
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
http://nanohub.org/resources/ucb_compnano

Molecular Workbench: An Interface to the Molecular World
25 Jun 2006  Downloads  Contributor(s): Charles Xie
The Molecular Workbench software is a free, opensource modeling and authoring program specifically designed for use in science education. Powered by a set of realtime molecular simulation...
http://nanohub.org/resources/1592

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.
http://nanohub.org/resources/nuitns

Perspectives on Computational Quantum Chemistry
20 Dec 2007  Online Presentations  Contributor(s): Martin P. HeadGordon
This presentation was one of 13 presentations in the oneday forum,
"Excellence in Computer Simulation," which brought together a broad
set of experts to reflect on the future of...
http://nanohub.org/resources/3726

The basics of quantum Monte Carlo
15 Jun 2007  Online Presentations  Contributor(s): Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton
Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. I explain quantum Monte Carlo in a way that should be accessible to someone who is somewhat...
http://nanohub.org/resources/2816

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.
http://nanohub.org/resources/tedvis

UV/Vis Spectra simulator
04 Mar 2008  Tools  Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
http://nanohub.org/resources/uvspec

[Illinois] PHYS466 2013: Atomic Scale Simulations
06 Feb 2013  Courses  Contributor(s): David M. Ceperley
Application of Monte Carlo and Molecular Dynamics techniques in primarily classical simulations to understand and predict properties of microscopic systems in materials science, physics, biology,...
http://nanohub.org/resources/16703