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相关概念视频

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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...
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Molecular Orbital Theory I02:35

Molecular Orbital Theory I

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Overview of Molecular Orbital Theory
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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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,...
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Metal-Ligand Bonds02:51

Metal-Ligand Bonds

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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
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Van der Waals Equation01:10

Van der Waals Equation

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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
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相关实验视频

Updated: Sep 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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来自全电子混合功能 DFT 计算的材料数据库

Akhil S Nair1,2, Lucas Foppa3, Matthias Scheffler3

  • 1The NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195, Berlin, Germany. nair@fhi-berlin.mpg.de.

Scientific data
|August 29, 2025
PubMed
概括

这项研究使用先进的混合功能计算引入了一个新的无机材料数据库. 这种资源提高了材料发现和人工智能 (AI) 模型预测材料属性的可靠性.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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相关实验视频

Last Updated: Sep 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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科学领域:

  • 计算材料科学
  • 材料信息学
  • 材料科学中的人工智能

背景情况:

  • 材料数据库对于发现具有增强性质的材料至关重要.
  • 目前的数据库经常使用通用梯度近似 (GGA),限制某些材料和属性的准确性.
  • 这种限制影响了在这些数据库上训练的人工智能 (AI) 模型的可靠性.

研究的目的:

  • 使用更准确的计算方法创建无机材料的综合数据库.
  • 评估氧化物的热力学和电化学稳定性,用于催化和能源应用.
  • 展示这个数据库对训练人工智能模型的有用性.

主要方法:

  • 创建一个包含7024种结构和组成不同的无机材料的数据库.
  • 在全电子代码 FHI 中实现的混合功能计算旨在创建数据库.
  • 在AI模型培训中采用确定独立性选和分散操作员 (SISSO) 方法.

主要成果:

  • 通过混合功能计算成功生成了7024种无机材料的新数据库.
  • 该数据库可以对氧化物的热力学和电化学稳定性进行可靠的评估.
  • 在训练人工智能模型进行材料属性预测时成功应用数据库.

结论:

  • 新的数据库采用混合功能计算,提高了材料发现的可靠性.
  • 这种资源对于评估催化和能源应用中的氧化物稳定性是有价值的.
  • 该数据库有助于开发更准确的材料科学人工智能模型.