Molecule design support apparatus and computer-readable storage medium
    1.
    发明授权
    Molecule design support apparatus and computer-readable storage medium 有权
    分子设计支持设备和计算机可读存储介质

    公开(公告)号:US08271250B2

    公开(公告)日:2012-09-18

    申请号:US11976360

    申请日:2007-10-24

    IPC分类号: G06G7/58

    摘要: A molecule design support apparatus has an input part, a display to display on a screen thereof a three-dimensional molecular structure by a half vector format or a ball-and-stick format, and a determining part to determine, in the molecular structure, an end that is to become a target of a coordinate modification with respect to a molecule in its entirety, in response to a bond axis of the molecule specified from the input part. The apparatus further has a modifying part to make a modification of the molecular structure based on the specified bond axis and the end that is the target of the coordinate modification, in response to the modification specified from the input part, and a display part to display a modified molecular structure on the screen of the display based on a determination made by the determining part and the modification made by the modifying part.

    摘要翻译: 分子设计支持装置具有输入部分,通过半矢量格式或球形格式在其屏幕上显示三维分子结构的显示器,以及确定部件,在分子结构中, 响应于从输入部分指定的分子的键轴,成为关于整体上的分子的坐标修饰的目标。 该装置还具有修改部分,以响应于从输入部分指定的修改而基于指定的键合轴和作为坐标修改的目标的结束的分子结构的修改,以及显示部分 基于由确定部分进行的确定和由修改部分进行的修改而在显示器的屏幕上的修改的分子结构。

    MOLECULAR FORCE FIELD ASSIGNMENT METHOD, MOLECULAR FORCE FIELD ASSIGNMENT APPARATUS AND MOLECULAR FORCE FIELD ASSIGNMENT PROGRAM
    2.
    发明申请
    MOLECULAR FORCE FIELD ASSIGNMENT METHOD, MOLECULAR FORCE FIELD ASSIGNMENT APPARATUS AND MOLECULAR FORCE FIELD ASSIGNMENT PROGRAM 有权
    分子力场分配方法,分子力场分配装置和分子力场分配程序

    公开(公告)号:US20090182514A1

    公开(公告)日:2009-07-16

    申请号:US12410874

    申请日:2009-03-25

    IPC分类号: G06F19/00

    CPC分类号: G06F19/701 Y10T436/11

    摘要: A molecular force field assignment method for assigning a molecular force field to a molecule having a desired molecular structure, includes a step of specifying a combination according to whether or not an interatomic distance between a first and second atoms, obtained by analyzing a molecular structure with a molecular orbital method, exceeds a prescribed threshold value.

    摘要翻译: 用于将分子力场分配给具有所需分子结构的分子的分子力场分配方法包括根据通过分析分子结构获得的第一和第二原子之间的原子间距离是否指定组合的步骤, 分子轨道法超过规定的阈值。

    APPARATUS, METHOD, AND RECORDING-MEDIUM FOR MOLECULAR STRUCTURE CONSTRUCTION AND MOLECULAR STRUCTURE DESIGN
    6.
    发明申请
    APPARATUS, METHOD, AND RECORDING-MEDIUM FOR MOLECULAR STRUCTURE CONSTRUCTION AND MOLECULAR STRUCTURE DESIGN 审中-公开
    分子结构和分子结构设计的装置,方法和记录介质

    公开(公告)号:US20120191436A1

    公开(公告)日:2012-07-26

    申请号:US13357391

    申请日:2012-01-24

    IPC分类号: G06G7/58

    CPC分类号: G16C10/00 G16B15/00

    摘要: A molecular structure construction assisting apparatus includes a storage unit configured to store a data structure pertaining to a molecular structure, the data structure including at least a molecule data structure including an atom data structure pertaining to an atom, a bond axis data structure pertaining to a bond axis, and a molecule main data structure, an element data structure pertaining to an element of the atom, a display unit configured to display the molecular structure, an operation unit configured to instruct a target atom to be arranged in the molecular structure, a molecular structure design unit configured to derive a hybrid orbital of the target atom and a localized molecular orbital pertaining to a bond formed between the target atom and another atom of the molecular structure by using the data structure.

