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Nuclear Overhauser Enhancement (NOE)

Nuclear Overhauser Enhancement (NOE)

Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...

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Updated: Feb 20, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

DoNOF 2.0: 自然軌道機能の電子構造を構成する現代的なオープンソースのプログラム.

Juan Felipe Huan Lew-Yee^1,2,3, Ion Mitxelena⁴, Jorge M Del Campo²

¹Donostia International Physics Center (DIPC), 20018 Donostia, Spain.

The Journal of chemical physics

|February 18, 2026

まとめ

ドノスティア自然軌道機能 (DoNOF) ソフトウェアバージョン2.0は,強化された計算化学ツールを提供しています. このオープンソースのリリースは,最適化,興奮状態計算,および非線形光学特性評価を改善します.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

関連する実験動画

Last Updated: Feb 20, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

科学分野:

コンピューティング・ケミストリー
量子化学とは,量子化学である.
理論化学理論化学について

背景:

自然軌道機能理論は,電子構造計算のための強力な枠組みを提供します.
これらの計算のための既存のソフトウェアには,高度な機能や効率的なアルゴリズムが欠けている可能性があります.
分子特性,特に非線形光学反応の正確な計算は,材料科学と薬剤開発において極めて重要です.

研究の目的:

ドノスティア自然軌道機能 (DoNOF) ソフトウェアの第2バージョンを導入する.
オープンソースの自然軌道機能計算の能力を強化する.
非線形光学応答を含む分子特性の計算のためのソフトウェアのユーティリティを拡張する.

主な方法:

より迅速な収束のために,改善された最適化アルゴリズムの実装.
興奮状態の計算とアビニシオ分子動力学のモジュールの開発.
libcintライブラリと統合して,効率的な積分計算を行う.
非線形光学特性評価のための有限フィールドのRomberg-Richardsonスキームの含有.

主要な成果:

DoNOF 2.0は,コンピューティング効率と安定性を向上させています.
ソフトウェアは現在,興奮状態計算や分子動力学などの高度な機能をサポートしています.
静的および上位階のハイパーポラライザビリティの正確な計算は,今や可能である.

結論:

DoNOF 2.0は,オープンソースの計算化学ソフトウェアの重要な進歩を表しています.
強化された機能により,分子電子構造と性質のより包括的な研究が可能になります.
このリリースは,非線形光学現象の正確な予測を必要とする分野での研究を促進します.