Search for: All records | NSF Public Access

Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

Data-Driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory

https://doi.org/10.1021/acs.jpclett.3c01382

Jones, Grier M.; Li, Run R.; DePrince, A. Eugene; Vogiatzis, Konstantinos D. (July 2023, The Journal of Physical Chemistry Letters)

Full Text Available
Molecular Representations for Machine Learning

Jones, Grier M; Story, Brittany; Maroulas, Vasileios; Vogiatzis, Konstantinos D (May 2023, American Chemical Society)

This primer helps the reader understand the basic categories of molecular representations and provides computational tools to generate molecular descriptors in each of these categories. After reading this primer, you will be able to use various methods to generate machine and/or human interpretable representations of molecular systems for inputs to machine learning models or for general chemical data science applications.
more » « less
Full Text Available
Data-driven ligand field exploration of Fe( iv )–oxo sites for C–H activation

https://doi.org/10.1039/D2QI01961B

Jones, Grier M.; Smith, Brett A.; Kirkland, Justin K.; Vogiatzis, Konstantinos D. (February 2023, Inorganic Chemistry Frontiers)

We have explored the ligand topology of high-valent Fe(iv)–oxo complexes for screening a large molecular database with machine learning.
more » « less
Full Text Available