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相关概念视频

Continuous Charge Distributions01:17

Continuous Charge Distributions

6.9K
Imagine a bucket of water. It contains many molecules, of the order of 1026 molecules. Thus, although it contains discrete elements (molecules) at the microscopic level, macroscopically, it can be considered continuous. Small volume elements of water, infinitesimal compared to the bulk of the bucket's volume, still contain many molecules. Under this framework, quantized matter is approximated as continuous for practical purposes.
The electric charge can also be subjected to an analogical...
6.9K
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

17.0K
According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
17.0K
Formal Charges02:42

Formal Charges

32.7K
In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.
32.7K
The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

49.9K
To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the...
49.9K
Valence Bond Theory02:42

Valence Bond Theory

8.6K
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...
8.6K
Lewis Structures and Formal Charges02:19

Lewis Structures and Formal Charges

14.4K
Lewis symbols can be used to indicate the formation of covalent bonds, which are shown in Lewis structures—drawings that describe the bonding in molecules and polyatomic ions. The periodic table can be used to predict the number of valence electrons in an atom and the number of bonds that will be formed to reach an octet. Group 18 elements, such as argon and helium, have filled electron configurations and thus rarely participate in chemical bonding. However, atoms from group 17, such as...
14.4K

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相关实验视频

Updated: Jul 16, 2025

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
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DASH:为部分电荷分配提供基于注意力的动态子结构层次结构.

Marc T Lehner1, Paul Katzberger1, Niels Maeder1

  • 1Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.

Journal of chemical information and modeling
|September 22, 2023
PubMed
概括
此摘要是机器生成的。

我们开发了一种快速而准确的方法来使用图形神经网络 (GNN) 和基于注意力的新型动态子结构层次结构 (DASH) 来分配原子部分电荷. 这种方法可以无地集成到现有的分子建模工作流程中.

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科学领域:

  • 计算化学是一种计算化学.
  • 机器学习在化学中的应用
  • 分子建模分子建模

背景情况:

  • 准确的部分电荷对于分子模拟至关重要.
  • 现有的方法可能在计算上昂贵或缺乏通用性.
  • 图形神经网络 (GNN) 在预测分子性质方面表现有前途.

研究的目的:

  • 开发一种计算效率高,准确的方法来分配原子的部分电荷.
  • 创建一个软件独立的方法,与现有的参数化管道集成.
  • 为了利用GNN来改进分子电荷分配.

主要方法:

  • 一个图形神经网络 (GNN) 被训练使用量子力学 (QM) 计算来预测原子部分电荷.
  • 从GNN的注意值构建了一个基于注意力的动态子结构层次结构 (DASH).
  • DASH方法被整合到开放力场 (OpenFF) 参数化管道中.

主要成果:

  • DASH方法实现了与母GNN模型相同的准确性.
  • 该方法在部分充电分配中提供了显著的加快速度.
  • DASH是独立于软件的,可以轻松集成到现有的工作流程中.

结论:

  • DASH方法为原子部分电荷分配提供了强大,高效和准确的解决方案.
  • 实现,树和培训数据的开源可用性促进了采用.
  • 这项工作推进了分子参数化和计算化学领域.