Tags: chemistry

Resources (41-51 of 51)

  1. Computational Chemistry: An Introduction to Molecular Dynamic Simulations

    08 Dec 2006 | | 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 computational project are discussed as well as the variety of different models that can be used. Because of...

  2. REBO

    24 Jul 2006 | | 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

  3. Molecular Workbench: An Interface to the Molecular World

    25 Jun 2006 | | 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 that compute and visualize the motion of particles interacting through force fields, in both 2D...

  4. nano-Materials Simulation Toolkit

    08 Aug 2006 | | Contributor(s):: Alejandro Strachan, Amritanshu Palaria, Ya Zhou, Janam Jhaveri

    Molecular Dynamics simulations of nano-materials

  5. Teaching approaches for including nanotechnology and other current topics in the undergraduate curriculum: Context, inquiry and authentic science practice

    02 May 2006 | | Contributor(s)::

    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 future, it would be useful for today's undergraduate classroom to make use of teaching approaches...

  6. QC-Lab

    14 Feb 2006 | | Contributor(s):: Baudilio Tejerina

    Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

  7. Quantum Chemistry Part II

    08 Jul 2004 | | Contributor(s):: George C. Schatz

    This tutorial will provide an overview of electronic structure calculations from achemist's perspective. This will include a review of the basic electronic structuretheories.

  8. Chemistry of Molecular Monolayers

    09 Jul 2003 | | Contributor(s)::

    Chemistry of Molecular Monolayers

  9. Quantum Chemistry Part I

    08 Jul 2004 | | Contributor(s):: Mark Ratner

    This tutorial will provide an overview of electronic structure calculations from achemist's perspective. This will include a review of the basic electronic structuretheories.

  10. REBO Nanofluidics Exercise

    10 May 2006 | | Contributor(s):: Susan Sinnott, Hetal Patel

    Nanofluidics exercise showing the variation of energy and positionof methane and butane molecules flowing through an opened carbonnanotube as the system temperature and the length of the nanotubeare varied.

  11. Contacting Molecules - Chemistry in Molecular Electronics

    12 Apr 2004 | | Contributor(s)::

    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 molecules. In my talk, I will discuss some of the groundbreaking discoveries such as the measurement of the...