What's New: Past Month

Teaching Materials feed

  1. Size and Scale Challenge Exercise

    12 Jan 2022 | Teaching Materials | Contributor(s):: Mariel Kolker, NACK Network

    Scale and size challenge where the student should order given items by there size.

  2. CHEM 870 Tutorial 1: Getting to know nanoHUB and Ab-initio Calculations

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

    The goal of these activities is for you to get comfortable with running electronic structure calculations. We will be using the ORCA GUI housed on nanoHUB to start. ORCA can be run from the command line too.

  3. CHEM 870 Tutorial 3: Gaussian, Charge Density and Spin Density

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

    There are many goals of this tutorial:To learn to run Gaussian, one of the most ubiquitous computational chemistry software packages in the world.To create text input files and submit simulations from the command line (like an old-school computational researcher), rather than relying on...

  4. CHEM 870 Tutorial 2: Exploring nanoHUB – Ionization Energies and Missing Correlation

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

    The goal of these activities is to explore more capabilities of nanoHUB, including calculating the ionization energy. In addition, you will learn to estimate the missing correlation energy in ab-initio Hartree-Fock calculations.See background information in slides from Lecture 6: Open Shell,...

  5. CHEM 870 Tutorial 4: Basis Sets, Geometry Optimization, and Configuration Interaction

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

    The main goal of these activities is to see the effect of the choice of basis set has on molecular geometry and bond strength (the dissociation energy). Including configuration interaction (or coupled-clusters) also improves a basis set, so is also explored in these activities.

  6. CHEM 870 Tutorial 6: Binding Energy, DFT, and CO2 Capture

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

    The main goal of these activities is to calculate the binding energy of CO2 to linker molecules in metal organic frameworks (MOFs). CO2 is a greenhouse gas. One necessary component of combating climate change is removing CO2 from the atmosphere. We will use density functional theory (DFT)...

  7. CHEM 870 Tutorial 5: Normal Modes and IR Spectroscopy

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

    The main goal of these activities is to calculate the infrared absorbance spectra of N2, O2, and CO2. CO2 is a green house gas, while the diatomics make up the majority of gases in our atmosphere. Much of this tutorial is taken from material and spectra (“Figure 2”) by Tom Shattuck at...