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関連する概念動画

Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.4K
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...
1.4K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

1.6K
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...
1.6K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.4K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.4K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.4K
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,...
1.4K
Atomic Nuclei: Types of Nuclear Relaxation01:28

Atomic Nuclei: Types of Nuclear Relaxation

870
Nuclear relaxation restores the equilibrium population imbalance and can occur via spin–lattice or spin–spin mechanisms, which are first-order exponential decay processes.
In spin–lattice or longitudinal relaxation, the excited spins exchange energy with the surrounding lattice as they return to the lower energy level. Among several mechanisms that contribute to spin–lattice relaxation, magnetic dipolar interactions are significant. Here, the excited nucleus transfers...
870
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

1.0K
When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
1.0K

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15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
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15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

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高速スピン分解GWのための確率論的フォーマリズム

Xuance Jiang1,2, Vojtech Vlcek1,2

  • 1Department of Chemistry and Biochemistry, University of California, Santa Barbara, Santa Barbara, California 93106, United States.

Journal of chemical theory and computation
|December 22, 2025
PubMed
まとめ

確率論的GW(sGW)法をスピン分極系を含むように拡張しました。この進歩により、磁性材料の正確な計算が可能になり、計算予測が向上します。

科学分野:

  • 物性物理学
  • 計算材料科学
  • 量子化学

背景:

  • 確率論的GW(sGW)フォーマリズムは、電子構造計算のための強力なツールです。
  • 以前のsGW法はスピン非分極系に限定されていました。
  • 磁性材料の正確なモデリングには、スピン分極電子状態の処理が必要です。

研究 の 目的:

  • 確率論的GWフォーマリズムを、線形および非線形スピン配置を含む完全にスピン分極した系に拡張すること。
  • 磁性材料における正確な多体予測のための計算フレームワークを開発すること。

主な方法:

  • 非線形スピン系のための複素確率基底の開発。
  • スピノルに対するランダム位相近似(RPA)スクリーニング相互作用のバイアスのない評価。
  • エラー分析と実材料系でのテスト。

主要な成果:

  • 線形sGW法は、スピン非分極sGWと同じ時間計算量で維持されます。
  • 非線形sGWは、スピン非分極sGWよりも計算コストが2〜3倍高くなりますが、低多重度では線形にスケールします。
  • 線形および非線形スピン分極系の両方に対応する、統一されたスケーラブルなフレームワークが確立されました。
キーワード:
確率論的GW法スピン分極磁性材料電子構造計算計算材料科学

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Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
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Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels

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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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関連する実験動画

Last Updated: Jan 8, 2026

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
08:09

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Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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結論:

  • 拡張されたsGWフォーマリズムにより、大規模な磁性およびスピン軌道結合材料のルーチン多体予測が可能になります。
  • この研究は、スピントロニクス応用における計算材料科学の能力を大幅に進歩させます。