化学
透视图(图形)
量子化学
分子
计算化学
纳米技术
有机化学
超分子化学
材料科学
人工智能
计算机科学
标识
DOI:10.1515/pac-2025-0476
摘要
Abstract Calculating the wave function and the properties of a molecule in solution is a common procedure today that can be performed with a variety of methods. However, the study of solvated systems did not begin with the establishment of the Schrodinger equation in 1926 and the development of the first methods in computational chemistry. In fact, it took until 1973 to see the first self-consistent field equations that included the electrostatic potential of the solvent. It took another two decades for computational methods and solvent models to become consolidated, with an explosion of applications in the 1990s. This article briefly describes that fascinating story.
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