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.
Authors
- James J. P. Stewart
Institutions
- St Mary's Hospital (AU)
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
- Field-Weighted Citation Impact
- 0.00