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