Cyclic Alkenes as Candidates for FROMP
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https://www.materialsdatafacility.org/detail/cencer_cyclic_alkenes_fromp_v1.1
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资源简介：
This dataset consists of data about known FROMP monomers and a variety of candidate monomers, which are all cyclic alkenes. While this data was focused on FROMP monomers, we believe that the list of candidate cyclic alkenes (>11 million SMILES strings) and the ~1800 high theory level (M06/def2tzvp) DFT files may prove useful for other projects.
The data and code in this collection was created by Morgan Cencer (except where otherwise noted) during doctoral research with Prof. Jeff Moore. More information can be found in chapter 5 of Cencer, M. M. (2022) Computational Tools for Materials Design: Applications in Dynamic
Covalent Chemistry, Polymers, and Electrochemical Systems (Ph.D. Dissertation) University of Illinois, Urbana-Champaign.
提供机构：
Materials Data Facility
创建时间：
2021-12-17
