Computational chemistry methods based on MNDO and tools for improving their accuracy

A summary of the history of MNDO-based methods will be given, followed by a description of the mechanisms involved in developing some of the current methods. To assist in this, a set of files illustrating the steps and procedures involved is provided in Supporting Material; hopefully these will be useful in facilitating the development of future methods.

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Publication Details

Journal
Journal of Molecular Modeling
Published
2026-03-13
DOI
https://doi.org/10.1007/s00894-026-06653-3
Primary Topic
Machine Learning in Materials Science
Type
article
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0.00
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article

Computational chemistry methods based on MNDO and tools for improving their accuracy

James J. P. Stewart
Journal of Molecular Modeling
Machine Learning in Materials Science
article

Computational chemistry methods based on MNDO and tools for improving their accuracy

James J. P. Stewart
article en

Abstract

A summary of the history of MNDO-based methods will be given, followed by a description of the mechanisms involved in developing some of the current methods. To assist in this, a set of files illustrating the steps and procedures involved is provided in Supporting Material; hopefully these will be useful in facilitating the development of future methods.

Journal of Molecular ModelingVol. 32(4)
St Mary's Hospital (AU)
Openalex Percentile: Top 24%
Machine Learning in Materials Science
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Computational chemistry methods based on MNDO and tools for improving their accuracy — James J. P. Stewart · Journal of Molecular Modeling (2026) | TGRS Research Map | TGRS