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Jeevan Patra
https://nanohub.org/members/392378
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Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications
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
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
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
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
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
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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Back to School Webinar Series on Teaching with nanoHUB
06 Oct 2022 |
These webinars are opportunities to learn from faculty who use nanoHUB in their classes and research. The webinars will generally focus on using nanoHUB simulation apps and assignments or aspects of teaching or doing research using nanoHUB resources.
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Introduction to DFT simulations in nanoHUB
06 Oct 2022 | | Contributor(s):: André Schleife
In this webinar, I will briefly outline the fundamentals of this technique, and demonstrate applications to compute total energies, bulk modulus, and electronic structure/densities of states using Nanohub.
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Sep 09 2022
Introduction to computational chemistry using the NUITNS simulation toolkit in nanoHUB
Introduction to computational chemistry using the NUITNS simulation toolkit in nanoHUBDate and TimeSeptember 9, 2022; 1:00 - 2:00 PM EDTPresenterTomekia Simeon, Ph.D., Assistant Professor at...
https://nanohub.org/events/details/2231
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CHEM 870 Lecture 08: Configuration Interaction
07 Sep 2022 | | Contributor(s):: Nicole Adelstein
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Sep 07 2022
Teaching electronic structure methods in chemistry using simulation tools in nanoHUB
Teaching electronic structure methods in chemistry using simulation tools in nanoHUBDate and TimeSeptember 7, 2022, 1:00 - 2:00 PM EDTPresenterNicole Adelstein, Ph.D., Associate Professor at...
https://nanohub.org/events/details/2233
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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
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
04 Sep 2022 | | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 07: Gaussian Basis Sets
04 Sep 2022 | | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 10: Infrared and Raman Spectrocopy
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
28 Jul 2022 | | Contributor(s):: Nicole Adelstein
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Scientific Data Visualization using Python
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.