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1. 发明申请

US20170344727A1 COMPUTER PRODUCT, DETERMINING APPARATUS, AND DETERMINATION METHOD 审中-公开
公开(公告)号：US20170344727A1
公开(公告)日：2017-11-30
申请号：US15680891
申请日：2017-08-18
申请人： FUJITSU LIMITED
发明人： Azuma MATSUURA , Hiroyuki SATOU
IPC分类号： G06F19/00
CPC分类号： G16C10/00 , G16C20/30
摘要： A computer-readable recording medium stores a determination program that causes a computer to execute a process that includes calculating by referring to a first storing unit storing an electron density of electrons belonging to each atom in a molecule and a degree of overlap of atomic orbitals between the atoms in the molecule, an electron density between a first atom and a second atom different from the first atom respectively selected from the molecule in a structurally stable state; determining a bond type of a bond between the first and the second atoms, based on the calculated electron density and by referring to a second storing unit correlating and storing bond types representing types of bonds between atoms, and conditions for the electron density between atoms for each bond type; and outputting the determined bond type between the first and the second atoms.

2. 发明申请

US20130197879A1 MOLECULAR DESIGN APPARATUS AND METHOD 有权
标题翻译：分子设计装置和方法
公开(公告)号：US20130197879A1
公开(公告)日：2013-08-01
申请号：US13692546
申请日：2012-12-03
申请人： Fujitsu Limited
发明人： Hiroyuki SATOU , Azuma MATSUURA
IPC分类号： G06F17/50
CPC分类号： G06F17/5009 , G06F19/701 , G09B23/26
摘要： A molecular design apparatus is disclosed. Expansion coefficients applied to basis functions are calculated by expanding molecular orbital functions used to draw molecular orbitals based on the molecular structure design data. First molecular orbital data in which the expansion coefficients are corresponded to the basis functions is stored to the storage part. A coefficient threshold is determined for the expansion coefficients of the basis functions by using a drawing threshold which indicates a constant function value, to draw the molecular orbital functions as an isosurface of the constant function value on a screen of a display device. Second molecular orbital data pertinent to the expansion coefficients is stored based on the coefficient threshold to the storage part.
摘要翻译：公开了一种分子设计装置。基于分子结构设计数据扩展用于绘制分子轨道的分子轨道函数来计算应用于基函数的扩展系数。膨胀系数对应于基础函数的第一分子轨道数据被存储到存储部分。通过使用指示常数函数值的绘图阈值来确定基函数的扩展系数的系数阈值，以在显示装置的屏幕上绘制作为常数函数值的等值面的分子轨道函数。与扩展系数相关的第二分子轨道数据基于系数阈值被存储到存储部分。

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