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Related Experiment Video

Updated: Jul 25, 2025

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

ONIOM meets : efficient, accurate, and robust multi-layer simulations across the periodic table.

Christoph Plett¹, Abylay Katbashev¹, Sebastian Ehlert²

¹Mulliken Center for Theoretical Chemistry, Universität Bonn, Beringstr. 4, 53115 Bonn, Germany. grimme@thch.uni-bonn.de.

Physical Chemistry Chemical Physics : PCCP

|June 28, 2023

Summary

Computational chemists can now study large molecular systems efficiently using the ONIOM method integrated with the xtb program. This approach combines quantum mechanics and molecular mechanics for accurate, cost-effective analysis of complex chemical structures.

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Published on: September 17, 2021

Area of Science:

Computational Chemistry
Quantum Chemistry
Molecular Mechanics

Background:

The computational treatment of large molecular structures is crucial in modern chemistry.
Efficient quantum chemical methods are essential for sophisticated investigations.
The ONIOM (Our own N-layered integrated molecular orbital and molecular mechanics) multi-layer scheme is a well-established approach.

Purpose of the Study:

To implement the ONIOM scheme within the xtb semi-empirical program package.
To apply this integrated method to challenging transition-metal complexes.
To elucidate reaction energies, geometry optimizations, and solvation effects in large metal-organic systems.

Main Methods:

Implementation of the ONIOM scheme into the xtb program.
Application of GFNn-xTB and GFNn-FF methods within the ONIOM framework.
Investigating metal-organic systems with up to several hundred atoms.

Main Results:

The ONIOM-xtb implementation enables the study of large molecular systems.
Accurate analysis of reaction energies, geometry optimizations, and solvation effects is achieved.
Computational costs are significantly reduced for large-scale investigations.

Conclusions:

An ONIOM-based combination of DFT, semi-empirical, and force-field methods is effective.
This approach drastically reduces computational costs for large systems.
The investigation of huge systems is enabled with minimal loss in accuracy.