Tools (1-8 of 8)

1. ab initio simulations with ORCA

   28 Jul 2015 | | Contributor(s):: nicolas onofrio, Alejandro Strachan

   ab initio and density functional theory calculations dedicated to molecular systems

2. CNDO/INDO

   09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers

   Semi-empirical Molecular Orbital calculations.

3. MIT Atomic-Scale Modeling Toolkit

   15 Jan 2008 | | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley

   Tools for Atomic-Scale Modeling

4. Northwestern University Initiative for Teaching Nanoscience

   12 Aug 2008 | | Contributor(s):: Baudilio Tejerina

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

5. QC-Lab

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

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

6. Theoretical Electron Density Visualizer

   01 Jul 2008 | | Contributor(s):: Baudilio Tejerina

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

7. UV/Vis Spectra simulator

   04 Mar 2008 | | Contributor(s):: Baudilio Tejerina

   This tool computes molecular electronic spectra.

8. Valence Shell Electron Pair Repulsion simulator

   06 Dec 2009 | | Contributor(s):: Baudilio Tejerina

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