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Quantum chemical computing for modelling and prediction of reaction parameters as well as energetic, mechanical, optical or electronic target properties of highly complex molecular systems and solid-state materials - service for SMEs

Country of Origin: Germany
Reference Number: TODE20210224001
Publication Date: 2 March 2021

Summary

A German company is providing computing power and software algorithms at quantum chemical scale for effective computing and prediction of properties as well as reaction parameters of highly complex molecular systems and solid-state materials. Technical cooperation or commercial agreements with technical assistance are offered especially to small and medium companies in the chemical, pharma, lacquer, adhesive, solvent or polymer sector without own high power chemical computing facilities.

Description

The performance of computers and software has increased dramatically in recent years, thus, allowing the modelling of high-molecular systems and chemical, physical or biological processes of previously unattained complexity. 

Large corporations can perform their research and development activities with maximum efficiency by using own quantum chemistry facilities for reliable predictions of molecular properties in conjunction with high computing power. But small and medium enterprises often can’t afford such an expensive quantum chemistry infrastructure.

With regard to high risk or very elaborate and expensive research such powerful and robust modelling of molecule and material properties is now made available by a German company to small and medium enterprises without own quantum chemistry facilities. This company is providing computing power and software algorithms at quantum chemical scale for effective computing and prediction of properties and reaction parameters of highly complex molecular systems as well as solid state materials.

These predictable properties include e.g. geometries, various energies and thermodynamic, kinetic, spectroscopic and electrochemical properties on molecular and material level, hence also including e.g. charge carrier mobility, tribological properties, mechanical and optical properties etc. 

The proposed quantum chemical property modelling and prediction applies to a variety of systems (organics, inorganics, bio-molecules, metal complexes, interfacial areas, large complex heterogenous systems), to properties (geometries, mechanics, thermodynamics, kinetics, electronics/electro-chemistry, photonics, spectroscopy, fluorescence) and to processes (synthesis catalysis, photo reactions, degradation). 

The proposed modelling service has large application potential in the development of new chemical, paint, lacquer, pharmaceutical, adhesive, plastics/polymer or solvent products, in surface treatment, nano-coating, optics and many more fields, where large time and resource consuming test series are necessary to obtain the desired final molecular structure and thus, the targeted chemical, mechanical or physical parameters.

The German company would like to offer its high-performance modelling and prediction expertise and facility as a service to small and medium enterprises based on a technical cooperation or commercial agreement with technical assistance.

Advantages and Innovations

•	Offering quantum chemical modelling and prediction services to small and medium enterprises without own capacities 

•	Significant saving of time and resources for large test series by fast provided optimised models and predictions

•	Applicable to a vast range of industrial fields 

•	Highly automated routines for efficient and fast predictions

Stage Of Development

Already on the market

Requested partner

The German company is looking for small and medium companies that develop and produce chemical, paint, lacquer, pharmaceutical, adhesive, plastics/polymer or solvent products, but also SMEs in surface treatment, nano-coating, optics and many more fields, where large time and resource consuming test series are necessary to obtain the desired final molecular structure and thus, the targeted chemical, mechanical or physical parameters.

The German company would like to offer its high-performance modelling and prediction expertise and facility as a service to small and medium enterprises based on their specific product or process requirements. The higth-performance computing includes customised adaptation to the specific application needs, engineering advice as well as implementation support based on technical cooperation, service or commercial agreements with technical assistance.

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