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Updated: Sep 13, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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使用基于物理和机器学习的扩展来增强实证能量函数:修改的结构,动力学和光谱学

Kham Lek Chaton1, Markus Meuwly1,2

  • 1Department of Chemistry, University of Basel, Basel, Switzerland.

Journal of computational chemistry
|August 2, 2025
PubMed
概括

通过先进的静电模型来完善实证能量函数,可以提高化化合物的模拟精度. 调整范德瓦尔斯参数是达到实验误差范围内的结果的关键.

关键词:
静电学 静电学 静电学发展部队领域的发展.机器学习是机器学习.

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Work and Energy for Variable Forces

When an object is acted upon by a variable force, the amount of work done and the change in energy of the object can be more complex to calculate compared to when a constant force is applied. Work is the product of force and displacement, while energy is the capacity of a system to do work. When a constant force is applied to an object, the work done can be calculated as the product of the force and the distance moved in the direction of the force. However, when a variable force is applied, the...
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Kinetic energy is the ability of an object in motion to do work or enact change. It can take on many forms. For instance, water flowing down a waterfall has kinetic energy. In biological systems, particles of light travel and are absorbed by plants to create chemical energy. Animals consume the chemical energy and give off molecules that carry their scent through the air. They also generate kinetic energy when they run away from predators. Entire systems also possess kinetic energy, like the...
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