ArticleACS physical chemistry Au2025
Navigating Chemical Space through Isomerization Networks and Intermolecular Encounters of Seven Five-Atom Organic Species.
Article in ACS physical chemistry Au, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Theoretically unraveling the mechanisms of conformational interconversion is essential for elucidating isomeric formation and properties. For astrochemical species, these conformational dynamics represent a fundamental area of investigation, with significant implications for astronomical detection and laboratory studies. This study presents a systematic computational framework combining thermodynamic, kinetic, and dynamic analyses to map comprehensive reaction networks applicable to low-temperature environments. Using anharmonic downward distortion following (ADDF) algorithm, we constructed global isomerization route maps for seven key five-atom interstellar molecules: carbodiimide [HNCNH], cyanoacetylene [HC
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