- Model for the description of matter (atoms and electrons).
- Theory comes from the 30's. Density functional theory (DFT) is from the 60s.
- Use of the theory for application-oriented questions is only through powerful computer technology possible.
- Already in the 90s it was tried to integrate QM in R & D in chemistry.
- First with the enormous performance increase of computer technology within the last 4-7 years can the problems of real complexity be processed and can particular values be calculated sufficiently precise and in a reasonable time frame with the help of accurate methods.'
- Systems can be analyzed at the molecular level.
- extensive pre-screening by using computer simulations is now also applicable to the synthesis, substance properties and catalytic research
Research and Development ». - Computer simulations in chemistry have the same potential as computer simulations in the automotive and aerospace industries.
- new ideas can be evaluated relatively fast through QM screening.
- known syntheses, substance properties and catalysts can be tested for existing optimization potentials.
- hypothetical response mechanisms can be analyzed.
- only promising candidates from QM screenings get into the expensive experimental phase
Research and Development »
- Our services are aimed primarily at industrial enterprises, research institutes and universities, which deal with the chemical transformation of materials or the use of certain material properties.
- Companies that want to optimize their production from a chemical point of view (eg, catalyst optimization) to increase their competitiveness.
- Companies or research institutions that intend to explore it with relatively little expenditures by QM-screening, whether further investment in extensive laboratory work could be promising from a chemical point
Research and Development »
- Quantum chemistry is a high technology, which requires extensive expertise in chemistry, software and hardware technology. Such personnel is costly and difficult to obtain on the market.
- The necessary investment in appropriate computer technology is also expensive and often pay off in long-term projects only.
- CreativeQuantum as a QM service provider has the experience, the necessary personnel as well as the necessary technical capacity to process large and small projects flexibly and cost effectively.
- The simulations are immediately available on-demand (no start-up phase)
Quantum Chemistry ». - The advantage over academic partners lies in the fact that CreativeQuantum is methodologically classified versatile and not bound to specific research topics. Your orders can therefore be handled immediately and easily.
- Research institutes and universities usually have a limited room for action in the investment in qualified personnel and capacities.
- In ongoing projects of research institutes and universities, such questions arise on short-term, which makes major investments in personnel and capacity unprofitable.
- CreativeQuantum as a QM service provider is the ideal partner to perform fast and uncomplicated quantum-chemical simulation for own projects.
Quantum Chemistry ». - Project managers would not depend on complex partnerships with academic QM groups to receive QM simulations for own projects and publications
- Small QM work groups or individual scientists in companies, who deal with quantum chemical simulations are mostly involved in long-term projects with a particular topic and therefore are hardly available to other groups.
- Usually own capacity is not suitable for larger internal demands.
- Short-term peak demand and spontaneous QM-based studies can not be processed easily by internal QM working groups. Neither the necessary personnel nor the required computer capacity can be employed in a very short-term.
- A QM service provider is therefore the ideal partner for QM departments of large companies, in order to respond flexibly to fluctuations in demand and complement the internal offer.
- Your data is treated absolutely confidential and not made available to third parties.
- CreativeQuantum has specialized in QM services and is aware of the responsibility to sensitive data. As a service provider, CreativeQuantum has an interest in long-term business relationships.
- Leaving research and development tasks to external service providers is generally a sensitive issue. Nevertheless, trend of outsourcing R&D activities continues for lower costs, greater flexibility and utilization of know-how
- No! You only have to formulate your chemical questions and we select the appropriate methods to process your questions.
- In addition to your results you also receive the necessary literature references and descriptions of the methods used
- No! Quantum chemistry is however a powerful tool that help designing capital-intensive research and development more efficiently. This is achieved by studying the properties of any number of potential systems quantum chemically and attaining only the most success promising systems in experimental series (similar to the automotive and aerospace industries).
