Tags: quantum chemistry

Tools (1-6 of 6)

  1. CNDO/INDO

    29 Feb 2008 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.

    http://nanohub.org/resources/CNDO

  2. Northwestern University Initiative for Teaching Nanoscience

    20 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina

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

    http://nanohub.org/resources/nuitns

  3. QC-Lab

    14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina

    Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

    http://nanohub.org/resources/qclab

  4. Theoretical Electron Density Visualizer

    07 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina

    TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

    http://nanohub.org/resources/tedvis

  5. UV/Vis Spectra simulator

    15 Apr 2008 | Tools | Contributor(s): Baudilio Tejerina

    This tool computes molecular electronic spectra.

    http://nanohub.org/resources/uvspec

  6. Valence Shell Electron Pair Repulsion simulator

    09 Dec 2009 | Tools | Contributor(s): Baudilio Tejerina

    This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.

    http://nanohub.org/resources/vsepr