Quantum Chemistry in Solution: Fiftieth Anniversary
In this perspective, we briefly present the historical context in which, fifty years ago, dielectric continuum models were developed to incorporate solvent effects into quantum mechanical calculations. Since the first self‐consistent‐field equations including the solvent electrostatic potential (or...
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Veröffentlicht in: | Chemphyschem 2023-08, Vol.24 (15), p.e202300176-n/a |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | In this perspective, we briefly present the historical context in which, fifty years ago, dielectric continuum models were developed to incorporate solvent effects into quantum mechanical calculations. Since the first self‐consistent‐field equations including the solvent electrostatic potential (or reaction field) were reported in 1973, continuum models have become extremely popular in the computational chemistry community and are routinely used in a very wide range of applications.
The history of solvent continuum models in quantum chemistry goes back to 1973 and the development of the first self‐consistent‐field equations including the solvent response to the solute charge distribution. |
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ISSN: | 1439-4235 1439-7641 |
DOI: | 10.1002/cphc.202300176 |