Resources (21-40 of 285)

1. 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:...

2. 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.

3. 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.

4. Hands-on Teaching with Jupyter Notebooks on nanoHUB

   04 Oct 2022 | | Contributor(s):: Michael Earl Reppert

   Dr. Reppert will discuss his use of nanoHUB Jupyter Notebook-based content in college Chemistry courses, focusing on nanoHUB's unique possibilities for hands-on simulation, visualization, and programming projects.

5. CHEM 870 Lecture 08: Configuration Interaction

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

6. 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)...

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

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

8. CHEM 870 Lecture 07: Gaussian Basis Sets

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

9. 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

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

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

11. Mineral Mayhem: An EngrTEAMS Curricular Unit

    21 Jun 2022 | | Contributor(s):: William Haight, Jeffrey Kohoutek, Cari Kremmin, Jeanna Wieselmann, Rebecca Konz, Aran Glancy, Molly Leifeld, Forster Ntow, Marc Schulte, Kerrie Douglas, Tamara J. Moore

    Mineral Mayhem is an engineering design-based STEM curricular unit. The unit aims to facilitate the learning of major science and mathematical concepts and skills within the Next Generation Science Standards (NGSS) and Common Core State Standards (CCSS) respectively. The unit includes teacher...

12. Got GMOs?: An EngrTEAMS Curricular Unit

    20 Jun 2022 | | Contributor(s):: Jolene Chrzaszcz, Brian Eberhardt, Rob Johnson, Maurina Aranda, Selcen Guzey, Beth Ring, Kerrie Douglas, Tamara J. Moore

    Got GMOs? is an engineering design-based STEM curricular unit. The unit aims to facilitate the learning of major science and mathematical concepts and skills within the Next Generation Science Standards (NGSS) and Common Core State Standards (CCSS) respectively. The unit includes teacher guides,...

13. Scientific Data Visualization using Python

    09 Jun 2022 | | Contributor(s):: Jessica Nash, Ashley Ringer McDonald

    This lecture looks at scientific data visualization using matplotlib, plotly, and visulizing molecular structures using scientific NGLView.

14. Message-Passing Neural Networks for Molecular Property Prediction Using Chemprop

    06 May 2022 | | Contributor(s):: Kevin Greenman

    Chemprop is an open-source implementation of a directed message passing neural network (D-MPNN) that has been demonstrated to be successful in predicting a variety of molecular properties, including solvation properties, optical properties, infrared spectra, and toxicity....

15. Chemprop Demo

    11 Apr 2022 | | Contributor(s):: Kevin Greenman

    Demo of the Chemprop message-passing neural network package for the Hands-on Data Science and Machine Learning Training Series

16. CHEM 870 Lecture 04: The Secular Equation

    25 Feb 2022 | | Contributor(s):: Nicole Adelstein

17. CHEM 870 Tutorial 01b: Getting to know nanoHUB and Ab-initio Calculations - Tasks 4 & 5

    14 Feb 2022 | | Contributor(s):: Nicole Adelstein

18. CHEM 870 Lecture 02: Hartree-Fock Continued, Slater Determinants

    11 Feb 2022 | | Contributor(s):: Nicole Adelstein

19. CHEM 870 Lecture 03: Hartree-Fock and Electron Correlation

    11 Feb 2022 | | Contributor(s):: Nicole Adelstein

20. Applied Thermal Measurement at the Nanoscale

    09 Feb 2022 | | Contributor(s):: Zhen Chen, Chris Dames

    This book aims to serve as a practical guide for novices to design and conduct measurements of thermal properties at the nanoscale using electrothermal techniques. An outgrowth of the authors’ tutorials for new graduate students in their own labs, it includes practical details on...