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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Quantum Chemistry in Solution: Fiftieth Anniversary.

Manuel F Ruiz-López¹, Jean-Louis Rivail¹

¹Laboratoire de Physique et Chimie Théoriques, UMR CNRS 7019, University of Lorraine, CNRS, BP 70239, 54506, Vandoeuvre-lès-Nancy, France.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry

|June 29, 2023

Summary

Dielectric continuum models, developed 50 years ago, incorporate solvent effects into quantum mechanics. These models are now widely used in computational chemistry for diverse applications.

Keywords:

continuum models intermolecular interactions quantum chemistry self-consistent-reaction-field equations solvent effects

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Area of Science:

Computational Chemistry
Quantum Mechanics
Physical Chemistry

Background:

Dielectric continuum models were developed 50 years ago.
These models address solvent effects in quantum mechanical calculations.
Continuum models have seen widespread adoption in computational chemistry.

Purpose of the Study:

To provide historical context for dielectric continuum models.
To highlight the significance of these models in computational chemistry.
To review their routine use in various applications.

Main Methods:

Review of historical development of dielectric continuum models.
Discussion of self-consistent-field equations incorporating solvent effects.
Examination of the evolution and application of these models.

Main Results:

Dielectric continuum models were first introduced 50 years ago.
The first self-consistent-field equations with solvent effects were reported in 1973.
These models are now a standard tool in computational chemistry.

Conclusions:

Continuum models have a rich history spanning 50 years.
Their integration into quantum mechanical calculations has been highly successful.
These models are essential for a wide range of computational chemistry applications.