Introduction to Computational Chemistry Using the NUITNS Simulation Toolkit in nanoHUB

By Tomekia Simeon

Chemistry, Dillard University, New Orleans, LA

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In this seminar, Dr. Tomekia Simeon will describe how she has successfully used computational chemistry assignments in her undergraduate chemistry courses at Dillard University using nanoHUB’s free online simulation resources. After a demonstration where you can follow along using the NUITNS (Northwestern University Initiative for Teaching Nanoscience) toolkit in nanoHUB ( there will be time to ask questions about teaching with this toolkit and with nanoHUB in general.

This seminar is intended for anyone interested in teaching chemistry using nanoHUB tools, whether you have a computational chemistry background or not.

The exercise shown in this presentation can be found on nanoHUB at: Chemical and Physical Properties of Endohedrally Doped Nanodiamonds.


Tomekia Simeon

Tomekia Simeon, Ph.D., is a passionate Assistant Professor of Chemistry at Dillard University, as well as a K-12 and higher education STEM advocate. Tomekia received her bachelor’s degree in Chemistry at Tougaloo College before earning her Ph.D. in Physical Chemistry from Jackson State University. During her doctoral studies, she interned at NASA, Lawrence Livermore National Laboratories and with the 1985 Nobel Laureate in Chemistry, Jerome Karle, at the Office of Naval Research.


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  • Tomekia Simeon (2022), "Introduction to Computational Chemistry Using the NUITNS Simulation Toolkit in nanoHUB,"

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