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| Auteurs principaux: | , , |
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| Format: | Recurso digital |
| Langue: | anglais |
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Zenodo
2025
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| Accès en ligne: | https://doi.org/10.5281/zenodo.17962664 |
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| _version_ | 1866901557056897024 |
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| author | Staub, Ruben Harabuchi, Yu Gao, Min |
| author_facet | Staub, Ruben Harabuchi, Yu Gao, Min |
| contents | <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> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17962664 |
| institution | Zenodo |
| language | eng |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Supplementary data Staub, Ruben Harabuchi, Yu Gao, Min <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> |
| title | Supplementary data |
| url | https://doi.org/10.5281/zenodo.17962664 |