Tools (1-8 of 8)

1. MIT Atomic-Scale Modeling Toolkit

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

   Tools for Atomic-Scale Modeling

2. ab initio simulations with ORCA

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

   ab initio and density functional theory calculations dedicated to molecular systems

3. Valence Shell Electron Pair Repulsion simulator

   Tools | 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.

4. Northwestern University Initiative for Teaching Nanoscience

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

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

5. Theoretical Electron Density Visualizer

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

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

6. UV/Vis Spectra simulator

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

   This tool computes molecular electronic spectra.

7. CNDO/INDO

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

   Semi-empirical Molecular Orbital calculations.

8. QC-Lab

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

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