Abstract: A storage medium stores an identifying program that causes a computer to execute selecting, from a molecule in a structurally stable state, a second atom and a third atom that combine with a first atom; calculating a first angle between a first straight line passing through the first atom and the selected second atom and a second straight line passing through the first atom and the selected third atom, by referring to a first storage unit in which position information of each atom in the molecule is stored; and identifying a hybrid orbital type of the first atom based on the calculated first angle, by referring to a second storage unit which is stored a condition satisfied by a bond angle formed by the atom and two atoms that combine with the atom being stored in the second storage unit in association with a hybrid atomic orbital type.

Abstract: 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.

Abstract: 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.

Abstract: A storage medium stores an identifying program that causes a computer to execute selecting, from a molecule in a structurally stable state, a second atom and a third atom that combine with a first atom; calculating a first angle between a first straight line passing through the first atom and the selected second atom and a second straight line passing through the first atom and the selected third atom, by referring to a first storage unit in which position information of each atom in the molecule is stored; and identifying a hybrid orbital type of the first atom based on the calculated first angle, by referring to a second storage unit which is stored a condition satisfied by a bond angle formed by the atom and two atoms that combine with the atom being stored in the second storage unit in association with a hybrid atomic orbital type.

Abstract: An apparatus for predicting an acid dissociation constant, includes: a memory configured to store index value-containing data, element pair-containing data, and index value group-containing data, the index value-containing data containing an index value of an interatomic bond of a target molecule determined on the basis of the value of the electron density of the interatomic bond, the element pair-containing data containing a coefficient value specific to two elements that serves for the interatomic bond, the index value group-containing data entirely covering the target molecule and being based on the index value-containing data and the element pair-containing data; and an acid dissociation constant prediction unit that predicts an acid dissociation constant from the index value group-containing data and the element pair-containing data.

Abstract: 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.

Abstract: 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.

Abstract: 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.

Abstract: A computer-implemented molecular design method constructs and stores a data structure including an atomic data structure, a bond axis data structure, a molecular data structure, an auxiliary data structure, and an event data structure, with respect to data of a given three-dimensional (3D) molecular structure. A partial structure that is a modifying target is determined using the data structure, based on an atom or bond axis that is specified. A modified 3D molecular structure in which the partial structure has been subjected to a modifying operation is specified. An Undo or Redo operation is performed on the specified modifying operation using the data structure.

Abstract: 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.

Abstract: A method for fabricating a semiconductor includes the steps of forming a porous insulation film and wires on a substrate, the wires embedded in the porous insulation film having a portion adjacent to the wires and a remote portion spaced apart from the wires; and applying an energy beam to the remote portion to change the structure of the porous insulation film such that an Young's modulus of the porous insulation film increased so as to substantially reinforce the strength of the porous insulation film.

Abstract: The method includes the steps of forming a porous insulation film and wires on the substrate, the wires embedded in the porous insulation film having a portion adjacent to the wires and a remote portion spaced apart from the wires; and applying an energy beam to the remote portion to change the structure of the porous insulation film such that an Young's modulus of the porous insulation film increased so as to substantially reinforce the strength of the porous insulation film.

Abstract: A computer-implemented molecular design method constructs and stores a data structure including an atomic data structure, a bond axis data structure, a molecular data structure, an auxiliary data structure, and an event data structure, with respect to data of a given three-dimensional (3D) molecular structure. A partial structure that is a modifying target is determined using the data structure, based on an atom or bond axis that is specified. A modified 3D molecular structure in which the partial structure has been subjected to a modifying operation is specified. An Undo or Redo operation is performed on the specified modifying operation using the data structure.

Abstract: 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.

Abstract: A method for fabricating a semiconductor is disclosed. The method includes the steps of forming a porous insulation film and wires on the substrate, the wires embedded in the porous insulation film having a portion adjacent to the wires and a remote portion spaced apart from the wires; and applying an energy beam to the remote portion to change the structure of the porous insulation film such that an Young's modulus of the porous insulation film increased so as to substantially reinforce the strength of the porous insulation film.

Abstract: 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.

Abstract: The present invention aims to provide metal complexes, suited to luminescent materials or color transfer materials in organic EL elements or lighting systems. The metal complexes according to the present invention comprise a metal atom, a tridentate ligand, and one of monodentate ligands and halogen atoms, wherein the tridentate ligand binds to the metal atom at three sites through three nitrogen atoms of a first nitrogen atom, a second nitrogen atom and a third nitrogen atom, and the one of monodentate ligands and halogen atoms binds to the metal atom. The metal complexes are preferably expressed by General Formula (1) shown below.

Abstract: 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.

Abstract: 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.

Abstract: An organic electroluminescent element contains a positive electrode, a negative electrode, and a thin organic layer arranged between the positive electrode and the negative electrode, wherein the thin organic layer comprises, as a luminescent material, a peropyrene compound represented by following Structural Formuala (1): wherein R1, R6, R8 and R13 may be the same as or different from one another and each represent a group represented by following Structural Formula (2); and R2, R3, R4, R5, R7, R9, R10, R11, R12 and R14 each represent hydrogen atom or a substituent: wherein R15 and R16 may be the same as or different from each other and each represent one of hydrogen atom, an alkyl group and an aryl group, where R15 and R16 may be bound to each other directly or indirectly.