Development of quantum mechanical simulations

Quantum mechanics simulations have gone through a long development phase, but there is still a continuous development of the simulation methods, whereby the results are getting even more accurate and also the dealable system size is increasing vastly. Through new methods and computer technologies not a flattening of the development curve but the opposite is to be expected. The investigations made possible by new methods and technologies will significantly expand and shake up many areas of chemical research and development.

A elaborate systematic trial limited to the laboratory will only be done where there is no access to the latest quantum mechanical simulations.

New dimension

virtual High-Througput-Screening

Reach of variations:
<1.000

Time:
days/weeks


Genetic algorithms

Reach of variations:
<100.000

Time:
days/weeks


Artificial Intelligence

Reach of variations:


Time:
seconds


Virtual screening

By investigating systematic changes in reaction conditions, catalysts, functional materials or mixtures of materials we can identify promising new changes even before the cost- and time-intensive synthesis, characterization, testing and instrumental analysis have to be carried out in a laboratory.

Through high-throughput virtual screenings, we are capable of analyzing hundreds of reactions or thousands of materials in multiple dimensions and of determining the interaction between different variations in the same system. Often only the combination of several changes causes the desired effect.



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Genetic algorithms

If the variation space is too large to search for an improvement of a reaction or material using a virtual high-throughput screening, we offer an optimization method based on genetic algorithms (or evolutionary algorithms). In this case, a system, as in evolution, is randomly changed and depending on the success of the change, this new property is inherited to further generations of the system.

With the aid of genetic algorithms, systems which allow a great range of variations, can be optimized by natural selection. Within few generations, a global optimum can then be obtained for the selected variational parameters.



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Artificial intelligence

Due to the increase in processable data, the identification of a correlation with the reaction or material property can become too complex for humans to achieve reproducible and objective assessments within a reasonable period of time.

With the help of our own developed "chemical intelligence", we can analyze large amounts of data and make predictions about system changes within seconds.



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Contact us via E-Mail contact@creative-quantum.eu or call us +49 (30) 2093 466 05 (Germany/Berlin)

We are looking forward for you interest in new technology and your request !