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- W3129258001 abstract "Moving beyond the six-atomic benchmark systems, we discuss the new age and future of first-principles reaction dynamics, which investigates complex, multichannel chemical reactions. We describe the methodology starting from the benchmark ab initio characterization of the stationary points, followed by full-dimensional potential energy surface (PES) developments and reaction dynamics computations. We highlight our composite ab initio approach providing benchmark stationary-point properties with subchemical accuracy, the Robosurfer program system enabling automatic PES development, and applications for the Cl + C2H6, F + C2H6, and OH– + CH3I post-six-atom reactions focusing on ab initio issues and their solutions as well as showing the excellent agreement between theory and experiment." @default.
- W3129258001 created "2021-03-01" @default.
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- W3129258001 creator A5054094342 @default.
- W3129258001 date "2021-02-25" @default.
- W3129258001 modified "2023-09-30" @default.
- W3129258001 title "First-Principles Reaction Dynamics beyond Six-Atom Systems" @default.
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- W3129258001 doi "https://doi.org/10.1021/acs.jpca.0c11531" @default.
- W3129258001 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8028310" @default.
- W3129258001 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33631071" @default.
- W3129258001 hasPublicationYear "2021" @default.
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