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In the context of molecular dynamics, when does classical mechanics breakdown?
Q&A|Closed | Responses: 0
In the context of molecular dynamics, when does classical mechanics breakdown?
I viewed a lecture and wrote down some of the main points that the professor discussed. One of them was the...
https://nanohub.org/answers/question/726
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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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Aliaskei Bakavets
https://nanohub.org/members/170620
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David F Hakala
https://nanohub.org/members/382625
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David Gottfried
David Gottfried received a Bachelor of Science in chemistry (highest distinction, highest honors) in 1984 from the University of Michigan and continued his studies in physical chemistry at Stanford...
https://nanohub.org/members/85985
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David Vonlanthen
https://nanohub.org/members/40768
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Dibya Prakash Rai
https://nanohub.org/members/187116
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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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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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Fernando Cruz
https://nanohub.org/members/111001
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Flores Tomas Adrian
Chemist by Facultad de Química-UNAM.
https://nanohub.org/members/232329
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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)].
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Grayson C Johnson
https://nanohub.org/members/263620
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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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Kushal Chakraborty
https://nanohub.org/members/336527
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Louis Bouchard
Dr. Bouchard obtained a bachelor's degree in physics and business management from McGill University in Montréal, Canada, a Master's degree in medical biophysics from the University of Toronto and a...
https://nanohub.org/members/64697
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Luke Anthony Burke
https://nanohub.org/members/66557
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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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Mario Treviño
https://nanohub.org/members/64325
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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.