Northwestern University Initiative for Teaching Nanoscience

By Baudilio Tejerina

Northwestern University

This package allows users to study and analyze of molecular properties using various electronic structure methods.

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Version 1.2 - published on 18 Mar 2015

doi:10.4231/D3N58CM9R cite this

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Abstract

NUITNS reunites the electronic structure tools QC-Lab, INDO and UVSpect plus the visualization programs Molecular Structure Tracer (MolST) and Theoretical Electron Density Visualizer (TEDViz). Tanks to the fact that these programs share a common syntax in the data input -molecular geometry of the target system- NUITNS facilitates the study and analysis of the calculation. The molecular structure, i.e., the position of the nuclei and their connecting bonds, may be calculated from the electron density which is derived from the system's wave function. The molecular wave function may be obtained from DFT and ab-initio calculation using the tool QC-Lab. The study ab-initio of molecules becomes limited by the size of the system: either the number of atoms or the number of basis function and the Hamiltonian quickly overwhelm the computational resources making these theoretical methods technically impractical. The semiempirical methods provide an alternative to the study of large systems. In this realm, NUITNS serves two program: INDO and UVSpect.

Cite this work

Researchers should cite this work as follows:

  • Baudilio Tejerina (2015), "Northwestern University Initiative for Teaching Nanoscience," https://nanohub.org/resources/nuitns. (DOI: 10.4231/D3N58CM9R).

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Tags

  1. nanoelectronics
  2. chemistry
  3. computational chemistry
  4. computational electronics
  5. computational materials
  6. computational science/engineering
  7. education
  8. education/outreach
  9. energy levels
  10. energy states
  11. graphics
  12. MO theory
  13. molecular electronics
  14. molecular
  15. Molecular mechanism
  16. molecular orbital
  17. molecular simulations
  18. Molecules
  19. nanoparticles
  20. nanostructured surfaces
  21. nanotechnology general
  22. quantum chemistry
  23. quantum computing
  24. quantum mechanics
  25. semi-empirical methods
  26. visualization
  27. NCN@Northwestern Supported
  28. NCN Supported
  29. ab initio
  30. NCN@Northwestern Supported
  31. NCN Supported
  32. ab initio