Quantum-chemical simulations for the analysis and optimization of chemical reactions and functional materials
CreativeQuantum GmbH
Berlin-Adlershof (headquarters) · Tokyo (subsidiary)New on Amplifa
About CreativeQuantum
CreativeQuantum is a technology company with an interdisciplinary scientific team specializing in performing quantum-chemical simulation services for chemical research and development. Based on atomic simulations (DFT, molecular dynamics, AIMD), chemical and physical properties of substances and processes are determined at the molecular level in order to optimize time-consuming research and development in the chemical and pharmaceutical industries. The service portfolio includes the analysis and optimization of chemical syntheses and processes, the characterization of functional materials (including OLED, OPV, OFET and battery materials, polymers, catalysts), virtual high-throughput screening, optimization using genetic and evolutionary algorithms, and artificial intelligence-based methods. All customer data is stored and managed in encrypted form on the company's own offline high-performance computing clusters at its Berlin site, without any use of the cloud. Project durations typically range from 2 to 6 months. In addition to its headquarters in Berlin-Adlershof, the company maintains a branch office in Tokyo.
- Site
- Berlin
- Processes
- Quantum-mechanical simulations (quantum mechanical simulations) for chemical and pharmaceutical, Analysis and evaluation of chemical reactions / reaction mechanism analysis, Analysis and evaluation of functional materials (material properties: redox potentials,, Virtual high-throughput screening of new syntheses or materials, Optimization of syntheses/materials using genetic algorithms (evolutionary algorithms), Analysis and optimization of syntheses/materials using artificial intelligence / machine learning, Development of new resource- and energy-efficient production processes (e.g. novel, Calculation of spectra: UV, UV-VIS, IR, Raman, NMR, EPR, XRD
- Materials
- Methanol, Polymers, Oligomers, Oxides, OLED materials, OPV materials (organic photovoltaics), OFET materials, Battery materials
- Certificates
- Own offline infrastructure without cloud computing, Encrypted data storage and data exchange, ISO 9001
- Industries
- Chemical industry, Pharmaceutical industry
- 01
Joint refinement of the research question with the customer
- 02
Preparation of a package offer (balance of information, time and price)
- 03
Simulation calculations on the company's own offline computing clusters
- 04
Analysis and scientific documentation of the results
- 05
On-site presentation of the results with recommended actions
Material systems and simulation methods
Density functional theory (DFT)
Fundamental quantum-mechanical method for determining properties and reactions of any chemical substance.
Molecular dynamics / ab-initio molecular dynamics
Investigation of the morphology and dynamics of large material systems such as oligomers, polymers and solid mixtures.
High-throughput screening
Virtual analysis of hundreds of reactions or thousands of materials in multiple dimensions before expensive laboratory synthesis.
Genetic / evolutionary algorithms
Optimization of syntheses and materials in large variation spaces through natural selection.
Artificial intelligence / machine learning (“chemical intelligence”)
Analysis of large data volumes and prediction of promising system changes.
Methanol processes
Development of a new resource- and energy-efficient sustainable methanol production process.
Polymers and oligomers
Determination of macro properties such as density, glass transition temperature, miscibility and swelling behavior.
OLED/OPV/OFET materials
Electronic functional materials for organic electronics and photovoltaics.
Battery materials
Electrochemical characterization, including HOMO/LUMO, redox potentials and conductivity.
Catalysts
Mechanism analysis based on many years of catalysis research experience, e.g. in asymmetric organocatalysis.
Oxides and particles
Analysis of phase interactions as well as particle dynamics and stability.
Calculation of spectra and structures
Calculation of UV/Vis, IR, Raman, NMR, EPR and XRD properties as well as in-situ structure determination.
Locations
Berlin
DEHeadquarters with its own high-performance data center
- Materials
- Chemicals, functional materials, polymers
- Own offline high-performance computing clusters (encrypted, without cloud computing)
Tokyo
JPSubsidiary, Central Office Asia
Service areas
Inside the production
Industries
Processes & technical limits
| Processes | Tolerance | Max. part | Weight | Lot size | Materials |
|---|---|---|---|---|---|
| Quantum-mechanical simulations (quantum mechanical simulations) for chemical and pharmaceuticalEngineering | – | – | – | – | Chemicals, Functional materials, Polymers |
| Analysis and evaluation of chemical reactions / reaction mechanism analysisEngineering | – | – | – | – | – |
| Analysis and evaluation of functional materials (material properties: redox potentials,Testing | – | – | – | – | Polymers, OLED, OPV, Battery materials, Oxides, Particles |
| Virtual high-throughput screening of new syntheses or materialsEngineering | – | – | – | – | – |
| Optimization of syntheses/materials using genetic algorithms (evolutionary algorithms)Engineering | – | – | – | – | – |
| Analysis and optimization of syntheses/materials using artificial intelligence / machine learningEngineering | – | – | – | – | – |
| Development of new resource- and energy-efficient production processes (e.g. novelEngineering | – | – | – | – | Methanol |
| Calculation of spectra: UV, UV-VIS, IR, Raman, NMR, EPR, XRDTesting | – | – | – | – | Molecules, Solids |
| Calculation of electrochemical properties: HOMO/LUMO level, EA, IP, redox potentials, electricalTesting | – | – | – | – | Molecules, Solids |
| Determination of melting, boiling and glass transition temperatures (phase transitions)Testing | – | – | – | – | – |
| Calculation of densities and coefficients of thermal expansionTesting | – | – | – | – | Multi-component systems |
| Determination of the morphology of large material systems (oligomers, polymers, solid mixtures;Testing | – | – | – | – | Oligomers, Polymers, Solid mixtures, Particles |
| In-situ chemical structure determination via NMR/XRD shifts (configuration and conformation ofTesting | – | – | – | – | complex natural products, ion pairs |
1 Anlagen & Maschinen
| Machine | Manufacturer / model | Quantity | Working area | Year built | Site |
|---|---|---|---|---|---|
| Own offline high-performance computing clusters (high-performance data center, encrypted, without | – | – | – | – | Berlin, Germany (company location) |
Additional services
Data security
Customer data is stored and managed at all times in encrypted form on exclusively company-owned, offline-operated computing clusters; data exchange takes place with multi-stage encryption. According to the company, its security standards exceed those of universities and most small and medium-sized enterprises.
| Evidence | Berlin |
|---|---|
| Own offline infrastructure without cloud computing | |
| Encrypted data storage and data exchange | |
| ISO 9001 |
History
- 2008
First documented year (copyright notice © 2008) of CreativeQuantum GmbH
Opening of a subsidiary in Japan (year not specified)
Participation in the Bio-Z joint project (year not specified)
- 2019
Presentation of a new methanol process at EuropaCat 2019