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33 results about "Electron orbital" patented technology

An electron orbital describes the orbit of an electron around the nucleus. An electron orbital describes a three-dimensional space where an electron can be found 90% of the time. An electron orbital describes the exact distance of an electron from the nucleus.

Tissue Marking Devices and Systems

InactiveUS20080097199A1Maximize detectabilitySurgeryVaccination/ovulation diagnosticsElectron orbitalClosed loop
A marker for marking a site within the body of a mammalian patient is positioned within the tissue of a patient. The marker may be placed in the first instance by a needle or the like or placed where a tissue sample has been removed. The marker has a plurality of loops each at various angles to the other such that when positioned within the patient, one of the loops is positioned orthogonal to a magnetic field of a metal detector. Various shapes of markers may be used, including electron orbital shapes, chains of loops or barbells. Barbs or other anchoring elements may be used to stabilize the marker's position. Normal delivery techniques as needles, catheters or cannulas may readily position the marker within the patent. By having the marker so designed and positioned, at least one of the closed loops is detectable by a metal detection beam of a metal detection device.
Owner:MULLEN DAVID

Ferritic heat resistant steels

InactiveUS6174385B1Use of materialElectron orbitalBond order
A method of designing a ferritic iron-base alloy having excellent characteristics according not to the conventional trial-and-error technique but to a theoretical method, and a ferritic heat-resistant steel for use as the material of turbines and boilers usable even in an ultrasupercritical pressure power plant. Specifically, the d-electron orbital energy level (Md) and the bond order (Bo) with respect to iron (Fe) of each alloying element of a body-centered cubic iron-base alloy are determined by the Dv-Xalpha cluster method, and the type and quantity of each element to be added to the alloy are determined in such a manner that the average Bo value and average Md value represented respectively by the following equations:coincide with particular values conforming to the characteristics required of the alloy; wherein Xi represents atomic fraction of an alloying element i, and (Bo)i and (Md)i represent respectively the Bo value and Md value of the element i. Preferably, the average Bo value and average Md value are, respectively, in the ranges of 1.805 to 1.817 and 0.8520 to 0.8628.
Owner:THE KANSAI ELECTRIC POWER CO

Environment-friendly aqueous road paint and manufacturing method thereof

The invention discloses environment-friendly aqueous road paint and manufacturing method thereof. Components such as water, a dispersing agent, inorganic salt fillers, diatomite, a wetting agent, rutile type titanium white powder, photocatalyst, acrylic emulsion, a pH regulating agent, a defoaming agent, a thickening agent, a film forming aid, and the like are sufficiently mixed according to a certain process flow. By utilizing the strong adsorptive capacity of the diatomite, harmful substances in vehicle exhausts are absorbed in a coating containing the photocatalyst, and the photocatalyst absorbs optical energy amount to below bandgap energy under the irradiation of light so as to ensure that electrons of the photocatalyst obtain certain energy to separate from the constraints of atomic nucleuses and electron orbits and become free electrons, thus various harmful gases in the vehicle exhausts, such as carbon monoxide, hydrocarbons, nitric oxides and the like can be oxidized and decomposed to finally form carbon dioxide, water and other innocuous substances having no harm to the human body so as to achieve the purpose of degrading the vehicle exhausts, thereby reducing photochemical smog phenomena.
Owner:CHINA PAINT MFG CO SHENZHEN

Colorimetric and fluorimetric fluoride sensing

The present invention generally relates to fluoride receptor reagent compounds comprising one or more N-aryl or heteroaryl substituted 1,4,5,8-naphthalenetetracarboxydiimide (NDI) units and an associated method for the detection of fluoride in a composition. π-electron orbitals present in the NDI unit of the reagents form a complex with fluoride anions. It is believed that the anion-π interaction results in a charge transfer process between the fluoride anion and the NDI unit, resulting in a number of measurable effects (e.g., colorimetric response).
Owner:FLORIDA STATE UNIV RES FOUND INC

Methods and devices for measuring orbital angular momentum states of electrons

ActiveUS9960008B2Measurement resolutionElectric discharge tubesPhase correctionElectron orbital
A device for measuring electron orbital angular momentum states in an electron microscope includes the following components aligned sequentially in the following order along an electron beam axis: a phase unwrapper (U) that is a first electrostatic refractive optical element comprising an electrode and a conductive plate, where the electrode is aligned perpendicular to the conductive plate; a first electron lens system (L1); a phase corrector (C) that is a second electrostatic refractive optical element comprising an array of electrodes with alternating electrostatic bias; and a second electron lens system (L2). The phase unwrapper may be a needle electrode or knife edge electrode.
Owner:UNIVERSITY OF OREGON

