Semi‐Automated Pipeline for Transition State Search of Molecular Photoswitches

2025/07/21 by Roman Yu. Peshkov, Jorn D. Steen, Stefano Crespi · 1 voice · 1 citation
Chemistry · Computer Science · Materials Science · #Algorithm #Chemistry #Computational Drug Discovery Methods #Computer science #Materials science #Nanotechnology #Photochromic and Fluorescence Chemistry #Pipeline (software) #State (computer science) #Transition (genetics) #Various Chemistry Research Topics

paper · pdf · doi:10.1002/cptc.202500126

published in ChemPhotoChem 9(10) (Wiley)

openalex publication_date 2025/07/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

Abstract

In this work, a semi‐automated pipeline for the transition state search of molecular switches (PiTS 3 ) is reported, which facilitates the search, optimization, and conformational analysis of transition states of user‐generated molecular structures. This tool is oriented towards the casual user interested in simulating the thermal properties of photochemical switches. Hence, the pipeline can easily read the commonly used .cdxml files as input, and leverages different established packages such as ORCA, xTB, CREST, and pysisyphus. Additional scripts are provided to combine different inputs to create libraries of compounds from chemical drawings, to explore large chemical spaces of photoswitches based on the stilbene, imine, aza‐diarylethene, and norbornadiene structures.

Citations

• A generally applicable atomic-charge dependent London dispersion correction
• An improved chain of spheres for exchange algorithm
• CREST—A program for the exploration of low-energy molecular chemical space
• Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

Discussions

• Our pipeline to compute thermal barriers of photoswitches💡 is out!🥳 We especially focused on NBDs for MOST🔋 and imines, but also stilbenes and DAEs. Try it out! You need just chemdraws and freeware [bsky, 18 points, 0 comments]

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