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関連する概念動画

Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

291
Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
291
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

1.4K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
1.4K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.1K
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...
1.1K
Parameters Affecting Nonlinear Elimination: Zero-Order Input, First-Order Absorption and Two-Compartment Model01:13

Parameters Affecting Nonlinear Elimination: Zero-Order Input, First-Order Absorption and Two-Compartment Model

126
Drugs administered through various routes can lead to nonlinear elimination, resulting in complex pharmacokinetic behaviors crucial to understanding efficacious drug dosing.
When a drug is administered through a constant intravenous infusion and eliminated via nonlinear pharmacokinetics, it follows zero-order input. For example, oral drugs undergo first-order absorption upon administration and are eliminated through nonlinear pharmacokinetics.
In the case of subcutaneously administered drugs,...
126
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.4K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.4K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

33.7K
sp3d and sp3d 2 Hybridization
33.7K

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関連する実験動画

Updated: Sep 10, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

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CASSCFの線形応答方程式のための2段階の前提条件

Benjamin Helmich-Paris1

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.

The journal of physical chemistry. A
|August 21, 2025
PubMed
まとめ

新しい2レベル戦略は,より重要な応答ベクトルのコンポーネントを近似することによって,CASSCFの計算を加速します. この方法は,量子化学のシミュレーション,特に複雑な分子システムの計算効率を大幅に高めます.

科学分野:

  • 量子化学について
  • コンピュータ化学
  • 理論化学

背景:

  • CASSCFの線形応答固有値問題を解くことは,計算的に集約的です.
  • 既存の方法は大規模計算の効率化に問題があります.

研究 の 目的:

  • CASSCFの線形応答計算を加速させるための効率的な2段階戦略を開発し,提示する.
  • 量子化学シミュレーションの 計算能力を向上させるため

主な方法:

  • CASSCF 線形応答固有値問題のためのカスタマイズされた Davidson アルゴリズムを実装した.
  • P (重要) とQ (重要でない) 応答ベクトルのコンポーネントを区別する2段階のアプローチを導入した.
  • Q空間コンポーネントに対する対角近似と,P空間コンポーネントに対する完全な対角化.
  • 計算コストをさらに削減するために,解像度近似を用いた.

主要な成果:

  • 標準の対角型プリコンディショニングと比較して,最大2.05のスピードアップで,大幅な性能向上を達成しました.
  • 多様な分子システムで 効率の向上が示されています
  • 多構成時間依存ハートリーフォック (MCTDA) 計算では,多くの興奮状態とより小さな応答ベクトル長さで最大の利益が観察されました.

さらに関連する動画

Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA
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Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA

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Capillary Electrophoresis-based Hydrogen/Deuterium Exchange for Conformational Characterization of Proteins with Top-down Mass Spectrometry
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Capillary Electrophoresis-based Hydrogen/Deuterium Exchange for Conformational Characterization of Proteins with Top-down Mass Spectrometry

Published on: June 8, 2021

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関連する実験動画

Last Updated: Sep 10, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

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Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA
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Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA

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Capillary Electrophoresis-based Hydrogen/Deuterium Exchange for Conformational Characterization of Proteins with Top-down Mass Spectrometry
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Capillary Electrophoresis-based Hydrogen/Deuterium Exchange for Conformational Characterization of Proteins with Top-down Mass Spectrometry

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3.4K

結論:

  • 提出された2段階戦略は,CASSCFの線形応答計算を大幅に加速します.
  • この方法はORCA 6.1で利用可能であり,ダイナミック・ポラリザビリティと時間依存密度関数理論 (TD-DFT) の拡張に希望を示している.