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Sep 06 2022
Hands-on Teaching with Jupyter Notebooks on nanoHUB
Hands-on Teaching with Jupyter Notebooks on nanoHUBDate and TimeSeptember 6, 2022; 1:00 - 2:00 PM EDTPresenterMichael Reppert, Ph.D., Assistant Professor at Purdue UniversityRegister...
https://nanohub.org/events/details/2230
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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)...
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CHEM 870 Lecture 11: Summary of Ab-initio Computational Chemistry
Online Presentations | 04 Sep 2022 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 07: Gaussian Basis Sets
Online Presentations | 04 Sep 2022 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 10: Infrared and Raman Spectrocopy
Online Presentations | 04 Sep 2022 | Contributor(s):: Nicole Adelstein
This lecture begins with a review of DFT covered in an earlier lecture
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Jul 31 2022
2022 Biennial Conference on Chemical Education (BCCE)
Visit nanoHUB at BCCE!nanoHUB will be in Booth #11, stop by and say hello!To learn more about the event, visit the BCCE webpage.Chemistry
https://nanohub.org/events/details/2216
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CHEM 870 Lecture 05: Open Shell, Restricted vs unrestricted using Gaussian
Online Presentations | 28 Jul 2022 | Contributor(s):: Nicole Adelstein
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Scientific Data Visualization using Python
Online Presentations | 09 Jun 2022 | Contributor(s):: Jessica Nash, Ashley Ringer McDonald
This lecture looks at scientific data visualization using matplotlib, plotly, and visulizing molecular structures using scientific NGLView.
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CHEM 870 Lecture 04: The Secular Equation
Online Presentations | 25 Feb 2022 | Contributor(s):: Nicole Adelstein
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CHEM 870 Tutorial 01b: Getting to know nanoHUB and Ab-initio Calculations - Tasks 4 & 5
Online Presentations | 14 Feb 2022 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 02: Hartree-Fock Continued, Slater Determinants
Online Presentations | 11 Feb 2022 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 03: Hartree-Fock and Electron Correlation
Online Presentations | 11 Feb 2022 | Contributor(s):: Nicole Adelstein
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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.
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CHEM 870: Computational Methods in Chemistry - Electronic Structure
Courses | 20 Dec 2021 | Contributor(s):: Nicole Adelstein
Computational Methods in Chemistry is a course that introduces the theory and practice (skills) necessary to perform electronic structure calculations.
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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,...
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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...
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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.
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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...
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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)...
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CHEM 870 Lecture 01: Introduction and Variational Method Review
Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein