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Building a nanoHUB Graphical Interface for Exploring Protein Dynamics and Spectroscopy: the PigmentHunter App
Online Presentations | 18 Apr 2024 | Contributor(s):: Safa Ahad
Running and analyzing protein molecular dynamics (MD) simulations can be time consuming and tedious. In this webinar, we introduce PigmentHunter , an online nanoHUB tool that enables “point-and-click” MD-based simulation of excitonic spectra of chlorophyll proteins based on PDB...
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Integrating Programming and Cheminformatics into the Molecular Science Curriculum: Resources from the Molecular Sciences Software Institute using nanoHUB
Online Presentations | 31 Jan 2024 | Contributor(s):: Ashley Ringer McDonald
This presentation will describe open-source curriculum from the Molecular Sciences Software Institute (the MolSSI) to teach programming and cheminformatics using nanoHUB. The MolSSI is an NSF-funded institute that aims to improve software, education, and training in the computational molecular...
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NanoHUB Jupyter Notebooks for Research and Education
Online Presentations | 15 Jun 2023 | Contributor(s):: Michael Earl Reppert
Prof. Reppert presents and over view of using nanoHUB Jupyter Notebooks to create applications for teaching chemistry. Also presented is a summary of the notebooks developed by his group.
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A Summary of Chemistry Teaching Tools on nanoHUB Developed at Northwestern University
Online Presentations | 15 Jun 2023 | Contributor(s):: George C. Schatz
Prof. George Schatz presents a summary of tools used in teaching chemistry.
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Exploring Chemistry Resources in nanoHUB
Online Presentations | 15 Jun 2023 | Contributor(s):: Amy Joo
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Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications
Online Presentations | 23 Dec 2022 | Contributor(s):: Enrique Guerrero
We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations.
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Interactive Modeling of Materials with Density Functional Theory Using the Quantum ESPRESSO Interface within the MIT Atomic Scale Modeling Toolkit
Online Presentations | 22 Nov 2022 | Contributor(s):: Enrique Guerrero
We will explore the Quantum ESPRESSO interface within the MIT Atomic-Scale Modeling Toolkit with interactive examples. We will review the basics of density functional theory and then focus on the tool’s capabilities.
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Teaching Electronic Structure Methods in Chemistry Using Simulation Tools in nanoHUB
Online Presentations | 13 Oct 2022 | Contributor(s):: Nicole Adelstein
Participants will get hands-on practice with lessons on Hartree-Fock and basis sets using the nanoHUB tool ORCA and the opportunity to ask questions about teaching with nanoHUB.
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Introduction to Computational Chemistry Using the NUITNS Simulation Toolkit in nanoHUB
Online Presentations | 06 Oct 2022 | Contributor(s):: Tomekia Simeon
In this seminar, Dr. Tomekia Simeon will describe how she has successfully used computational chemistry assignments in her undergraduate chemistry courses at Dillard University using nanoHUB’s free online simulation resources.
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CHEM 870 Lecture 08: Configuration Interaction
Online Presentations | 07 Sep 2022 | Contributor(s):: Nicole Adelstein
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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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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