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Theoretical and Computational Chemistry

TS-tools: Rapid and Automated Localization of Transition States based on a Textual Reaction SMILES Input

Version 2 posted 09 April 2024

1,014

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Theoretical and Computational Chemistry

Emerging conformational-analysis protocols from the RTCONF-16K reaction thermochemistry conformational benchmark set

Bence Balázs Mészáros, Károly Kubicskó, Dávid Dorián Németh, János Daru

Version 3 posted 26 April 2024

309

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