Deciphering Energy Transfer in Photosynthesis with Multiscale Molecular Modeling
07 Dec 2023 | | Contributor(s):: Lyudmila V. Slipchenko
Electronic Structure Theory
30 Nov 2023 | | Contributor(s):: Adam Wasserman
Collective Effects When Photons Interact with Many Atoms
30 Nov 2023 | | Contributor(s):: Francis Robicheaux
Quantum Simulation with Superconducting Circuits
29 Nov 2023 | | Contributor(s):: Alex Ruichao Ma
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.
Python for Cheminformatics
22 Nov 2023 | | Contributor(s):: Jessica Nash, Ashley Ringer McDonald
Notebooks demonstrating an introduction to cheminformatics using Python
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.
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.
Exploring Chemistry Resources in nanoHUB
15 Jun 2023 | | Contributor(s):: Amy Joo
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...
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.
Mar 30 2023
Chemistry & Materials with the Amsterdam Modeling Suite
CHM372 Probability App
06 Mar 2023 | | Contributor(s):: Jacob Hnatusko Wat, Michael Reppert
Visualizing Probability for CHM372
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...
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.
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.
A Guide to the MIT Atomic Scale Modeling Toolkit for nanoHUB.org
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...
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:...
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.
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.