Molecular identification and electron resonance system and method

A method of calculating an electron resonance spectra data value for each of one or more chemical constituents. In one embodiment, one or more potential electron capture orbitals is identified for each of the one or more chemical constituents; an electron orbital wavefunction is determined for each of the one or more potential electron capture Orbitals; and a theoretical electron resonance spectra data value is generated for each of the one or more chemical constituents. In another embodiment, a theoretical electron resonance spectra data value may be used to identify an unknown chemical constituent.
Owner:UNIVERSITY OF VERMONT

Method for adjusting magnetic anisotropy of magnetic tunnel junction and corresponding magnetic tunnel junction

The invention belongs to the field of spintronics application, and discloses a method for adjusting magnetic anisotropy of a magnetic tunnel junction and the corresponding magnetic tunnel junction, the adjusting method is specifically characterized in that a metal interlayer is inserted into a film layer structure of the magnetic tunnel junction to control contribution of an electron orbit coupling effect, so that adjustment of the magnetic anisotropy of the magnetic tunnel junction is realized; an initial film layer structure of the magnetic tunnel junction sequentially comprises a barrier layer, a ferromagnetic layer and a non-magnetic metal covering layer. The method is based on the interface effect, the distribution of the Bloch electronic state near the Fermi level is changed by adding the metal interlayer, so that the contribution of a coupling action item between electron orbits is controlled, the magnetic anisotropy of the magnetic tunnel junction is accurately adjusted (such as atomic magnetic moment and magnetic anisotropy performance, magnetoelectric coefficient and the like of the magnetic tunnel junction), and various requirements in practical application are met. Especially, high enough vertical magnetic anisotropy can be obtained to solve the problem that the writing power consumption of the spin transfer torque magnetic memory is too high.
Owner:HUAZHONG UNIV OF SCI & TECH

Formed body, production method thereof, electronic device member and electronic device

The present invention is a formed body, a production method thereof, an electronic device member comprising the formed body, and an electronic device comprising the electronic device member, the formed body being formed by sequentially layering a base layer, a primer layer and a gas barrier layer, characterized in that: the primer layer is configured from a material containing at least carbon atoms, oxygen atoms and silicon atoms, and in which the binding energy peak position of the 2p electron orbital in the silicon atom is 101.5 to 104 eV in the X-ray photoelectron spectroscopy (XPS) measurement; and the gas barrier layer is configured from a material containing (I) a layer obtained by implanting an ion in a polymer layer containing at least one type selected from a group comprising a polysilazane-based compound, a polyorganosiloxane-based compound, a polycarbosilane-based compound and a polysilane-based compound, or (II) at least oxygen atoms and silicon atoms, the proportion of oxygen atoms present being 60 to 75%, the proportion of nitrogen atoms present being 0 to 10%, and the proportion of silicon atoms present being 25 to 35%, with respect to the entire amount of oxygen atoms, nitrogen atoms and silicon atoms in the surface portion, and the film density in the surface layer portion being 2.4 to 4.0 g / cm3.
Owner:LINTEC CORP

Vortex electronic mode identification system, method and device and electronic equipment

The invention discloses a vortex electron modal identification system, method and device and electronic equipment. The system comprises a vortex electron generation module, a diffraction amplification module, an image receiving and collecting module, a data processing and recognition module, a training data preparation sub-module, an artificial intelligence model training sub-module and a modal identification module. Cyclotron electrons generated by the vortex electron generation module are coupled with the orbital angular momentum to generate vortex electron beams carrying different modes of OAM (orbital angular momentum); the diffraction amplification module diffracts and amplifies the vortex electron beam. The image receiving and collecting module is used for receiving the vortex electron beam subjected to diffraction amplification and collecting an OAM field intensity distribution image; the data processing and identification module receives the OAM field intensity distribution image and carries out OAM modal identification. The system not only realizes vortex electronic orbital angular momentum modal identification, but also can reduce the influence of nonlinear distortion on an identification result, is relatively high in identification accuracy, and is very low in hardware complexity and cost.
Owner:TSINGHUA UNIV

Metal monatomic doped biomass charcoal adsorption material as well as preparation method and application thereof

