Issue 21, 2023

Theoretical and computational methodologies for understanding coordination self-assembly complexes

Abstract

This perspective highlights three theoretical and computational methods to capture the coordination self-assembly processes at the molecular level: quantum chemical modeling, molecular dynamics, and reaction network analysis. These methods cover the different scales from the metal–ligand bond to a more global aspect, and approaches that are best suited to understand the coordination self-assembly from different perspectives are introduced. Theoretical and numerical researches based on these methods are not merely ways of interpreting the experimental studies but complementary to them.

Graphical abstract: Theoretical and computational methodologies for understanding coordination self-assembly complexes

Article information

Article type
Perspective
Submitted
06 jan 2023
Accepted
04 apr 2023
First published
13 apr 2023
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2023,25, 14659-14671

Theoretical and computational methodologies for understanding coordination self-assembly complexes

S. Takahashi, S. Iuchi, S. Hiraoka and H. Sato, Phys. Chem. Chem. Phys., 2023, 25, 14659 DOI: 10.1039/D3CP00082F

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