All Categories (41-60 of 135)

1. CHEM 870 Tutorials 1-5: Solution Sets

   Teaching Materials | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

   These solution sets for the tutorials are available to qualified instructors/educators, please join the group Chemistry Instructors for access.

2. CHEM 870 Lecture 06: Exchange Energy and the Fermi Hole

   Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

3. CHEM 870 Lecture 09: Vibrational Modes

   Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

4. 

   Kushal Chakraborty

   https://nanohub.org/members/336527

5. IWCN 2021: Density Functional Theory Modeling of Chemical Reactions at Interfaces

   Online Presentations | 15 Jul 2021 | Contributor(s):: Namita Narendra, Jessica Wang, James Charles, Tillmann Christoph Kubis

   In this work, we introduce a DFT-based method to predict energies of solute molecules in bulk solution and in various distances to solvent/air interfaces. The solute and all solvent molecules (~1400 atoms) are explicitly considered, and their electrons solved self-consistently in density...

6. Active Learning via Bayesian Optimization for Materials Discovery

   Online Presentations | 25 Jun 2021 | Contributor(s):: Hieu Doan, Garvit Agarwal

   In this tutorial, we will demonstrate the use of active learning via Bayesian optimization (BO) to identify ideal molecular candidates for an energy storage application.

7. Bayesian optimization tutorial using Jupyter notebook

   Tools | 11 Jun 2021 | Contributor(s):: Hieu Doan, Garvit Agarwal

   Active learning via Bayesian optimization for materials discovery

8. Retinal Isomerization

   Teaching Materials | 28 May 2021 | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano

   In this project you will use QC-Lab to examine the isomerization thermodynamics for a number of electronic structure methods and basis sets.

9. MIT Atomic-Scale Modeling Toolkit

   Tools | 15 Jan 2008 | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley

   Tools for Atomic-Scale Modeling

10. 

    Adel Boualouache

    https://nanohub.org/members/306627

11. 

    Ajay Nachiappan

    https://nanohub.org/members/294383

12. 

    Jesse Edwards

    I am interested in exploring nanoHUB as a tool to educate students from various disciplines. I have served as a Professor and Administrator in the Florida A&M University Chemistry Department for...

    https://nanohub.org/members/291612

13. A Python Script for Siesta Structure/Coordinate Block Generation

    Downloads | 06 Jan 2020 | Contributor(s):: Kamalpreet Singh

    Siesta Structure/Coordinate Block Generation This script will read a .xyz file and prepare a coordinate file for Siesta. The coordinate block can be copied directly to the clipboard or saved as a text file.

14. A Python Script For Energy Diagram Generation (CP2K NEB)

    Downloads | 16 Dec 2019 | Contributor(s):: Kamalpreet Singh, Oleksandr Voznyy

    This python script utilizes the .ener file generated by an NEB calculation performed in CP2K (quantum chemistry and solid-state physics software package) to generate the corresponding energy diagram alongside the appropriate raw data.

15. 

    Ryan C Fortenberry

    https://nanohub.org/members/271582

16. Henry Coefficient Simulator

    Tools | 23 Oct 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Calculate Henry's constant of several sites on a nanoporous material

17. 

    Kerry Jeffry Wrighton-Araneda

    https://nanohub.org/members/265531

18. Quantum Information and Computation for Quantum Chemistry

    Online Presentations | 14 Aug 2019 | Contributor(s):: Sabre Kais

    Recently, Purdue University received $1.5 million in National Science Foundation (NSF) funding to establish a research center to study quantum information science. The Center for Quantum Information and Computation for Chemistry will investigate information techniques used to gain novel...

19. Quantum Computers for Chemistry

    Online Presentations | 13 Aug 2019 | Contributor(s):: Kenneth R. Brown

    In this talk, I will describe the current state of the art of chemistry on a quantum computer and explain why quantum error correction will likely be required for quantum computers to outperform conventional machines in this domain. I will present experimental results demonstrating chemistry...

20. Mixed Gas Diffusion Calculator

    Tools | 28 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates the diffusion of a gas mixture onto a metal organic framework