This repository provides scripts to generate vibrational displacement modes for DIMER transition state (TS) searches in crystalline structures.
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Updated
Dec 11, 2025 - Python
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transitionstate
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Computational setup and analysis files for DMol³ calculations in Materials Studio, including DOS, COSMO surfaces, sigma profiles, and transition-state analysis.
densityofstates computationalchemistry transitionstate dmol3 densityfunctionaltheory materialsstudio cosmors
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Updated
Sep 29, 2026 - Python
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