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

    Online Presentations | 04 Sep 2022 | 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)...

  2. CHEM 870 Tutorial 01a: Getting to know nanoHUB and Ab-initio Calculations

    Online Presentations | 20 Dec 2021 | 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 2: Exploring nanoHUB – Ionization Energies and Missing Correlation

    Online Presentations | 20 Dec 2021 | 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,...

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

    Online Presentations | 20 Dec 2021 | 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...

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

    Teaching Materials | 20 Dec 2021 | 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 5: Normal Modes and IR Spectroscopy

    Teaching Materials | 20 Dec 2021 | 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...

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

    Online Presentations | 20 Dec 2021 | 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)...

  8. Ariel Lorusso

    https://nanohub.org/members/195702

  9. [Illinois] Biophysics 401 Lecture 3: The Origin of Life on Earth; Atomic Structure of the DNA Double-Helix

    Online Presentations | 18 Sep 2015 | Contributor(s):: Paul R Selvin

  10. Robert Douglas Rees

    I’m a student chasing a BS Software Engineering with a minor in Nanotechnology. My ultimate goal, to produce a fully functional code base to impliment integrated systems for use in nanotechnology....

    https://nanohub.org/members/95936