Salvato in:
| Autori principali: | , , |
|---|---|
| Natura: | Recurso digital |
| Lingua: | inglese |
| Pubblicazione: |
Zenodo
2025
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| Accesso online: | https://doi.org/10.5281/zenodo.17962664 |
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Sommario:
- <p>Supplementary data for the paper "Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks"</p> <p>The contents of the file are listed below.</p> <p>rcmconly_EQ_popl.rrm_1 contains reaction yield for each EQ.<br>rcmconly_kINP.rrm_1 contains the free energy for each EQ.<br>rcmconly_sim.log_1 contains the traffic volume for each EQ.<br>rcmconly_PARAM.rrm contains the parameters for the kinetic simulation.<br>repath_EQ_list.log contains all EQ geometries and the corresponding energy and eigenvalues.<br>repath_PT_list.log contains all TS geometries and the corresponding energy and eigenvalues.</p> <p>This study was funded by the Japan Science and Technology Agency (JST) (ERATO Grant Numbers JPMJER1903), JSPS-WPI, and JST-FOREST (Y.H. JPMJFR2221), JSPS KAKENHI Grant Numbers JP24H02219 (M.G.) in Transformative Research Areas (A) JP24A202 Integrated Science of Synthesis by Chemical Structure Reprogramming (SReP), KAKENHI (Grant-in-Aid for Transformative Research Areas (B), grant number JP23H03808), JSPS KAKENHI with grant number JP25H00423 (R.S., Y.H., A.V., and S.M.).</p>