The invention relates to a metal monatomic doped biomass charcoal adsorption material, a preparation method and application thereof. The metal monatomic doped biomass charcoal adsorption material has the advantages that the environmental concentration in drinking water is 0.3 mu g / Llt; clt; ct; 1 [mu] g / L) difficult-to-degrade organic matters are efficiently adsorbed and removed. An atomic-scale heterojunction interface exists in the material, so that an effective interface electric field can be formed, a monatomic structure is combined, an effective electron migration channel is constructed, and the electron migration capability is enhanced. In the process of adsorbing the organic matters with the environment concentration difficult to degrade in the water body, metal monatomic atoms generate relatively strong coulomb force and can attract a part with heterogeneous charges in a target object; c atoms in the second shell layer belonging to metal single atoms can effectively activate electrons in electron orbits on the outer layers of the metal atoms, and strong interaction between the C atoms and the electrons can further improve the adsorption performance and the adsorption stability, so that high-efficiency removal of environment-concentration refractory organics in drinking water is realized. In addition, the adsorption material is simple in preparation process, wide in raw material source, low in price and easy for large-scale production.
Owner:NORTH CHINA ELECTRIC POWER UNIV (BAODING)

Preparation method of EIGZO target material

The invention provides a preparation method of an EIGZO target material, and belongs to the field of target materials. According to the invention, indium oxide powder is used as a base material, and erbium oxide is added to regulate and control the carrier concentration in the semiconductor, so that the stability of the oxide semiconductor is improved, the doping amount of erbium ions is low, the5s electron orbit integrity of In can be ensured, and the advantage of high mobility is ensured, meanwhile, indium oxide, erbium oxide, gallium oxide and zinc oxide are compounded, so that the light stability of the oxide semiconductor is further improved, and besides, by adopting a mode of sintering without introducing oxygen and then introducing oxygen, the relative density of the obtained EIGZOtarget material is improved, and the oxide semiconductor is further ensured to have better mobility.
Owner:XIANDAO THIN FILM MATERIALS GUANGDONG CO LTD

Electrochemical catalyst structure and method of fabricating the same

ActiveUS20180006311A1Promote high performanceHigh stability high performanceCell electrodesScandium oxides/hydroxidesElectron orbitalMetal
The present invention relates to an electrochemical catalyst structure and a method for producing the same. The electrochemical catalyst structure may include a catalyst layer including a perovskite based oxide as an electrochemical oxygen reduction catalyst; and a modifying layer being in contact with the catalyst layer and including a transition metal oxide capable of chemical interaction with a metal of the perovskite based oxide through electron orbital hybridization.
Owner:IND ACADEMIC CORP FOUND YONSEI UNIV

Methods and devices for measuring orbital angular momentum states of electrons

A device for measuring electron orbital angular momentum states in an electron microscope includes the following components aligned sequentially in the following order along an electron beam axis: a phase unwrapper (U) that is a first electrostatic refractive optical element comprising an electrode and a conductive plate, where the electrode is aligned perpendicular to the conductive plate; a first electron lens system (L1); a phase corrector (C) that is a second electrostatic refractive optical element comprising an array of electrodes with alternating electrostatic bias; and a second electron lens system (L2). The phase unwrapper may be a needle electrode or knife edge electrode.
Owner:UNIVERSITY OF OREGON

Method and device for reconstructing electron orbit space distribution and electron beam function

The invention discloses a method and device for reconstructing electron orbit space distribution and an electron beam function, and the method comprises the steps: controlling a mobile electron beam to scan a sample, and obtaining the diffraction intensity of each scanning position of the sample; initializing a sample transmission function and an electron beam function, establishing a forward propagation model containing to-be-optimized parameters according to the diffraction intensity, the sample transmission function and the electron beam function, and calculating a loss function value; the derivative of the loss function about the to-be-optimized parameter is solved, the gradient of the to-be-optimized parameter in the sample transmission function and the electron beam function is obtained, the to-be-optimized parameter is optimized according to the gradient, the loss function value is updated, the iteration process is repeated until the iteration termination condition is met, and the optimized sample transmission function and the optimized electron beam function are output. According to the embodiment of the invention, the resolution of sub-pixel precision can be realized, and parameterized information such as atomic position and electron orbit space distribution can be directly obtained on the basis of keeping the advantages of traditional laminated imaging.
Owner:TSINGHUA UNIV

