Support

Support Options

Submit a Support Ticket

 

Computational Chemistry: An Introduction to Molecular Dynamic Simulations

By Shalayna Lair

University of Texas at El Paso

See also

No results found.

Published on

Abstract

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 the difficulty of dealing with nanosized materials, computational modeling has become an important characterization tool in nanotechnology.

Bio

Shalayna Lair is a Ph.D. candidate in Materials Science and Engineering at The University of Texas at El Paso. She obtained both her undergraduate and Master's degrees at UTEP. Her research is concerned with looking at energetic trends in ab initio simulations of double-walled carbon nanotubes.

References

Chem Viz at http://www.shodor.org/chemviz/basis/students/introduction.html

D. YOUNG, in "Computational Chemistry, A Practical Guide for Applying Techniques to Real World Problems" (Wiley-Interscience, New York, 2001).

J. SIMMONS, in "An Introduction to Theoretical Chemistry" (Cambridge Press, Cambridge, 2003).

J. B. FORESMAN AND æ. FRISCH, in "Exploring Chemistry with Electronic Structure Methods, 2nd Edition" (Gaussian, Inc., Pittsburgh, PA, 1996).

Cite this work

Researchers should cite this work as follows:

  • Shalayna Lair (2006), "Computational Chemistry: An Introduction to Molecular Dynamic Simulations," http://nanohub.org/resources/2088.

    BibTex | EndNote

Tags

No classroom usage data was found. You may need to enable JavaScript to view this data.

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.