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Computational Chemistry: An Introduction to Molecular Dynamic Simulations
1.0 out of 5 stars
13 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...
4.0 out of 5 stars
02 Oct 2006 | Tools | Contributor(s): Wen-Dung Hsu, SeongJun Heo, Jing Xu, Susan Sinnott
Reactive Empirical Bond-Order (REBO) potential is a many-body expression optimized for modeling covalently bonded materials, such as carbon and silicon, in large-scale atomistic simulations
Molecular Workbench: An Interface to the Molecular World
5.0 out of 5 stars
31 Aug 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...
nano-Materials Simulation Toolkit
09 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
0.0 out of 5 stars
14 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...
1.5 out of 5 stars
14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules
Quantum Chemistry Part II
22 Nov 2005 | Online Presentations | Contributor(s): George C. Schatz
This tutorial will provide an overview of electronic structure calculations from a
chemist's perspective. This will include a review of the basic electronic structure
Chemistry of Molecular Monolayers
16 Feb 2005 | Online Presentations | Contributor(s): David Allara
Quantum Chemistry Part I
15 Feb 2005 | Online Presentations | Contributor(s): Mark A. Ratner
REBO Nanofluidics Exercise
09 Jun 2004 | Teaching Materials | Contributor(s): Susan Sinnott, Hetal Patel
Nanofluidics exercise showing the variation of energy and position
of methane and butane molecules flowing through an opened carbon
nanotube as the system temperature and the length of the...
Contacting Molecules - Chemistry in Molecular Electronics
12 Apr 2004 | Online Presentations | Contributor(s): Ilona Kretzschmar
The study of the basic electron transport mechanism through molecular systems has been made accessible by fabrication techniques that create metallic contacts to a small number of organic...