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Lecture 7: Molecular Dynamics Simulation: Calculating Non-bounded Interactions in Real Space
Online Presentations | 25 Jul 2024 | Contributor(s):: Ming Chen
This lecture discusses details about how to calculate non-bounded interactions in real space.
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Lecture 6: Molecular Dynamics Simulation: Common Force Field Forms
Online Presentations | 25 Jul 2024 | Contributor(s):: Ming Chen
This lecture introduce a type of approximated potential energy function: force fields. A set of common function forms used for simulating molecular systems are discussed.
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Introduction to Python Programming
Online Presentations | 10 Jul 2024 | Contributor(s):: Ashley Ringer McDonald, Jessica Nash, The Micro Nano Technology - Education Center
In this tutorial, students will be introduced to basic python programming skills which are useful in data analysis and machine learning applications.
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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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Quantum Computation Route to Magnetic Phase Discovery
Online Presentations | 19 Jan 2024 | Contributor(s):: Arnab Banerjee
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Undergrad Research at Caltech: A PCC Student's Experience
Online Presentations | 02 Jan 2024 | Contributor(s):: Benjamin Bekey
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Qiskit
Presentation Materials | 11 Dec 2023 | Contributor(s):: Manas Sajjan
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Deciphering Energy Transfer in Photosynthesis with Multiscale Molecular Modeling
Online Presentations | 07 Dec 2023 | Contributor(s):: Lyudmila V. Slipchenko
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Electronic Structure Theory
Online Presentations | 30 Nov 2023 | Contributor(s):: Adam Wasserman
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Collective Effects When Photons Interact with Many Atoms
Online Presentations | 30 Nov 2023 | Contributor(s):: Francis Robicheaux
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Quantum Simulation with Superconducting Circuits
Online Presentations | 29 Nov 2023 | Contributor(s):: Alex Ruichao Ma
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Quantum Science at Purdue Undergraduate Workshop
Workshops | 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
Tools | 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
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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Where Electricity and Light Meet: The Power of Infrared Spectroelectrochemical Techniques in Observing Surface Chemistry
Online Presentations | 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
Online Presentations | 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