:

  • 适应的anh-SMatPI算法成功模拟了一个双层系统 (TLS) 与复合散热浴相结合.
  • 该算法在涉及一个,两个和多达50个单位的浴室的模拟中证明了数值准确性.
  • 结果证实了算法在复合环境中处理复杂的系统-浴室相互作用的能力.

结论:

  • 适应的anh-SMatPI算法为模拟复合环境中的量子动态提供了数值精确和高效的方法.
  • 这一进步为研究复杂的量子系统使用现实的散射模型打开了新的可能性.
  • 这种方法在处理多个单元的无浴时的准确性得到了验证.