Toward Optimizing and Understanding Reversible Hyperpolarization of Lactate Esters Relayed from para-Hydrogen
收藏Mendeley Data2024-01-31 更新2024-06-30 收录
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https://etsin.fairdata.fi/dataset/9ae732de-3e09-4e2f-b8c9-5b4c31a4e14d
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资源简介：
1. Input and output files of quantum-chemical calculations of the geometries and J-couplings of lactate ester molecules. (CC BY 4.0) 2. Mathematica notebooks for coherent spin dynamics of one lactate ester. Both a complete calculation and the input file before calculation. (MIT license) Publication: https://doi.org/10.1021/acs.jpclett.2c01442
创建时间：
2024-01-31
