Teaching Materials (1-11 of 11)

1. A Guide to the MIT Atomic Scale Modeling Toolkit for nanoHUB.org

   Teaching Materials | 22 Nov 2022 | Contributor(s):: Enrique Guerrero

   This document is a guide to the Quantum ESPRESSO application within the >MIT Atomic Scale Modeling Toolkit The guide was designed to be presented as part II of the nanoHUB seminar “A condensed matter physics class and a Course-based Undergraduate Research Experience (CURE) with the MIT...

2. 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:...

3. CHEM 870 Tutorials 1-5: Solution Sets

   Teaching Materials | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

   These solution sets for the tutorials are available to qualified instructors/educators, please join the group Chemistry Instructors for access.

4. Cadmium Selenide Synthesis, Characterization and Modeling

   Teaching Materials | 22 Oct 2021 | Contributor(s):: Shelby Hatch, Evan R. Trivedi, Baudilio Tejerina, George C. Schatz

   This is a combined experiment/computational lab in which cadmium selenide quantum dot nanoparticles are synthesized, their spectra are studied, and the results are modeling using the CNDO/INDO semiempirical electronic structure code. Synthesis and Size Dependent Properties of CdSe Quantum...

5. 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.

6. 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.

7. Binding and electronic structure of Si with density functional theory

   Teaching Materials | 12 Jul 2019 | Contributor(s):: David M Guzman, Alejandro Strachan

   In this tutorial you will use density functional theory to explore:Binding energy of crystalline siliconElectronic structure, development of its band structureExplore the development of the bandgap

8. 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...

9. OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules

   Teaching Materials | 21 Feb 2015 | Contributor(s):: Alejandro Strachan

   In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to compute energy as a function of bond distance and extract the equilibrium bond distance and bond...

10. OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule

    Teaching Materials | 21 Feb 2015 | Contributor(s):: Alejandro Strachan

    In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for...

11. OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom

    Teaching Materials | 21 Feb 2015 | Contributor(s):: Alejandro Strachan

    In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure of the oxygen atom. The tutorial shows how to compute energy for the spin 1 (triplet) and spin 0 (singlet) states and analyze the exchange...