Resources (1-20 of 98)

1. Building a nanoHUB Graphical Interface for Exploring Protein Dynamics and Spectroscopy: the PigmentHunter App

   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...

2. 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...

3. Qiskit

   11 Dec 2023 | | Contributor(s):: Manas Sajjan

4. 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.

5. 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.

6. Exploring Chemistry Resources in nanoHUB

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

7. 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.

8. 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.

9. 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...

10. 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:...

11. 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.

12. 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.

13. 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.

14. 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.

15. CHEM 870 Lecture 08: Configuration Interaction

    07 Sep 2022 | | Contributor(s):: Nicole Adelstein

16. 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)...

17. CHEM 870 Lecture 11: Summary of Ab-initio Computational Chemistry

    04 Sep 2022 | | Contributor(s):: Nicole Adelstein

18. CHEM 870 Lecture 07: Gaussian Basis Sets

    04 Sep 2022 | | Contributor(s):: Nicole Adelstein

19. 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

20. CHEM 870 Lecture 05: Open Shell, Restricted vs unrestricted using Gaussian

    28 Jul 2022 | | Contributor(s):: Nicole Adelstein