Colorimetric and fluorimetric fluoride sensing

The present invention generally relates to fluoride receptor reagent compounds that are derived from one or more N-aryl or heteroaryl substituted 1,4,5,8-naphthalenetetracarboxydiimide (NDI) units. The invention also relates to associated methods for the detection of fluoride in a composition. π-electron orbitals present in the NDI unit of the reagents form a complex with fluoride anions. It is believed that the anion-π interaction results in a charge transfer process between the fluoride anion and the NDI unit, resulting in a number of measurable effects (e.g., colorimetric response).
Owner:FLORIDA STATE UNIV RES FOUND INC

Organic metal iridium complex, electroluminescent material and application thereof

The invention provides an organic metal iridium complex, an electroluminescent material and application thereof. The organic metal iridium complex provided by the invention has a structure as shown in a formula I. Pyridine and carbazole (or indolocarbazole) are adopted as organic metal iridium luminescent ligands to synthesize a novel red luminescent material, and the pyridine (or substituted pyridine) leading LUMO and the carbazole (or indolocarbazole) leading HOMO are bonded to form the ligands. An N atom in carbazole or indolocarbazole is located at a para-position of a metal Ir bonded benzene ring, so that lone pair electron power supply on the N atom is favorably induced to an empty electron d orbit on the metal Ir, and a red-shifted metal-ligand charge transfer complex MLCT is formed; acetylacetone or a derivative thereof is used as an auxiliary ligand to form a metal iridium complex with metal iridium; the compound can be used as a photoluminescent material to be applied to biomedical fluorescence imaging, and can also be used as an organic light-emitting device OLED to be applied to products such as automobile taillights and panchromatic flat display screens.
Owner:冠能光电材料(深圳)有限责任公司 +1

Molecular electron energy information calculation method and system

The invention provides a molecular electron energy information calculation method and system. The method comprises the following steps of: calculating a binary number sequence group A and a quaternarynumber sequence group B of all electronic orbits according to the atomic orbit truncation radius of a to-be-calculated molecular system, and reducing the binary number sequence group A and the quaternary number sequence group B to obtain a binary number sequence group A1 and a quaternary number sequence group B1; and reducing the quaternary number sequence group B1 to obtain a quaternary number sequence group B2, and dividing the quaternary number sequence group B2 into a radial basis function interpolation base point set B21 and a radial basis function interpolation calculation point set B22. According to the method and the system, the time overhead of the whole calculation process can be greatly reduced, and the calculation and evaluation of the electron energy information of larger-scale molecules can be completed within the same calculation time.
Owner:CHINA PETROLEUM & CHEM CORP +1

A method for analyzing the performance of resistance valve plate in zinc oxide arrester

The invention discloses a method for analyzing the performance of a resistance valve plate in a zinc oxide lightning arrester. The first principle is used to construct the two-phase grain boundary structure of a ZnO resistance valve plate by a computer; the CASTEP software package is used to optimize the structure of the unit cell; Perform relaxation calculations on the grain boundary structure, compare the grain boundary structure before and after relaxation, and analyze the atomic displacement; perform secondary differential charge density analysis and atomic electron population analysis on the relaxed grain boundary structure; conduct electronic potential energy of the grain boundary structure Analysis and interfacial atomic fractional wave density of states analysis. Compared with the experimental measurement method, the present invention studies the microstructure existing inside the ZnO resistance valve sheet, analyzes the built-in electric field of the grain boundary structure, determines the charge amount of the electron track of the interface atoms, analyzes the bonding situation of the atoms in the layer sheet, and analyzes the internal electric field of the grain boundary structure. It is of great significance to improve the nonlinear volt-ampere characteristics of materials and develop high-performance zinc oxide arresters.
Owner:CHINA THREE GORGES UNIV

Method for adjusting and controlling DM interaction of ferromagnetic multilayer film

The invention discloses a method for adjusting and controlling interaction of a ferromagnetic multilayer film, belongs to the technical field of high-density information storage and sensing, and relates to a method for adjusting and controlling DM interaction of a ferromagnetic multilayer film. The platinum (Pt) / cobalt (Co) / tantalum (Ta) multilayer film is deposited on a Si substrate which is subjected to surface acidizing treatment and ultrasonic cleaning. After deposition is completed, As ions are implanted into the film, the spin-orbit coupling strength of the multilayer film is influenced through As ion adjustment and electron orbit occupation at an interface, and therefore the DM interaction of the ferromagnetic multilayer film is adjusted and controlled. According to the method, orbit occupation of the multilayer film interface is directly adjusted through an As ion implantation method, and therefore the spin-orbit coupling effect is changed, the DM interaction of the multilayer film interface is finally adjusted and controlled, and the method does not depend on a special material system and has universality; and according to the method, different degrees of adjustment and control of DM interaction can be realized by changing parameters such as an implanted ion source, implanted energy and implanted density, the process is simple, the cost is low, controllability is high, and the method can be applied to the spintronics technology in the future.
Owner:UNIV OF SCI & TECH BEIJING