    摘要翻译: 分子结构构造辅助装置包括:存储单元,被配置为存储与分子结构有关的数据结构,所述数据结构至少包括分子数据结构,所述分子数据结构包括与原子有关的原子数据结构, 键轴和分子主数据结构,属于原子元素的元素数据结构,被配置为显示分子结构的显示单元,被配置为指示以分子结构排列的目标原子的操作单元, 分子结构设计单元被配置为通过使用数据结构来导出靶原子的混合轨道和与目标原子和分子结构的另一个原子之间形成的键相关的局部分子轨道。

    Organometallic complex, luminescent solid, organic EL element and organic EL display
    7.
    发明申请
    Organometallic complex, luminescent solid, organic EL element and organic EL display 有权
    有机金属配合物,发光固体,有机EL元件和有机EL显示器

    公开(公告)号:US20060243966A1

    公开(公告)日:2006-11-02

    申请号:US11376274

    申请日:2006-03-16

    IPC分类号: H01L51/00 C07F9/66 C07F15/00

    摘要: An object of the invention is to provide an organic EL element which uses an organometallic complex emitting light by phosphorescence and which represents excellent luminous efficiency, etc; or the like. The organic EL element of the invention includes the organometallic complex, where the organometallic complex includes a metal atom, and a tridentate ligand, where the tridentate ligand binds to the metal atom tridentately via two nitrogen atoms and a carbon atom, and the carbon atom is located between the two nitrogen atoms, and where the tridentate ligand has two azomethine bonds (—C═N—), and each nitrogen atom in the azomethine bonds coordinates to the metal atom. Preferably, in one aspect, the organometallic complex includes a monodentate ligand which binds to the metal atom monodentately, and in another aspect, the metal atom is Pt.

    摘要翻译: 本发明的目的是提供一种有机EL元件,其使用通过磷光发光的有机金属络合物,其表现出优异的发光效率等; 或类似物。 本发明的有机EL元件包括有机金属络合物,其中有机金属络合物包括金属原子,三齿配体,其中三齿配体通过两个氮原子和碳原子三次结合金属原子,并且碳原子是 位于两个氮原子之间,其中三齿配体具有两个偶氮甲碱键(-CN-),并且偶氮甲碱键中的每个氮原子与金属原子配位。 优选地,一方面,有机金属络合物包括单齿配体,其单独结合金属原子,另一方面,金属原子是Pt。

    Organic electroluminescent element and organic electroluminescence display using the same
    8.
    发明授权
    Organic electroluminescent element and organic electroluminescence display using the same 有权
    有机电致发光元件和使用其的有机电致发光显示器

    公开(公告)号:US06773832B2

    公开(公告)日:2004-08-10

    申请号:US10745671

    申请日:2003-12-29

    IPC分类号: H05B3314

    摘要: An organic EL element, wherein a material comprising an arylaminozethrene compound represented by the following general formula is used as the material of a light emitting layer: wherein at least one of R1 to R14 is an arylamino group of the formula —NRR′ or —NR2 (R represents a substituted or unsubstituted aromatic group having a single aromatic ring or a condensed aromatic ring with up to five rings, and R′ represents H, halogen, —OH, —OCH3, or an alkyl group), and others represent H, halogen, —OH, —OCH3, alkyl, or an aforementioned substituted or unsubstituted aromatic group.

    摘要翻译: 一种有机EL元件,其中使用由以下通式表示的芳基氨基乙烯基化合物的材料作为发光层的材料:其中R 1至R 14中的至少一个为式-NRR'或-NR2的芳基氨基 (R表示具有单个芳香环的取代或未取代的芳基或至多5个环的稠合芳环,R'表示H,卤素,-OH,-OCH 3或烷基),其它表示H, 卤素,-OH,-OCH 3,烷基或上述取代或未取代的芳基。

    Molecular orbital modeling system with an improved function processor
    10.
    发明授权
    Molecular orbital modeling system with an improved function processor 失效
    具有改进功能处理器的分子轨道建模系统

    公开(公告)号:US5742290A

    公开(公告)日:1998-04-21

    申请号:US714286

    申请日:1996-09-18

    摘要: A function processing system processes functions to make a three-dimensional display on a screen of a display means by connecting a plurality of lattice points of a space coordinate in a three-dimensional space region. The function processing system includes a computing system for computing a function value at each of the lattice points by a multivariable function having the space coordinate as an independent variable, where the computing system replaces the multivariable function by a product of a predetermined number of single variable functions and computing each of the single variable functions in advance so that the multivariable function is computed based on function values of each of the single variable functions, and a storage unit for storing the function values of the single variable functions which are computed in advance by the computing system. The computing system reads the stored function values of the single variable functions from the storage unit when computing the multivariable function.

    摘要翻译: 功能处理系统通过连接三维空间区域中的空间坐标的多个格子点来处理在显示装置的屏幕上进行三维显示的功能。 功能处理系统包括计算系统,用于通过具有空间坐标作为独立变量的多变量函数来计算每个格点处的函数值,其中计算系统用预定数量的单个变量的乘积替换多变量函数 功能并且预先计算每个单个可变函数,使得基于每个单个可变函数的函数值来计算多变量函数;以及存储单元,用于存储单个可变函数的函数值,该函数值预先由 计算系统。 当计算多变量函数时,计算系统从存储单元读取存储的单个变量函数的函数值。