{"title":"Semi-Automated Pipeline for Transition State Search of Molecular Photoswitches","authors":"Roman Yu. Peshkov, Jorn D. Steen, Stefano Crespi","doi":"10.1002/cptc.202500126","DOIUrl":null,"url":null,"abstract":"<p>In this work, a semi-automated pipeline for the transition state search of molecular switches (PiTS<sup>3</sup>) 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.</p>","PeriodicalId":10108,"journal":{"name":"ChemPhotoChem","volume":"9 10","pages":""},"PeriodicalIF":3.0000,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cptc.202500126","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ChemPhotoChem","FirstCategoryId":"92","ListUrlMain":"https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cptc.202500126","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
In this work, a semi-automated pipeline for the transition state search of molecular switches (PiTS3) 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.
ChemPhotoChemChemistry-Physical and Theoretical Chemistry
CiteScore
5.80
自引率
5.40%
发文量
165
期刊介绍：
Light plays a crucial role in natural processes and leads to exciting phenomena in molecules and materials. ChemPhotoChem welcomes exceptional international research in the entire scope of pure and applied photochemistry, photobiology, and photophysics. Our thorough editorial practices aid us in publishing authoritative research fast. We support the photochemistry community to be a leading light in science.
We understand the huge pressures the scientific community is facing every day and we want to support you. Chemistry Europe is an association of 16 chemical societies from 15 European countries. Run by chemists, for chemists—we evaluate, publish, disseminate, and amplify the scientific excellence of chemistry researchers from around the globe.
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