Title:
The system using the quantitive comparative-analysis method and this to molecular orbital distribution
Document Type and Number:
Japanese Patent JP6113358
Kind Code:
B2
Abstract:
Disclosed herein are a method for quantitatively analyzing a molecular orbital distribution, and a quantitative analysis system of molecular orbital distributions using the same. The method comprise a) selecting two molecular orbitals to be compared for molecular orbital distributions and computing molecular orbital distributions by quantum chemistry calculation; b) calculating structural properties of each molecular orbital by means of an RDM (radially discrete mesh) calculation method, followed by matching with the molecular orbital distributions computed in step a) to obtain molecular orbital distributions according to the structural properties; and c) comparing the two molecular orbital distributions according to structural properties, obtained by RDM in step b), using a profiling method.
Inventors:
Sunyeop Lee
Hisun Cho
John Chan Kim
Hisun Cho
John Chan Kim
Application Number:
JP2016521232A
Publication Date:
April 12, 2017
Filing Date:
July 16, 2014
Export Citation:
Assignee:
LG HAUSYS,LTD.
International Classes:
G06F19/16; C07B61/00; C07C211/09; G06F17/18
Domestic Patent References:
| JP2015534187A | ||||
| JP2016502158A |
Foreign References:
| US20130041638 |
Attorney, Agent or Firm:
Shinya Mitsuhiro
Takashi Watanabe
Takashi Watanabe
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