- Quantum chemistry is an excellent complement to experimental results to analyze, for example, response mechanisms
- The accuracy depends on two key factors:
- Selection a reasonable chemical model
- Selection of appropriate methods. - The accuracy of the methods with a realistic time exposure is fully adequate and scientifically recognized for the examination of trends in chemical and physical properties and for the investigation of response mechanisms and transition states. Such simulations provide just the answer to questions that a researcher usually raises: What variation has potential for improving the system. This approach does not differ from practical work in the laboratory, but quantum-chemical simulations are considerably cheaper, so one can decide in advance which experiments are particularly success promising.
- The problem nowadays is no longer the quantum chemical methods, but the selection of the right chemical models. A good quantum chemical simulation reflects the situation of the chosen model very good, but one must also ensure that the investigated structures are actually relevant
- Quantum chemical methods are also in focus of qualitative and quantitative studies with respect to their accuracy. In the literature there is a variety of work, which evaluate the quantum-chemical methods for the different systems, either by comparison among each other or by comparison with experimental data. Meaningful work handle, for example:
- Suitability of DFT methods for determination of atomic and molecular properties
(link: dx.doi.org/10.1021/ct600185a)
- Suitability of DFT methods for the description of SN2 responses
(link: dx.doi.org/10.1021/jp012892a)
- DFT-based global reactivity indicators: Theoretical Procedures in zeolite catalysis
(dx.doi.org/10.1021/jp0656227)
- Prediction of infrared spectra of peptides
(dx.doi.org/10.1021/jp901570r)
- Perspective: modeling material properties without experimental targets
(dx.doi.org/10.1126/science.1158009)
- Quantum chemical methods for transition metal systems in biochemistry
(dx.doi.org/10.1021/cr980390)
- Structure, redox, acidity, spin: tetrad for the understanding of reaction paths
(dx.doi.org/10.1007/s00775-006-0136-3)
- The effort required and therefore the cost of quantum chemical simulations strongly depend on the system size and the method of simulation. A standard prediction of the absolute cost is not possible.
- Ask us for further information how big the effort for corresponding simulations of your system is. This doesn't require you to name any specific details, please use simply our special contact form. We offer you a price assessment based on your information (chemical question, the number of atoms in the system and possibly the desired simulation method).
- The time scale of quantum chemical simulations depends strongly on the system size and the method of simulation. A standard prediction is not possible.
- Please ask us for further information how long a corresponding simulation for your system could take and in what time frame the results can be expected. This doesn't require you to name any specific details (chemical question, the number of atoms in the system and possibly the desired simulation method), simply use our special contact form ..
- We are aware of the investment restrictions of scientific institutions, therefore we have provided various opportunities for cooperation. To learn more, you can just contact us.
- The above examples represent only a selection of common questions and have no claim to completeness. If you have specific questions, you can inquire for solutions without obligation via our contact form.
- Contact
- Cost estimation
- Discussion of concrete problem
- Execution of order
- Result presentation
- Result discussion
- Feedback
- The above examples represent only a selection of common questions and have no claim to completeness. If you have specific questions, you can inquire for solutions without obligation via our contact form.
- In a molecule screening a substance is tested for optimization of any potential properties (see "quantum chemistry ").
- A molecule structure can be varied in any position by selected substituent libraries of CreativeQuantum.
- In a catalyst screening response paths are investigated by a catalytic system.
- A catalyst structure can be varied in any position by selected substituent libraries of CreativeQuantum.
- In chemical reactions, the response mechanism is often unclear. With the help of quantum chemical simulations, conceivable elementary steps along a response path can be analyzed.
- With the help of quantum chemical simulations one can also analyze the possible side responses and byproducts.
- On secure mechanisms the reaction partners can be studied for optimization possibilities.
- Contact
- Cost estimation
- Discussion of concrete problem
- Analysis of problem and development of approaches
- Discussion of planned screenings/analyses
- Execution of order
- Result presentation
- Result discussion
- Feedback
- We have drafted a special contact form instead of a contact e-mail address, which is forwarded directly to the appropriate employees. This ensures that the requests are sent directly to the specialist staff and you can be helped as quickly as possible.
- If you have specific questions and needs, then certainly we communicate with you in direct contact.
Contact us via E-Mail contact@creative-quantum.eu or call us +49 30 9599 911 80 (Germany/Berlin)
We are looking forward for you interest in new technology and your request !
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