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Monte carlo method for automated and highly efficient calculation of kinetic data of chemical reactions

A technology of chemical reaction and quantum chemistry, applied in the field of Monte Carlo for automatic and efficient calculation of kinetic data of chemical reactions, which can solve the problems of computational cost and low qualitative precision

Pending Publication Date: 2021-06-29
COVERSTRO INTELLECTUAL PROPERTY GMBH & CO KG
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Here, the computationally expensive and qualitatively less accurate method is used

Method used

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Embodiment approach

[0121] In a first embodiment, the present invention relates to a computer-implemented method for calculating transition states of chemical reactions comprising the steps of:

[0122] A generates the starting geometry

[0123] A1 provides a three-dimensional representation of at least one molecule in a high-energy ground state,

[0124] A2 select at least one bond of said at least one molecule and select the length of said bond, wherein the selected length does not correspond to the length of the bond in the energetic ground state of said molecule, thereby obtaining the starting geometry of said chemical reaction structure,

[0125] A3 a three-dimensional representation of said starting geometry in Cartesian and / or internal coordinates,

[0126] B Determining the optimized starting geometry

[0127] B1 setting a functional space comprising at least one bond from step A2 and atoms connected by said bond,

[0128] B2 performing geometrical optimization on the function space sel...

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PUM

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Abstract

The present invention relates to a computer-implemented method for calculating transition states of a chemical reaction, and to a system for data processing comprising means for carrying out the method, to a computer program comprising instructions which cause a computer to execute the method and to the use of the computer program.

Description

technical field [0001] The present invention relates to a computer-implemented method for calculating transition states of chemical reactions, and to a system for data processing comprising means for carrying out said method, a computer program comprising Instructions causing a computer to perform the method, and uses of the computer program. The present invention also relates to systems, methods and devices for automatically and efficiently determining kinetic data for chemical reactions. Background technique [0002] During a chemical reaction, the atoms involved change their geometry, and bonds are broken and new ones formed. Here, too, the energy of the participating atoms changes and reaches a state of maximum energy, the so-called transition state, during the course of the change of the chemical reaction. The transition state represents a barrier or activation barrier that separates the reactants and products of a chemical reaction. If the activation barrier is over...

Claims

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Application Information

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IPC IPC(8): G16C20/10G16C10/00
CPCG16C10/00G16C20/10
Inventor M·莱文J·加梅茨K·雷姆
Owner COVERSTRO INTELLECTUAL PROPERTY GMBH & CO KG
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