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

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Introduction to computational chemistry using the NUITNS simulation toolkit in nanoHUB