Troubleshooting unstable molecules in chemical space
نویسندگان
چکیده
A high-throughput workflow for connectivity preserving geometry optimization minimizes unintended structural rearrangements during quantum chemistry big data generation.
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ژورنال
عنوان ژورنال: Chemical Science
سال: 2021
ISSN: ['2041-6520', '2041-6539']
DOI: https://doi.org/10.1039/d0sc05591c