Tags: chemistry

All Categories (1-20 of 434)

  1. Deciphering Energy Transfer in Photosynthesis with Multiscale Molecular Modeling

    07 Dec 2023 | | Contributor(s):: Lyudmila V. Slipchenko

  2. Electronic Structure Theory

    30 Nov 2023 | | Contributor(s):: Adam Wasserman

  3. Collective Effects When Photons Interact with Many Atoms

    30 Nov 2023 | | Contributor(s):: Francis Robicheaux

  4. Quantum Simulation with Superconducting Circuits

    29 Nov 2023 | | Contributor(s):: Alex Ruichao Ma

  5. 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.

  6. Python for Cheminformatics

    22 Nov 2023 | | Contributor(s):: Jessica Nash, Ashley Ringer McDonald

    Notebooks demonstrating an introduction to cheminformatics using Python

  7. 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.

  8. 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.

  9. Exploring Chemistry Resources in nanoHUB

    15 Jun 2023 | | Contributor(s):: Amy Joo

  10. 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...

  11. 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.

  12. 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....


  13. CHM372 Probability App

    06 Mar 2023 | | Contributor(s):: Jacob Hnatusko Wat, Michael Reppert

    Visualizing Probability for CHM372

  14. 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...


  15. 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.

  16. 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.

  17. 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...

  18. 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:...

  19. 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.

  20. 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.