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相关概念视频

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

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When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
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The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

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The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
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First Law: Particles in Two-dimensional Equilibrium01:18

First Law: Particles in Two-dimensional Equilibrium

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Recall that a particle in equilibrium is one for which the external forces are balanced. Static equilibrium involves objects at rest, and dynamic equilibrium involves objects in motion without acceleration; but it is important to remember that these conditions are relative. For instance, an object may be at rest when viewed from one frame of reference, but that same object would appear to be in motion when viewed by someone moving at a constant velocity.
Newton's first law tells us about...
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First Law: Particles in One-dimensional Equilibrium01:10

First Law: Particles in One-dimensional Equilibrium

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Newton's first law of motion states that a body at rest remains at rest, or if in motion, remains in motion at constant velocity, unless acted on by a net external force. It also states that there must be a cause for any change in velocity (a change in either magnitude or direction) to occur. This cause is a net external force. For example, consider what happens to an object sliding along a rough horizontal surface. The object quickly grinds to a halt, due to the net force of friction. If...
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Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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相关实验视频

Updated: Jun 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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基于物理的积极学习加速量子化学模拟.

Yi-Fan Hou1, Lina Zhang1, Quanhao Zhang1

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen University, Xiamen, Fujian 361005, China.

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概括
此摘要是机器生成的。

我们开发了一个端到端的积极学习 (AL) 协议,以创建强大的,数据效率高的机器学习潜力,用于量子化学模拟. 这种方法显著减少了计算时间和人类的努力,加速了科学发现.

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相关实验视频

Last Updated: Jun 13, 2025

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科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 机器学习 机器学习

背景情况:

  • 机器学习潜力 (MLP) 加快了量子化学模拟,但通常需要大量的努力,缺乏稳定性.
  • 主动学习 (AL) 常用于构建MLP,但现有的方法可能资源密集,需要大量的人类干预.

研究的目的:

  • 引入一个端到端主动学习 (AL) 协议,用于构建强大且数据效率高的机器学习潜力.
  • 尽量减少人类干扰,时间和资源投资,开发精确的模拟潜力.

主要方法:

  • 训练数据点的物理信息采样.
  • 自动选择初始数据集.
  • 对模型可靠性的不确定性量化.
  • 收监测以确保潜在的稳定性.

主要成果:

  • 通过分子动力学模拟振动光谱的应用来证明协议的多功能性.
  • 成功地对一个关键的生物化学分子进行了符合性搜索.
  • 阐明了迪尔斯-阿尔德反应的时间解析机制.
  • 使用高性能计算,模拟开发时间从几周减少到几天.

结论:

  • 开发的端到端AL协议使机器学习潜力的高效和稳健构建成为可能.
  • 这种方法显著加速复杂的化学模拟,使先进的计算方法更容易获得.