Höllring K, Röhrkasten T, Müller C (2026)
Publication Language: English
Publication Type: Journal article
Publication year: 2026
Book Volume: 5
Pages Range: 2016-2027
Journal Issue: 5
DOI: 10.1039/d5dd00299k
Trajectory surface hopping (SH) simulations are essential for modeling excited-state dynamics, yet their analysis remains complex and fragmented. Existing tools provide access to basic quantities, but extracting deeper mechanistic insight, especially across multiple molecules, often requires extensive manual work and custom scripting. To address this gap, we present (), an integrated software package for the streamlined analysis, filtering, and visualization of SH data. Supporting automated and reproducible workflows, it enables efficient interpretation of excited-state simulations across diverse systems. As a demonstration, we apply in a comparative analysis of the photoinduced dynamics across chemical compound space spanned by a series of alkenes (CnH2n, with n = {2,3,4}) and CH2NH+2. This highlights how the toolkit facilitates comparative studies and mechanistic discovery across the chemical compound space of molecules with similar molecular scaffolds.
APA:
Höllring, K., Röhrkasten, T., & Müller, C. (2026). shnitsel-tools: a toolkit for the full lifecycle of surface hopping trajectory data. Digital Discovery, 5(5), 2016-2027. https://doi.org/10.1039/d5dd00299k
MLA:
Höllring, Kevin, Theodor Röhrkasten, and Carolin Müller. "shnitsel-tools: a toolkit for the full lifecycle of surface hopping trajectory data." Digital Discovery 5.5 (2026): 2016-2027.
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