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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.
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David F Hakala
https://nanohub.org/members/382625
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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...
https://nanohub.org/members/380055
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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.
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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.
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Kushal Chakraborty
https://nanohub.org/members/336527
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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.
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Marcelo Videa Vargas
Marcelo Videa is an associate professor at the Department of Chemistry at Tecnológico de Monterrey in Monterrey, México. He obtained his B.Sc. degree in Chemistry at Tecnológico de Monterrey in...
https://nanohub.org/members/314063
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Ryan C Fortenberry
https://nanohub.org/members/271582
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Grayson C Johnson
https://nanohub.org/members/263620
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Flores Tomas Adrian
Chemist by Facultad de Química-UNAM.
https://nanohub.org/members/232329
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Olenka Beatriz Fiestas Briones
https://nanohub.org/members/201636
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Akshat Saraf
Chemistry PhD Student at Georg August Universität GöttingenUsing computational chemistry to better inform electrochemical experiments
https://nanohub.org/members/190860
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Dibya Prakash Rai
https://nanohub.org/members/187116
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Aliaskei Bakavets
https://nanohub.org/members/170620
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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 -...
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Fernando Cruz
https://nanohub.org/members/111001
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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...
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Pitzer Inertias
29 May 2014 | | Contributor(s):: Bryan M. Wong
Pitzer Inertias: calculates effective Pitzer inertias for large-amplitude torsions
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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)].