Understanding the Role of Symmetric Functionalisation on a Photoisomerisation Pathway.
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https://zenodo.org/record/1305149
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资源简介：
This archive contains DFT geometry optimizations of potential sunscreen compounds as well as TD-DFT calculations on the optimized structures. The calculations were conducted using NWChem (PBE0/cc-pVTZ) with a COSMO implicit solvent model (acetonitrile).
创建时间：
2020-01-21
