Teaching Materials (1-8 of 8)

1. Chemical and Physical Properties of Endohedrally Doped Nanodiamonds

   Teaching Materials | 09 Nov 2022 | Contributor(s):: Tomekia Simeon

   The semiempirical electronic structure Parametric Method 3 (PM3) at the nanoHUB.org website is introduced to the student in this assignment. In particular, this semiempirical method is applied to study dopant semiconductor materials intercalated in two types of nanodiamond (ND) complexes:...

2. Retinal Isomerization

   Teaching Materials | 28 May 2021 | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano

   In this project you will use QC-Lab to examine the isomerization thermodynamics for a number of electronic structure methods and basis sets.

3. Optical and Thermodynamic Properties of Gold Metal Nanoparticles - Effect of Chemical Functionalization

   Teaching Materials | 27 May 2021 | Contributor(s):: Baudilio Tejerina, George C. Schatz, Marcelo Carignano

   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 discrete molecular systems such as pyridine.

4. Carbon Nanotube Fracture

   Teaching Materials | 27 May 2021 | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano

   Due to their mechanical properties, carbon nanotubes (CNTs) hold promise as nanoreinforcements in a variety of composites. As a result, numerous theoretical and experimental studies have been performed in order to understand the behavior of CNTs under axial tension. Whereas quantum mechanical...

5. ABINIT: First-Time User Guide

   Teaching Materials | 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...

6. Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.

   Teaching Materials | 06 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...

7. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

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   Teaching Materials | 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...

8. ECE 495N F07 Homework 1 (Lectures 1-6)

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   Teaching Materials | 17 Oct 2007 | Contributor(s):: Saptarshi Das