Code
Freezing String Method Tutorial on the Müller-Brown Surface - Jupyter Notebook (code) and Video
University of Iowa
12/08/2025
DOI: 10.25820/code.008133
Abstract
This repository contains educational materials for the Freezing String Method (FSM), an efficient algorithm for locating transition states on potential energy surfaces. The materials include: (1) a video presentation explaining the theoretical foundations of the FSM algorithm, and (2) an interactive Jupyter notebook demonstrating the method on the Müller-Brown potential energy surface, a standard two-dimensional test case in computational chemistry.
The tutorial provides hands-on experience with transition state searches, including setup, optimization, and analysis of results. The code is written in Python and designed to be accessible to graduate students and researchers interested in computational chemistry, reaction pathway discovery, and transition state searches.
Details
- Title: Subtitle
- Freezing String Method Tutorial on the Müller-Brown Surface - Jupyter Notebook (code) and Video
- Creators
- Jonah E. Marks - University of IowaJoseph Gomes - University of Iowa, Chemical and Biochemical Engineering
- Contributors
- Brian Westra (Data Curator) - University of Iowa, Humanities and Social Sciences/Scholarly Impact
- Resource Type
- Code
- DOI
- 10.25820/code.008133
- Publisher
- University of Iowa
- Source Code Available
- YES
- Date published
- 12/08/2025
- Academic Unit
- Iowa Technology Institute; Humanities and Social Sciences/Scholarly Impact; Chemical and Biochemical Engineering
- Record Identifier
- 9985034542802771
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