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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 …
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 …
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 …
REBO Nanofluidics Exercise
10 May 2006 | 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 nanotube …
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