Quantum chemistry of molecules in solution. A brief historical perspective

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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Publication Details

Journal
Pure and Applied Chemistry
Published
2025-05-22
DOI
https://doi.org/10.1515/pac-2025-0476
Citations
3
Primary Topic
Various Chemistry Research Topics
Type
article
Field-Weighted Citation Impact
5.26
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article

Quantum chemistry of molecules in solution. A brief historical perspective

Manuel F. Ruiz‐López
3 citations
Pure and Applied Chemistry
Various Chemistry Research Topics
5.26
article

Quantum chemistry of molecules in solution. A brief historical perspective

Manuel F. Ruiz‐López
article en
3 citations

Abstract

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.

Pure and Applied ChemistryVol. 97(9)
Centre National de la Recherche Scientifique (FR), Laboratoire de Physique et Chimie Théoriques, Université de Lorraine (FR)
Openalex Percentile: Top 5%
Various Chemistry Research Topics
5.26
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Quantum chemistry of molecules in solution. A brief historical perspective — Manuel F. Ruiz‐López · Pure and Applied Chemistry (2025) | TGRS Research Map | TGRS