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Integrating Programming and Cheminformatics into the Molecular Science Curriculum: Resources from the Molecular Sciences Software Institute using nanoHUB
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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Quantum Computation Route to Magnetic Phase Discovery
19 Jan 2024 | | Contributor(s):: Arnab Banerjee
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Undergrad Research at Caltech: A PCC Student's Experience
02 Jan 2024 | | Contributor(s):: Benjamin Bekey
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Qiskit
11 Dec 2023 | | Contributor(s):: Manas Sajjan
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Deciphering Energy Transfer in Photosynthesis with Multiscale Molecular Modeling
07 Dec 2023 | | Contributor(s):: Lyudmila V. Slipchenko
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Electronic Structure Theory
30 Nov 2023 | | Contributor(s):: Adam Wasserman
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Collective Effects When Photons Interact with Many Atoms
30 Nov 2023 | | Contributor(s):: Francis Robicheaux
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Quantum Simulation with Superconducting Circuits
29 Nov 2023 | | Contributor(s):: Alex Ruichao Ma
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Quantum Science at Purdue Undergraduate Workshop
29 Nov 2023 | | Contributor(s):: Michael Earl Reppert (organizer), Valentin Walther (organizer), Hadiseh Alaeian (organizer), Qi-Yu (Grace) Liang (organizer)
Topics for this year's workshop include:Electronic Structure, Quantum Computing and Quantum Information, Quantum Dynamics and Open Quantum Systems, Quantum Optics, & Quantum Materials.
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Python for Cheminformatics
22 Nov 2023 | | Contributor(s):: Jessica Nash, Ashley Ringer McDonald
Notebooks demonstrating an introduction to cheminformatics using Python
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NanoHUB Jupyter Notebooks for Research and Education
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
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
15 Jun 2023 | | Contributor(s):: Amy Joo
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Where Electricity and Light Meet: The Power of Infrared Spectroelectrochemical Techniques in Observing Surface Chemistry
22 May 2023 | | Contributor(s):: Yujia (Jerry) Zhai, NACK Network
The aim of the talk is to introduce a state-of-the-art spectroscopic technique based on infrared spectroscopy that can be used to characterize the chemical species adsorbed on the electrode surfaces and provide ample information about the changes in the structures of adsorbed species under...
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Chemistry and Materials with the Amsterdam Modeling Suite
19 Apr 2023 | | Contributor(s):: Nicolas Onofrio
In this talk, I will give an overview of the Amsterdam Modeling Suite to perform atomistic simulations at various levels of theory.
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Mar 30 2023
Chemistry & Materials with the Amsterdam Modeling Suite
Chemistry & Materials with the Amsterdam Modeling SuitePresenter:Dr. Nicolas OnofrioDate and Time:March 30, 2023; 10:00 - 11:00 AM EDTRegister here Abstract:In this talk, Dr....
https://nanohub.org/events/details/2250
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CHM372 Probability App
06 Mar 2023 | | Contributor(s):: Jacob Hnatusko Wat, Michael Reppert
Visualizing Probability for CHM372
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Quantum Chemistry for Engineers: Nanohub Nanoscience Projects
Electronic structure calculations play a major role in science and engineering, providing valuable information about molecular structure, thermodynamic and spectroscopic properties, and for...
https://nanohub.org/wiki/QuantumChemistryforEngineers2
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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.