Description

Teaching Materials (1-7 of 7)

1. 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.

2. 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.

3. 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...

4. Synthesis and Analysis of Silver/Gold Nanoparticles

   Teaching Materials | 01 May 2017 | Contributor(s):: Shelby Hatch, George C. Schatz

   This lab provides instructions for the synthesis of nanoscale silver colloidal particles along with questions to guide student thinking regarding the molecular-scale interactions between acids, bases, salts and sugar with the silver particles. A UV-Vis spectrophotometer (300-800 nm) is used to...

5. Molecular Modeling and Electronic Structure Calculations with QC-Lab

   Teaching Materials | 01 May 2017 | Contributor(s):: George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden

   This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool...

6. Learning Module: Chemical Lab Safety Rules

   Teaching Materials | 28 Apr 2016 | Contributor(s):: SCME NM

   The fabrication of micro and nano devices requires the use of several types of chemicals, both inert and hazardous.  This learning module provides the general safety rules for working in facilities and laboratories that use chemicals.  Through its activities, the learning module gives...

7. 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...