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Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling.

Gregor N Simm¹, Paul L Türtscher¹, Markus Reiher¹

¹Laboratory of Physical Chemistry, ETH Zürich, Zürich, Switzerland.

Journal of Computational Chemistry

|February 7, 2020

Summary

This summary is machine-generated.

This study introduces a new automated algorithm for quantum chemical microsolvation, improving theoretical chemistry descriptions of liquid-phase systems. The method systematically accounts for solvent shell rearrangements, enhancing accuracy in chemical simulations.

Keywords:

automated procedures microsolvation quantum chemistry

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Area of Science:

Theoretical Chemistry
Computational Chemistry
Physical Chemistry

Background:

Solvation presents a significant challenge for accurately describing liquid-phase chemistry theoretically.
Existing methods like implicit solvation and molecular dynamics have limitations.
Quantum chemical microsolvation offers a promising avenue but requires systematic approaches.

Purpose of the Study:

To develop a systematic approach for quantum chemical microsolvation.
To introduce an automated protocol for microsolvation that includes conformational sampling.
To enhance the reliability of theoretical descriptions of solvation effects.

Main Methods:

Development of an algorithm for automated and rolling microsolvation of solutes.
Incorporation of explicit conformational sampling within the solvent shell.
Assessment of reliability by monitoring the statistical spread and average of observables.

Main Results:

An automated protocol for quantum chemical microsolvation was successfully implemented.
The method systematically accounts for solute conformational changes and solvent shell rearrangements.
Reliability was demonstrated through the analysis of observable evolution.

Conclusions:

The developed automated microsolvation protocol offers a more systematic and reliable approach to theoretical solvation studies.
This method improves the accuracy of quantum chemical descriptions of liquids.
It addresses key challenges in modeling solvation effects in chemical systems.