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ABINIT: First-Time User Guide
09 Jun 2009 | | 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 the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...
Computational Chemistry: An Introduction to Molecular Dynamic Simulations
out of 5 stars
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...
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008 | | 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 importance of the starting guess and how to find or generate good initial structures. We also briefly...
Electro-deposition of Copper on a Filter Template for Growing Nanowires
30 Nov 2016 | | Contributor(s):: Francis Nguyen
This lab is designed to help students understand the electro-plating process of growing nanowires. This experiment will use an electro-plating process to transfer metal ions in a solution to a template to produce nanowires. The electric field in the solution carries these ions and deposits them...
Molecular Orbital Theory
18 Dec 2006 | | 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 presentation on molecular orbital theory for high school students.Abel Perez: I obtained my BS at Instituto...
13 Jan 2017 | | Contributor(s):: Darren Hayes, Nancy Healy
Many plastics are in our oceans due to pollution, including ocean dumping and land runoff. Sunlight and alkaline ocean water break these plastics down into small particles, many are nanoscale in size. These nanoparticles can easily enter our cells. Students examine if and how these...
Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
04 May 2009 | | 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 clusters and the interaction of the clusters with molecules such as pyridine. The reactivity of the...
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.