Tags: computational chemistry

All Categories (1-20 of 131)

  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. Olusegun Odunayo Felix


  5. 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.

  6. 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.

  7. Exploring Chemistry Resources in nanoHUB

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

  8. Jeevan Patra


  9. 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.

  10. 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.

  11. 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...

  12. 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:...

  13. David F Hakala


  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Sep 09 2022

    Introduction to computational chemistry using the NUITNS simulation toolkit in nanoHUB

    Introduction to computational chemistry using the NUITNS simulation toolkit in nanoHUBDate and TimeSeptember 9, 2022; 1:00 - 2:00 PM EDTPresenterTomekia Simeon, Ph.D., Assistant Professor at...


  19. CHEM 870 Lecture 08: Configuration Interaction

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

  20. Sep 07 2022

    Teaching electronic structure methods in chemistry using simulation tools in nanoHUB

    Teaching electronic structure methods in chemistry using simulation tools in nanoHUBDate and TimeSeptember 7, 2022, 1:00 - 2:00 PM EDTPresenterNicole Adelstein, Ph.D., Associate Professor at...