MCW07 Modeling Charging-based Switching in Molecular Transport Junctions

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 …

https://nanohub.org/resources/3076

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

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 …

https://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.

https://nanohub.org/resources/nuitns

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 …

https://nanohub.org/resources/3726

Session 4: Discussion

20 Dec 2007 | Online Presentations

Discussion led by Mark Allendorf, Sandia National Laboratory.

https://nanohub.org/resources/3737

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 …

https://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.

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

[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 …

https://nanohub.org/resources/16703