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

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.5K
VSEPR Theory for Determination of Electron Pair Geometries
34.5K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.8K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.8K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

43.0K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
43.0K
UV–Vis Spectroscopy of Conjugated Systems01:32

UV–Vis Spectroscopy of Conjugated Systems

7.1K
Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent...
7.1K

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

Exploring quantum active learning for materials design and discovery.

Physical chemistry chemical physics : PCCP·2026
Same author

In-Plane Graphene Moieties Embedded in Carbon Nitride Extend Conjugation, Narrow the Electronic Bandgap, and Generate a 10-fold Enhancement in Visible Light-Driven Photoelectrochemical Performance.

ACS applied materials & interfaces·2026
Same author

Seeking metal-organic frameworks for hydrogen storage using classical and quantum active learning.

Physical chemistry chemical physics : PCCP·2025
Same author

First-principles investigation of a two-dimensional magnesium carbide monolayer: tunable bandgap, light carriers, and strain-induced topological and semiconductor-to-metal transitions.

Physical chemistry chemical physics : PCCP·2025
Same author

Janus group V1B-based pnictogen-halide monolayers: a new class of multifunctional quantum materials from first-principles predictions.

Physical chemistry chemical physics : PCCP·2025
Same author

A new highly stable multifunctional two-dimensional Si<sub>2</sub>BN monolayer quantum material with a direct bandgap predicted by density functional theory.

Physical chemistry chemical physics : PCCP·2024

相关实验视频

Updated: Jul 21, 2025

Picometer-Precision Atomic Position Tracking through Electron Microscopy
15:04

Picometer-Precision Atomic Position Tracking through Electron Microscopy

Published on: July 3, 2021

7.4K

材料预测中的量子机器学习:关于ABO3矿结构的案例研究

Mosayeb Naseri1,2, Sergey Gusarov3, D R Salahub1

  • 1Department of Chemistry, Department of Physics and Astronomy, CMS - Center for Molecular Simulation, IQST - Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, Alberta T2N 1N4, Canada.

The journal of physical chemistry letters
|July 27, 2023
PubMed
概括

量子机器学习 (QML) 通过混合方法有效识别矿材料. 这种量子计算方法对材料科学发现有希望,即使数据有限.

更多相关视频

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
11:54

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

Published on: February 8, 2018

10.3K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

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

Published on: October 12, 2019

7.7K

相关实验视频

Last Updated: Jul 21, 2025

Picometer-Precision Atomic Position Tracking through Electron Microscopy
15:04

Picometer-Precision Atomic Position Tracking through Electron Microscopy

Published on: July 3, 2021

7.4K
Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
11:54

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

Published on: February 8, 2018

10.3K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

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

Published on: October 12, 2019

7.7K

科学领域:

  • 材料科学 材料科学 材料科学
  • 量子计算是一种量子计算.
  • 机器学习 机器学习

背景情况:

  • 材料的发现和选对于科学进步至关重要.
  • 量子机器学习 (QML) 为复杂的科学问题提供了一个新的计算范式.
  • 识别特定的材料结构,如矿,对于各种应用是必不可少的.

研究的目的:

  • 引入和评估混合经典-量子机器学习模型来分类ABO3化合物.
  • 评估变量量子分类器在识别简单矿结构中的有效性.
  • 证明QML在材料科学分类任务中具有有限数据集的潜力.

主要方法:

  • 开发一种混合经典-量子机器学习模型.
  • 使用一个在397个ABO3化合物的数据集上训练的变量量子分类器.
  • 采用特征相关性分析来优化QML系统.

主要成果:

  • 该QML系统在培训数据上实现了88%的准确性.
  • 在未见的测试数据上获得了87%的准确性.
  • 该模型成功地在ABO3数据集中识别了简单的矿结构.

结论:

  • 质量ML,特别是混合方法,显示了材料科学分类的巨大潜力.
  • 这项研究强调了QML的有效性,即使训练数据有限.
  • 量子计算为材料调查和发现提供了增强的能力.