Tags: physical chemistry

All Categories (1-20 of 29)

  1. 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.

  2. David F Hakala


  3. Fatma Pri-Cakmak

    I am a postdoctoral researcher in the laboratory of Dr. Ibrahim Cissé at MIT. My research focuses on super-resolution imaging of condensates and viral RNA in live cells. My research interests lie...


  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. Purdue Physical Chemistry Lab CHM37401

    06 Jan 2022 | | Contributor(s):: Michael Earl Reppert, Jonathan D Hood

    This tool is a front-end for the Purdue Physical Chemistry Lab 37401 course materials located at https://github.com/mreppert/CHM37401content.

  6. Kushal Chakraborty


  7. Purdue Physical Chemistry Lab CHM37301

    16 Aug 2021 | | Contributor(s):: Michael Earl Reppert

    This tool is a front-end for content for the Purdue Physical Chemistry Laboratory CHM37301. It fetches updates automatically from the github.com/mreppert/CHM37301content project.

  8. Marcelo Videa Vargas

    Marcelo Videa is an associate professor at the Department of Chemistry at TecnolĂłgico de Monterrey in Monterrey, MĂ©xico. He obtained his B.Sc. degree in Chemistry at TecnolĂłgico de Monterrey in...


  9. Ryan C Fortenberry


  10. Grayson C Johnson


  11. Flores Tomas Adrian

    Chemist by Facultad de QuĂ­mica-UNAM.


  12. Olenka Beatriz Fiestas Briones


  13. Akshat Saraf

    Chemistry PhD Student at Georg August UniversitÀt GöttingenUsing computational chemistry to better inform electrochemical experiments


  14. Dibya Prakash Rai


  15. Aliaskei Bakavets


  16. Pitzer Inertias Octave Version

    10 Mar 2015 | | Contributor(s):: Benjamin Cornejo, Bryan M. Wong

    This is a complete set of Octave codes for calculating effective Pitzer inertias for large amplitude torsions. Specific examples included in the zip file were taken from the publication by Bryan M. Wong, Ryan L. Thom, and Robert W. Field in The Journal of Physical Chemistry A 110, 7406 -...

  17. Fernando Cruz


  18. Eckart Inertias

    29 May 2014 | | Contributor(s):: Bryan M. Wong

    Eckart Inertias: calculates effective Eckart inertias for large-amplitude torsions. The Eckart inertias are obtained by solving a system of transcendental equations using the Powell dogleg method. Since this system is highly nonlinear, analytical Jacobians have been implemented in the dogleg...

  19. Pitzer Inertias

    29 May 2014 | | Contributor(s):: Bryan M. Wong

    Pitzer Inertias: calculates effective Pitzer inertias for large-amplitude torsions

  20. Franck-Condon Overlap Integrals

    29 May 2014 | | Contributor(s):: Bryan M. Wong

    Franck-Condon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453 (1964)].