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ABINIT: First-Time User Guide
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09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley
This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss …
Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
06 May 2009 | Teaching Materials | Contributor(s): Baudilio Tejerina, George C. Schatz
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic …
How Chemical Engineers Will Save the World
26 Mar 2009 | Online Presentations | Contributor(s): William F. Banholzer
The world is facing massive challenges brought on by population growth, economic meltdowns, and environmental constraints. Scientific solutions are needed now more than ever. In this seminar, an …
nano-Materials Simulation Toolkit Quick Demo
18 Oct 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Demonstraton of the nanoHUB tool "nano-Materials Simulation Toolkit."
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.
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.
09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the …
Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
31 Jan 2008 | Online Presentations | Contributor(s): Oleg Prezhdo
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing …
Introduction to and Advances in Self-Healing Polymers
14 Jun 2007 | Online Presentations | Contributor(s): Gerald O. Wilson
The presenter briefly introduces the topic of Self-Healing Polymer research and continues to give a Survey of Ruthenium Metathesis Catalysts for Ring Opening Metathesis Polymerization-Based …
From Research to Learning in Chemistry through Visualization and Computation
17 May 2007 | Online Presentations | Contributor(s): Eric Jakobsson
Modern chemistry research and high school chemistry education are separated by institutional and geographical boundaries. As such, much of secondary chemistry education is still based on the periodic …
Simple Harmonic Oscillator
15 Feb 2007 | Online Presentations | Contributor(s): Heng Li
One of the most important model systems in quantum mechanics because a wide variaty of physical situations can be reduced to it either exactly or approximately. In particular, a system near an …
Particle in a Box
The particle in a box (or the infinite potential well) is a simple idealized system that is completely solved within quantun mechanics. The infinite potential well is a finite sized region in space …
24 Jul 2006 | Tools | Contributor(s): Eric F Darve, Artit Wangperawong, Kazutora Hayashida
Study hydrophobicity and how Lennard Jones particles cluster in a polar solvent
Molecular Orbital Theory
18 Dec 2006 | Teaching Materials | Contributor(s): Luis Emmanuel Bonilla
This is the seventh contribution from the students in the University of Texas at El Paso Molecular Electronics course given in the fall of 2006. Luis Bonilla and Abel Perez have designed a …
Computational Chemistry: An Introduction to Molecular Dynamic Simulations
08 Dec 2006 | Teaching Materials | Contributor(s): Shalayna Lair
This module gives a brief overview of computational chemistry, a branch of chemistry concerned with theoretically determining properties of molecules. The fundamentals of how to conduct a …
24 Jul 2006 | Tools | Contributor(s): Wen-Dung Hsu, SeongJun Heo, Jing Xu, Susan Sinnott
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 …
nano-Materials Simulation Toolkit
08 Aug 2006 | Tools | Contributor(s): Alejandro Strachan, Amritanshu Palaria, Ya Zhou, Janam Jhaveri
Molecular Dynamics simulations of nano-materials
Teaching approaches for including nanotechnology and other current topics in the undergraduate curriculum: Context, inquiry and authentic science practice
02 May 2006 | Online Presentations | Contributor(s): Gabriela C. Weaver
Topics in nanotechnology and nanoscience are unlikely to be found to any great extent in traditional instructional materials, including textbooks and laboratory manuals. While this may change in the …
nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies.