Introduction to Computational Chemistry Using the NUITNS Simulation Toolkit in nanoHUB

Introduction to Computational Chemistry Using the NUITNS Simulation Toolkit in nanoHUB

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Scheme 1

18 of 30

18 of 30

Scheme 1

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Introduction to Computational Chemistry Using the NUITNS Simulation Toolkit in nanoHUB

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

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