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相关概念视频

Metallic Solids02:37

Metallic Solids

18.4K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
18.4K
Complexation Equilibria: Factors Influencing Stability of Complexes01:09

Complexation Equilibria: Factors Influencing Stability of Complexes

366
In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...
366
Formation of Complex Ions03:45

Formation of Complex Ions

23.6K
A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
23.6K
Valence Bond Theory02:42

Valence Bond Theory

8.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.5K
Bonding in Metals02:32

Bonding in Metals

47.2K
Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”. 
47.2K
Metal-Semiconductor Junctions01:24

Metal-Semiconductor Junctions

343
The contact of metal and semiconductor can lead to the formation of a junction with either Schottky or Ohmic behavior.
Schottky Barriers
Schottky barriers arise when a metal with a work function (Φm) contacts a semiconductor with a different work function (Φs). Initially, electrons transfer until the Fermi levels of the metal and semiconductor align at equilibrium. For instance, if Φm > Φs, the semiconductor Fermi level is higher than the metal's before contact. The...
343

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Updated: Jun 25, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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对于多金属系统,自动状态与大局部活跃空间的交互.

Valay Agarawal1, Daniel S King1, Matthew R Hermes1

  • 1Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.

Journal of chemical theory and computation
|May 24, 2024
PubMed
概括
此摘要是机器生成的。

本研究介绍了一种自动化框架,用于定义局部化的活跃空间自我一致场 (LASSCF) 碎片和局部化的活跃空间状态交互 (LASSI) 模型空间. 新的LASSI[r,q]方法高效地汇聚到完全活跃空间配置交互 (CASCI) 极限,状态明显减少.

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

  • 量子化学 是一个量子化学.
  • 计算化学的计算化学
  • 电子结构理论 电子结构理论

背景情况:

  • 局部化活性空间自我一致场 (LASSCF) 方法将波函数分解为局部化的碎片.
  • 局部活跃空间状态相互作用 (LASSI) 通过哈密尔顿对角化重新引入了相关性.
  • 目前还不知道定义LASSCF片段和LASSI模型空间的最佳程序.

研究的目的:

  • 介绍一个自动化的框架,用于探索系统的融合模型空间在LASS.
  • 引入LASSI[r,q]方法,只需要用户定义的参数r和q.
  • 为了证明高效的融合到完整的活跃空间配置交互 (CASCI) 极限.

主要方法:

  • 开发了一个自动化框架,系统地探索LASSI的模型空间.
  • 介绍了LASSI[r,q]方法,由电子跳跃 (r) 和碎片基础函数 (q) 控制.
  • 当r和q接近无限时,该方法与CASCI趋同.

主要成果:

  • 对三甲氧中心复合物的数值测试显示,它们与CASCI极限的高效融合.
  • 与传统的CASCI相比,LASSI[r,q]需要4-10个数量级较少的状态.
  • 该框架为定义 LASSI 模型空间提供了一种系统和高效的方法.

结论:

  • 在电子结构计算中,LASSI[r,q]方法为CASCI提供了一个计算效率高的替代方案.
  • 这种自动化框架简化了对相关系统定义模型空间的过程.
  • 这种方法显著减少了准确计算所需的状态数量.