
MCW07 Electronic Level Alignment at MetalMolecule Contacts with a GW Approach
05 Sep 2007  Online Presentations  Contributor(s): Jeffrey B. Neaton
Most recent theoretical studies of electron transport in singlemolecule junctions rely on a Landauer approach, simplified to treat electronelectron interactions at a meanfield level within...
http://nanohub.org/resources/3094

MCW07 Modeling Chargingbased Switching in Molecular Transport Junctions
05 Sep 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...
http://nanohub.org/resources/3076

MIT AtomicScale Modeling Toolkit
24 Jan 2008  Tools  Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for AtomicScale Modeling
http://nanohub.org/resources/ucb_compnano

Molecular Modeling and Electronic Structure Calculations
01 May 2017  Teaching Materials  Contributor(s): George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden
This is a purely computational project that is concerned with using the nanoHUB tool QCLab to create and optimize molecules, and to study their spectroscopic and structural properties. The...
http://nanohub.org/resources/26454

Molecular Workbench: An Interface to the Molecular World
31 Aug 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
20 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
18 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
07 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
15 Apr 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