A method for tuning the dm interaction of ferromagnetic multilayer films

A method for regulating the interaction of ferromagnetic multilayer films belongs to the technical field of high-density information storage and sensing. Platinum Pt / cobalt Co / tantalum Ta multilayer film is deposited on Si substrate after surface acid treatment and ultrasonic cleaning. After the deposition is completed, arsenic and As ions are implanted into the film, and the electron orbital occupation at the interface is adjusted by As ions to affect the spin-orbit coupling strength of the multilayer film, thereby regulating the DM interaction of the ferromagnetic multilayer film. The present invention directly adjusts the orbital occupancy of the multilayer film interface through the method of As ion implantation, thereby changing the spin-orbit coupling effect, and finally regulating the DM interaction of the multilayer film interface. This method does not depend on a special material system and is universal Moreover, this method can achieve different degrees of regulation of DM interaction by changing parameters such as implantation ion source, implantation energy, and implantation density. The process is simple, the cost is low, and the controllability is strong. It can be applied to future spintronics technology .
Owner:UNIV OF SCI & TECH BEIJING

Nanocomposites from stable dispersions of carbon nanotubes in polymeric matrices using dispersion interaction

ActiveUS9493635B2Reduced mechanical and multifunctional propertyGood dispersionMaterial nanotechnologyFiberElectron orbital
Stable dispersions of carbon nanotubes (CNTs) in polymeric matrices include CNTs dispersed in a host polymer or copolymer whose monomers have delocalized electron orbitals, so that a dispersion interaction results between the host polymer or copolymer and the CNTs dispersed therein. Nanocomposite products, which are presented in bulk, or when fabricated as a film, fiber, foam, coating, adhesive, paste, or molding, are prepared by standard means from the present stable dispersions of CNTs in polymeric matrices, employing dispersion interactions, as presented hereinabove.
Owner:NASA

A method based on first-principles computational design to confine metal oxide agglomeration by low-valent metal ion doping

A method for confining metal oxide agglomeration through low-valent metal ion doping is designed based on first-principles calculations, and relates to a method for confining metal oxide agglomeration through metal ion doping. The present invention is to solve the existing technical problem of oxide agglomeration. The first-principles calculation proposed and adopted in the present invention can calculate the adsorption capacity of the oxide surface for hydroxyl groups from the atomic scale and based on element properties and crystal structure. The electron orbital hybridization and charge transfer between elements were quantitatively analyzed, so as to reveal the mechanism of metal ion-doped modified oxides adsorbing hydroxyl groups, and to design metal ion-doped components that can control the agglomeration characteristics of oxides.
Owner:HARBIN INST OF TECH

Method, system and medium for measuring electron orbital radius based on attosecond fringe spectroscopy

The invention relates to a method, a system and a medium for measuring electron orbit radius based on attosecond fringe spectrum. The method includes acquiring the attosecond fringe spectrum generated by a plurality of infrared electric fields and a single attosecond pulse laser acting on a working gas respectively, and obtaining Under multiple electron initial positions, multiple classical fringe trajectories are generated by multiple infrared electric fields and a single attosecond pulsed laser acting on the working gas respectively; the photoionization time delay of the working gas is obtained according to the attosecond streak spectrum, and according to the multiple The multiple classical photoionization time delays corresponding to the working gas are obtained from each classical fringe trajectory; the electron orbital radii corresponding to the working gas are obtained according to the photoionization time delay and the multiple classical photoionization time delays. Based on the attosecond fringe spectrum, the invention can realize the direct measurement of the electron orbital radius. The method is simple in theory, low in calculation difficulty, small in calculation amount and high in precision.
Owner:WUHAN INSTITUTE OF TECHNOLOGY

A kind of europium metal organic framework material and its preparation method and application

