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関連する概念動画

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

48.9K
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

4.5K
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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関連する実験動画

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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全電子ハイブリッド機能 DFT 計算からの材料データベース

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
まとめ
この要約は機械生成です。

この研究は,高度なハイブリッド機能計算を用いた新しい無機材料データベースを導入します. このリソースは,材料の性質を予測するための材料発見と人工知能 (AI) モデルの信頼性を向上させます.

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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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関連する実験動画

Last Updated: Sep 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

  • コンピュータ材料科学
  • 材料情報学
  • 材料科学における人工知能

背景:

  • 材料のデータベースは 強化された特性を持つ材料を発見するのに不可欠です
  • 現在のデータベースでは,一般的なグラデント近似法 (GGA) を用いて,特定の材料や性質の精度を制限しています.
  • この制限は,これらのデータベースで訓練された人工知能 (AI) モデルの信頼性に影響します.

研究 の 目的:

  • より正確な計算方法を使用して,無機物質の包括的なデータベースを作成します.
  • 酸化物の熱力学および電気化学的安定性を,触媒およびエネルギー用途で評価する.
  • このデータベースがAIモデルを訓練する際の有用性を示します.

主な方法:

  • 構造と組成が異なる7024の無機物質を含むデータベースの作成
  • 全電子コード FHI で実装されたハイブリッド機能計算を使用して,データベースの作成を目指します.
  • AIモデルのトレーニングに確実な独立性スクリーニングと分散化オペレーター (SISSO) のアプローチを使用します.

主要な成果:

  • ハイブリッド機能的計算を使用して,7024の無機材料の新しいデータベースが成功しました.
  • このデータベースは,酸化物の熱力学および電気化学的安定性を信頼できる評価を可能にします.
  • マテリアルプロパティの予測のためのAIモデルのトレーニングにデータベースの成功例を示した.

結論:

  • ハイブリッド機能計算で構築された新しいデータベースは,材料発見の信頼性を高めます.
  • このリソースは,触媒とエネルギーアプリケーションにおける酸化物の安定性を評価するのに価値があります.
  • このデータベースは,材料科学のためのより正確なAIモデルの開発を容易にする.