在量子时代对化学理解的不断发展的追求
Shubin Liu1,2
1Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420, United States.
Journal of chemical theory and computation
|October 9, 2025
概括
化学理解正在超越物理定律的发展,像反应性这样的新兴概念是关键. 使用机器学习和量子计算的新方法,以及层次模型,为更深入的见解提供未来的路线图.
科学领域:
- 理论和计算化学.理论和计算化学.
- 量子力学及其不断变化的作用.
背景情况:
- 传统的方法,如价值键理论,分子轨道理论和密度函数理论,长期以来形成了该领域的基础.
- 机器学习 (ML) 和量子计算 (QC) 的出现为化学表示和理解提供了新的范式.
研究的目的:
- 为了检查化学理解在过去一个世纪的演变.
- 探索新兴化学概念如何将理论与理解联系起来.
- 提出一种从基本理论中提取化学理解的总体方案.
主要方法:
- 通过本体学,认识论和出现的镜头进行分析.
- 开发一个方案,从基本的理论变量中获得化学理解.
- 将该计划扩展到深度学习和量子计算.
主要成果:
- 化学概念 (例如,芳香性,反应性) 是新兴的,不能仅仅归结为物理.
- 层次模型被提出为一个新的平台,用于整合抽象和捕捉新出现的行为.
- 建议从ML和QC收集化学理解的路线图.
结论:
- 化学理解的未来需要一个认识论的转变,拥抱概念的多元化和适应性.
- 更深入地理解分子系统的多层本体结构至关重要.
- 层次建模为概念创新提供了一条超越传统多尺度建模的途径.
相关概念视频
The Quantum-Mechanical Model of an Atom
56.5K
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.
56.5K
Emission Spectra
75.6K
When solids, liquids, or condensed gases are heated sufficiently, they radiate some of the excess energy as light. Photons produced in this manner have a range of energies, and thereby produce a continuous spectrum in which an unbroken series of wavelengths is present.
75.6K
The Bohr Model
80.2K
Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as the...
80.2K
The de Broglie Wavelength
32.9K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
32.9K
The Wave Nature of Light
60.8K
The nature of light has been a subject of inquiry since antiquity. In the seventeenth century, Isaac Newton performed experiments with lenses and prisms and was able to demonstrate that white light consists of the individual colors of the rainbow combined together. Newton explained his optics findings in terms of a "corpuscular" view of light, in which light was composed of streams of extremely tiny particles traveling at high speeds according to Newton's laws of motion.
60.8K
The Atomic Theory of Matter
126.6K
The earliest recorded discussion of the basic structure of matter comes from ancient Greek philosophers. Leucippus and Democritus argued that all matter was composed of small, finite particles that they called atomos, meaning “indivisible.” Later, Aristotle and others came to the conclusion that matter consisted of various combinations of the four “elements” — fire, earth, air, and water — and could be infinitely divided. Interestingly, these philosophers...
126.6K


