Find information on common issues.
Ask questions and find answers from other users.
Suggest a new site feature or improvement.
Check on status of your tickets.
MCW07 Modeling Charging-based Switching in Molecular Transport Junctions
Ranking is calculated from a formula comprised of user reviews and usage data. Learn more ›
23 Aug 2007 | Online Presentations | Contributor(s): Sina Yeganeh, Misha Galperin, Mark A. Ratner
We will discuss several proposed explanations for the switching and negative differential resistance behavior seen in some molecular junctions. It is shown that a proposed polaron model is …
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
Molecular Workbench: An Interface to the Molecular World
25 Jun 2006 | Downloads | Contributor(s): Charles Xie
The Molecular Workbench software is a free, open-source modeling and authoring program specifically designed for use in science education. Powered by a set of real-time molecular simulation engines …
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.
Perspectives on Computational Quantum Chemistry
20 Dec 2007 | Online Presentations | Contributor(s): Martin P. Head-Gordon
This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational …
Session 4: Discussion
20 Dec 2007 | Online Presentations
Discussion led by Mark Allendorf, Sandia National Laboratory.
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 familiar …
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.
UV/Vis Spectra simulator
04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
[Illinois] PHYS 466: Atomic Scale Simulations
03 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, and …
nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies.