SYSTEM AND METHOD FOR SEARCHING CHEMICAL MATERIAL CANDIDATE USED IN DISPLAY COMPONENT

摘要

PURPOSE: A search system of candidate chemical substances used for display materials and a search method thereof are provided to automatically calculate the property values of various chemical substances which are able to be used for display material through quantum chemical calculation, thereby construct a database with the property values. CONSTITUTION: A data input module(21) receives basic information of chemical substances and molecular structure data of the chemical substances. A molecular structure determination module(22) determines a molecular structure whose energy is lowest about the neutral, cation, and anion state of the chemical substances. A property calculation module(23) calculates the property value of the determined molecular structure. A molecular structure visualization module(24) creates 2D(Dimensional) and 3D molecular structure and molecular orbital image file of the chemical substances. A database module(25) stores the basic information, the property value, and the image in a database and a file storage.