Quantum Chemistry for Engineers: Nanohub Nanoscience Projects

by Marcelo Carignano, , ,

Version 11
by (unknown)
Version 12
by (unknown)

Deletions or items before changed

Additions or items after changed

3 At Northwestern University we have developed curricular materials for teaching junior-level engineering students that include projects with an engineering emphasis. These projects use the '''NUITNS''' program package at nanohub.org, which is an integrated package for electronic structure computation and molecular property visualization. '''NUITNS''' provides a user environment where the interface for defining the nature of the calculations and for visualizing the results is straightforward enough that the students can focus on the physical content of their calculations, basically making quantum mechanics “come alive” for solving problems that have real-world connections.
6 '''NUITNS''' includes the following components:
8 -
* [https://nanohub.org/tools/qclab QC-Lab] : electronic structure calculations based on the GAMESS electronic structure program (also includes the macmolplt and Molden programs for building and display of molecules)
* [https://nanohub.org/tools/qclab QC-Lab] : electronic structure calculations based on the GAMESS electronic structure program (also includes the macMolPlt and Molden programs for building and display of molecules)
10 * [https://nanohub.org/resources/CNDO CNDO/INDO] : electronic structure calculations based on semiempirical methods
12 * [https://nanohub.org/resources/uvspec] UV-Spec: electronic structure and the prediction of electronic spectra based on semi-empirical methods
14 * [http://nanohub.org/resources/MolST] Molecular Structure Tracer: visualization of molecular structure
16 * [https://nanohub.org/resources/tedvis] Theoretical Visualization of Electron Density: visualization of electron density
23 a) the thermodynamics and thermochemistry associated with methanol, including studies of solvation effects and combustion modeling,
25 b) the optical and chemical properties of doped nanodiamonds (substitutional and endohedral doping effects for diamondoid structures)
27 c) retinal isomerization (calculating isomerization energies for chomophores involved in vision),
29 d) the structures and optical properties of silver nanoparticles (calculating electronic spectra of gold clusters as models of nanoparticles),
31 e) carbon nanotube mechanical properties (determining stress-strain behavior of individual carbon nanotubes).
35 Links to other documents:
37 1. Retinal isomerization project
39 2. Au nanoparticle spectrum project. Also included are four input files:
40 Au4_Tetrahedral.xyz, Au20.xyz, Au20_Py_Vertex.xyz, Au20_Py_Surface.xyz
42 3. Carbon nanotube mechanical property project