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Computational Chemistry: An Introduction to Molecular Dynamic Simulations

By Shalayna Lair

University of Texas at El Paso

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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.


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.


Chem Viz at

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).

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Researchers should cite this work as follows:

  • Shalayna Lair (2006), "Computational Chemistry: An Introduction to Molecular Dynamic Simulations,"

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