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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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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...
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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:...
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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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Hands-on Teaching with Jupyter Notebooks on nanoHUB
Online Presentations | 04 Oct 2022 | Contributor(s):: Michael Earl Reppert
Dr. Reppert will discuss his use of nanoHUB Jupyter Notebook-based content in college Chemistry courses, focusing on nanoHUB's unique possibilities for hands-on simulation, visualization, and programming projects.
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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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Mineral Mayhem: An EngrTEAMS Curricular Unit
Teaching Materials | 21 Jun 2022 | Contributor(s):: William Haight, Jeffrey Kohoutek, Cari Kremmin, Jeanna Wieselmann, Rebecca Konz, Aran Glancy, Molly Leifeld, Forster Ntow, Marc Schulte, Kerrie Douglas, Tamara J. Moore
Mineral Mayhem is an engineering design-based STEM curricular unit. The unit aims to facilitate the learning of major science and mathematical concepts and skills within the Next Generation Science Standards (NGSS) and Common Core State Standards (CCSS) respectively. The unit includes teacher...
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Got GMOs?: An EngrTEAMS Curricular Unit
Teaching Materials | 20 Jun 2022 | Contributor(s):: Jolene Chrzaszcz, Brian Eberhardt, Rob Johnson, Maurina Aranda, Selcen Guzey, Beth Ring, Kerrie Douglas, Tamara J. Moore
Got GMOs? is an engineering design-based STEM curricular unit. The unit aims to facilitate the learning of major science and mathematical concepts and skills within the Next Generation Science Standards (NGSS) and Common Core State Standards (CCSS) respectively. The unit includes teacher guides,...
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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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Message-Passing Neural Networks for Molecular Property Prediction Using Chemprop
Online Presentations | 06 May 2022 | Contributor(s):: Kevin Greenman
Chemprop is an open-source implementation of a directed message passing neural network (D-MPNN) that has been demonstrated to be successful in predicting a variety of molecular properties, including solvation properties, optical properties, infrared spectra, and toxicity....
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Chemprop Demo
Tools | 11 Apr 2022 | Contributor(s):: Kevin Greenman
Demo of the Chemprop message-passing neural network package for the Hands-on Data Science and Machine Learning Training Series
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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