40 results about "Quantum chemical" patented technology

A process for preparing high-oxygen water bathing solution features that the light-quantum chemical oxygen-dissolving mechanism is used to dissolve a great deal of oxygen in water. The high-oxygen water bathing solution so prepared can provide oxygen to human body, relieve fatigue, beautify face and prevent diseases.

A luminescent material contains a transition metal complex having at least one ligand in which the electron density in the p-orbital, which is in the outermost shell of a coordination element site of a metal at the level of the highest occupied molecular orbital calculated according to quantum chemical calculation (Gaussian09 / DFT / RB3LYP / 6-31G), is greater than 0.239 and less than 0.711.

The invention discloses a method and application for constructing polarized force fields and a method and system for predicting drug crystal forms. The method for constructing chemical molecule polarized force fields is suitable for being executed in one or more computation apparatuses, and comprises the following steps of: carrying out optimization computation on a quantum chemical structure of a chemical molecule on the basis of an ab initio calculation method so as to obtain a locally optimized molecular structure; calculating the difference between first energy of the locally optimized molecular structure when the charge of the molecular structure is neutral and second energy of the locally optimized molecular structure when the molecular structure has a predetermined positive-valence charge, and taking the difference as a vertical ion potential corresponding to the molecular structure; calculating polarized force field parameters of the molecular structure on the basis of the vertical ion potential and the locally optimized molecular structure, wherein the polarized force field parameters comprise a multi-pole vector of atom distribution, a multi-pole polarization rate of the atom distribution and a frequency-related polarization rate; and constructing a corresponding polarized force field model on the basis of the locally optimized molecular structure and the calculated polarized force field parameters.

The invention relates to the field of health risk assessment testing strategies, in particular to a method for predicting the skin permeability coefficient of organic chemicals. On the basis of obtaining the molecular structure of the compound, the quantitative structure-activity relationship (QSAR) is used to construct a prediction model by calculating the descriptors that characterize the structural features. Compared with the traditional test method for measuring skin penetration parameters, it is in line with animal welfare protection and reduces test time and cost. , which can quickly and effectively predict the skin permeability coefficient. The present invention is strictly in accordance with the 5 standards proposed by the Organization for Economic Co-operation and Development (OECD) for the construction and use of QSAR models, by calculating the physical and chemical properties, electrical properties, topology and quantum chemical parameters of compounds as predictive descriptors, and using K-S grouping to The original data is classified, and 7 optimal descriptors are screened out. Using the clear, simple, fast, and transparent GA-MLR algorithm, the model application domain is clear, and it has good fitting effect, robustness, and predictive ability. The skin permeability coefficient prediction model can accurately and efficiently predict the skin permeability coefficient of compounds, and provides an effective method for the health hazard assessment of organic compounds.

The invention discloses a method for predicting the reaction rate constant of chlorine free radicals of organic chemicals by using a quantitative structure-activity relationship model. Only through the basic molecular structure information of organic chemicals, calculate the quantum chemical descriptors with structural characteristics, and use the constructed QSAR prediction model to quickly and efficiently predict the k of organic chemicals Cl value. The method follows the QSAR model construction and verification guidelines promulgated by the Organization for Economic Co-operation and Development (OECD): using genetic algorithm-multiple linear stepwise regression analysis (GA-MLR) and support vector machine-multiple linear stepwise regression analysis ( SVM-MLR), high transparency and easy to apply; GA-MLR models all use quantum chemical descriptors, so the physical meaning of the descriptors is clear; it has a clear application domain and is applicable to a wide variety of organic compounds; it has good fit and robustness It is easy to program and can provide important data support for the environmental risk assessment and management of organic chemicals.

The invention discloses a method for quantitatively analyzing the photocatalytic performance of silver bromide clusters. The method is based on quantum chemical density functional theory to characterize and measure the photocatalytic performance of silver bromide clusters. Through the structural research of silver bromide clusters , to determine its stable structure, and analyze the electronic structure, absorption spectrum, and positions of valence and conduction bands of silver bromide clusters according to the energy band theory, and finally determine its photocatalytic performance. Combined with relevant experimental research literature, a method for characterizing and measuring the photocatalytic performance of clusters is summarized. The method does not require any experiments, and can characterize the photocatalytic performance of silver bromide clusters only by using quantum chemical theoretical calculation; the method can be extended to the measurement and characterization of photocatalytic performance of other photocatalysts.

The invention provides a quantum chemistry reaction optimization multi-relay selection method of a cognitive relay network. The method comprises steps of: 1, establishing a cognitive system relay selection model; 2, initializing a quantum molecule set and a system parameter; 3, evaluating the potential energy of all quantum molecules in the set and selecting the measurement state of the quantum molecule with the lowest potential energy as a global optimal solution; 4, arranging the kinetic energy of quantum molecules in a descending order, and performing decomposition reaction, invalid collision, and synthetic reaction; 5, evaluating the potential energy of newly generated quantum molecules, and if the minimum potential energy of the newly generated quantum molecules is less than the minimum potential energy of the previous generation, marking the newly generated quantum molecules as a new global optimal solution; and 6, if the number of iteration times is less than a preset maximum number of iteration times, returning to step 4, otherwise, outputting the global optimal solution. The method balances the primary user constraint condition and non-primary user constraint condition of the cognitive relay network, and chooses a relay selection scheme that maximizes the system throughput based on a quantum chemistry reaction mechanism.

The invention discloses a method for predicting the reduction rate constant of nitroaromatic compounds. On the basis of known compound structures, the molecular structure of nitroaromatic compounds is fully optimized by using Gaussian software package to obtain the molecular volume V m , the highest occupied orbital energy E HOMO , the lowest empty orbital energy E LUMO , Frontier orbital energy level difference △ E ,Dipole moment mu , molecular polarizability α , ionization potential I P Quantum chemical parameters such as the total energy of the compound are used as structural descriptors, and the obtained structural descriptors are combined with the data of the reduction rate, and the quantitative relationship between various structural descriptors and the reduction rate is established through the partial least squares stepwise linear regression method. relational equations to validate the model to assure its predictive power. The invention can simply, quickly and effectively predict the reduction rate constant of the nitroaromatic compound to be studied, and provide necessary basic data for the environmental persistence, ecological risk assessment and supervision of the nitroaromatic compound chemical.