Year: 2025
Type: article
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.
Source: ChemPhotoChem
Institution: Uppsala University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,030
OpenAlex ID: W4412513216