BioMOCA Suite

04 Feb 2008 | Tools | Contributor(s): David Papke, Reza Toghraee, Umberto Ravaioli, Ankit Raj

Simulates ion flow through a channel.

https://nanohub.org/resources/BMCsuite

CNDO/INDO

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

Semi-empirical Molecular Orbital calculations.

https://nanohub.org/resources/CNDO

MIT Atomic Scale Modeling Toolkit

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

Tools for Atomic Scale Modeling

https://nanohub.org/resources/ucb_compnano

Northwestern University Initiative for Teaching Nanoscience

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

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

https://nanohub.org/resources/nuitns

Quasicontinuum Method

17 May 2012 | Tools | Contributor(s): Ron Earle Miller, Ellad B Tadmor

Coupled molecular statics and finite element simulation of deformation in crystalline solids

https://nanohub.org/resources/qcmethod

Theoretical Electron Density Visualizer

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

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

https://nanohub.org/resources/tedvis

UV/Vis Spectra simulator

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

This tool computes molecular electronic spectra.

https://nanohub.org/resources/uvspec

Valence Shell Electron Pair Repulsion simulator

06 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.

https://nanohub.org/resources/vsepr