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Title:
FUNCTIONAL ORGANIC CRYSTAL MATERIAL DESIGN METHOD AND APPARATUS, AND ELECTRONIC DEVICE
Document Type and Number:
WIPO Patent Application WO/2023/029215
Kind Code:
A1
Abstract:
A functional organic crystal material design method and apparatus, and an electronic device. The method comprises: for an organic crystal material to be functionally designed, determining a physicochemical property characterizing a function of said organic crystal material, the physicochemical property comprising a molecular intrinsic property and a crystal structure property (S110); according to the molecular intrinsic property, performing optimization design on molecular fragments in a preset molecular fragment database to obtain a plurality of organic molecules and a plurality of organic molecular conformations corresponding to each of the organic molecules (S120); according to the crystal structure property, performing crystal structure prediction on the plurality of organic molecular conformations corresponding to each of the organic molecules to obtain crystal structures corresponding to each of the organic molecular conformations (S130); and screening the crystal structures corresponding to each of the organic molecular conformations to obtain at least one target crystal structure for characterizing the organic crystal material (S140). By means of the method, a functional material having both an excellent function and a stable structure can be designed and screened.

Inventors:
FU WENBO (CN)
SHI BAIMEI (CN)
YANG ZHUOCEN (CN)
ZENG QUN (CN)
Application Number:
PCT/CN2021/130357
Publication Date:
March 09, 2023
Filing Date:
November 12, 2021
Export Citation:
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Assignee:
SHENZHEN JINGTAI TECH CO LTD (CN)
International Classes:
G16C20/50
Foreign References:
CN112086132A2020-12-15
CN110097926A2019-08-06
CN110890135A2020-03-17
CN112466413A2021-03-09
US20120330632A12012-12-27
US20210265019A12021-08-26
Attorney, Agent or Firm:
BEIJING ZHOZHIJUNDA ATTORNEYS AT LAW (CN)
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