Introduction to Computational Chemistry Using the NUITNS Simulation Toolkit in nanoHUB

Explore computational chemistry using the NUITNS simulation toolkit in this 45-minute webinar presented by Dr. Tomekia Simeon from Northwestern University. Learn how to incorporate free online simulation resources from nanoHUB into undergraduate chemistry courses. Follow along with a hands-on demonstration of the NUITNS toolkit, designed for teaching nanoscience. Discover how to use computational chemistry assignments in various courses and research projects. Gain insights into studying the chemical and physical properties of endohedrally doped nanodiamonds using the QC-Lab interface. Perfect for educators interested in teaching chemistry with nanoHUB tools, regardless of computational chemistry background. Access the NUITNS tool and related resources through the provided nanoHUB links.

Introduction to computational chemistry using the NUITNS simulation toolkit in nanoHUB
About me
Dillard University
Background
Motivation
Courses & research projects incorporating nanoHUB.org
Introduction to NUITNS
Figure 4. NUINTS application window
Getting Started
Figure 6. The NUITNS link
Figure 4. The NUITNS application window
Physical Chemistry Labs apart NUITNS
Chemical and Physical properties of endohedrally doped nanodiamonds
Objective
Introduction
Nanodiamonds
Studied Complexes for this exercise
Scheme 1
QC-Lab Interface
QC-Lab Interface
Figure 8. Displaying the GUI for uploading atomic coordinates
Figure 9. Defining the chemical model: charge and spin multiplicity
Figure 10. Complete the description of the system
Figure 11. Structural model for the neutral C20H20@O complex
Figure 12. Complete the description of the system
Figure 13. Structure of the particle C20H20@O complex
Figure 14. Output log showing the converged FINAL R-PM3 ENERGY
Figure 15. Atomic charge population analysis of the C20H20@O particle
Coordinates
Lets get started