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相关概念视频

π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.1K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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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...
900
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.3K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
1.3K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.0K
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...
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NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

1.3K
The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
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Linear Approximation in Frequency Domain01:26

Linear Approximation in Frequency Domain

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Linear systems are characterized by two main properties: superposition and homogeneity. Superposition allows the response to multiple inputs to be the sum of the responses to each individual input. Homogeneity ensures that scaling an input by a scalar results in the response being scaled by the same scalar.
In contrast, nonlinear systems do not inherently possess these properties. However, for small deviations around an operating point, a nonlinear system can often be approximated as linear....
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相关实验视频

Updated: Jun 17, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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通过机器学习加速计算电子 - 声波合强度.

Yang Zhong1,2, Shixu Liu1,2, Binhua Zhang1,2

  • 1Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai, China.

Nature computational science
|August 8, 2024
PubMed
概括

我们开发了一个机器学习框架,快速计算电子声波合 (EPC),这对于材料性能至关重要. 这种方法在保持精度的同时显著加快计算速度,使得对复杂材料的新见解成为可能.

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相关实验视频

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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科学领域:

  • 凝聚物质物理学 凝聚物质物理学
  • 材料科学 材料科学 材料科学
  • 计算化学的计算化学

背景情况:

  • 电子音声合器 (EPC) 对材料特性,如电传输和超导性至关重要.
  • 对EPC的第一原则计算在计算上是昂贵的,特别是对于大型系统或高级功能.

研究的目的:

  • 引入一个机器学习 (ML) 框架,以加快EPC计算.
  • 为复杂材料和大型系统提供准确的EPC预测.

主要方法:

  • 利用等价图神经网络来预测基于原子轨道的哈密尔顿矩阵和梯度.
  • 根据这些预测,开发了一个ML框架来计算EPC.

主要成果:

  • 实现了与第一原则结果密切一致的EPC价值.
  • 计算效率提高了几个数量级.
  • 准确地预测了GaAs中的载体流动性,并复制了CsV3Sb5.5.的超导相图.

结论:

  • 机器学习框架为调查EPC相关现象提供了强大而有效的工具.
  • 展示了高级函数对于准确预测的重要性.
  • 能够研究以前用传统方法难以处理的复杂材料.