The invention relates to the technical field of fluorescent probes, and provides a metal organic framework material, the structural unit of which is Eu(DTA) 1.5 (H 2 O)]·H 2 O, wherein DTA is 2,5-bis(1H-imidazol-1-yl) terephthalate; the metal-organic framework material belongs to the triclinic system, space group, has a tsf-type three-dimensional topology, and is in a three-dimensional framework There are uncoordinated nitrogen and oxygen atoms in . When utilizing the material provided by the invention to carry out Fe 3+ Or when nitrobenzene is recognized, after the uncoordinated nitrogen and oxygen atoms in the molecule combine with it, the nitrogen and oxygen atoms with electron-donating ability can transfer their electrons at the highest energy level to the fluorescent group in the excited state The electron orbits vacated by the group prevent the electrons excited by light from directly transitioning to the original ground state orbitals to emit fluorescence, which leads to fluorescence quenching, thus achieving the realization of Fe 3+ or the identification of nitrobenzene.
Owner:QINGDAO UNIV OF SCI & TECH +1

Composite material, quantum dot light emitting diode and preparation method of quantum dot light emitting diode

The invention discloses a composite material, a quantum dot light-emitting diode and a preparation method of the quantum dot light-emitting diode. The composite material comprises quantum dots and MN4 type semimetal, the quantum dots are combined with the MN4 type semimetal, and M in the MN4 type semimetal is a metal atom with the outermost layer being a 3d electron orbit. In the invention, as the MN4 type semimetal has high carrier mobility, the carrier transport performance of the quantum dots can be improved by combining the MN4 type semimetal with the quantum dots, electrons and holes are promoted to be effectively compounded on the quantum dots, and the luminous efficiency of the device is improved; meanwhile, the influence of exciton accumulation on the performance of the device can be reduced, and the stability of the device is improved.
Owner:TCL CORPORATION

Element odd spiral model, element chess and manufacturing method thereof

The invention relates to an element odd spiral model and a manufacturing method thereof and an element chess and a manufacturing method thereof, and belongs to the field of chemistry, and the manufacturing method of the element odd spiral model mainly comprises the following steps: setting a group of blocks G (x, y), and arranging the blocks G (x, y) to obtain a model body; setting the block G (x, y) meeting the first condition R as an element block GR (x, y); the element block GR (x, y) is used for providing an element active orbit conforming to atomic extranuclear electron distribution characteristics; and setting chemical parameters on the element blocks. According to the method, the element odd spiral model with a simple arrangement effect is obtained through a simple and automatic technical means, distribution of chemical elements in the model accords with an atom extranuclear electron orbit rule, a scientific research, education and enlightenment tool with multiple technical view research values is provided, the interestingness of chemical research and teaching is improved, and the method is suitable for popularization and application. And the technical progress in the chemical and physical fields is promoted.
Owner:王大鹏

Method for limiting metal oxide agglomeration through low-valence metal ion doping based on first principle calculation design

The invention discloses a method for limiting metal oxide agglomeration through low-valence metal ion doping based on first principle calculation design, and relates to a method for limiting metal oxide agglomeration through metal ion doping. The invention aims to solve the technical problem of oxide agglomeration in the prior art. The first principle is adopted for calculation, and the hydroxyl adsorption capacity of the oxide surface can be calculated from the atomic scale on the basis of element characteristics and crystal structures. And quantitative analysis is carried out on electron orbital hybridization, charge transfer and the like among the elements, so that the mechanism that the metal ion doped modified oxide adsorbs hydroxyl is disclosed, and metal ion doped components capable of regulating and controlling the agglomeration characteristic of the oxide are designed.
Owner:HARBIN INST OF TECH

Method for acquiring molecular representation data and method for acquiring molecular attributes

The invention provides a method for acquiring molecular representation data based on molecular structure information, which comprises the following steps: for each atom forming a molecule, acquiring each electron orbit structure data of the outer layer of a single atom, and generating each electron orbit structure data based on wave function representation, each electron orbit structure data represented by the wave function is used as atomic structure data; in a voxel space of a single atom forming a molecule, combining electron orbit structure data represented based on a wave function to form an atomic convolution kernel based on the wave function; and in the whole voxel space of all atoms forming the molecule, convolution operation is performed on each atom forming the molecule through the wave function-based atomic convolution kernel corresponding to each atom, and after convolution operation is performed on each atom of the molecule through the corresponding wave function-based atomic convolution kernel, voxel-based visual molecular representation data is generated. The invention further provides a molecular attribute acquisition method.
Owner:BEIJING INFORMATION SCI & TECH UNIV
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