Commissioned calculation
We can flexibly handle analysis of molecular properties and reaction mechanisms on a case-by-case basis using molecular orbital and molecular dynamics calculations.
Quotation/Inquiry
Research topics
We undertake research and development work such as "compound design," "synthetic route development," "molecular simulation settings," and "reaction analysis" using computational chemistry and CASS technology for companies engaged in the development of materials, composite materials, compounds (pharmaceuticals, fine chemicals, etc.), and reaction processes. The deliverables are mainly reports summarizing theoretical calculation results, research results and considerations, as well as calculation results data.
Analysis by molecular orbital calculation
Physical properties and reaction analysis using quantum chemical calculation software
Software used: Gaussian, GAMESS, MOPAC, PowerMC, Confab, ChemProf, etc..
- Various spectrum analyses (NMR/IR/UV-VIS)
- Electrostatic potential
- Polarizability, dipole and multipole moments, angle of rotation
- Ionization potential, electron affinity
- HOMO/LUMO, band gap
- Transition state calculation, catalyst development, solvent effect
- Activation free energy calculation
- Binding energy calculations
- Oxidation-reduction potential calculation
- Degradation mechanism analysis
- Reaction rate calculation, production ratio and selectivity
- Process optimization
Analysis by molecular dynamics calculations
Macroscopic physical property analysis using molecular simulation software
Software used: GROMACS, LAMMPS, AMBER, Quantum Espresso
- Solvent diffusion
- Molecular adsorption and adhesion behavior
- Analysis of surface and interface conditions
- Thermal response of polymer structure, entropy
- Tensile strength, S-S curve
- Density, viscosity, boiling point, melting point, solubility, specific heat, vapor pressure
- Dielectric constant, dielectric loss, thermal conductivity
- Glass transition temperature
- Free energy calculations
- Density of states, band gap
- Phonon calculations
- Seebeck coefficient, electrical conductivity
Research contract flow
Our staff will provide thorough support at every step, from your initial inquiry to signing a contract and starting work. We will support your research and development through the following steps:
Inquiry
Please feel free to contact us. We are accepting inquiries by phone/fax (0836-35-9228) or via our website.
Meeting and confidentiality agreement
We will hold a detailed meeting to discuss your research topic and problems. If necessary, we will also sign a non-disclosure agreement (NDA) (unilateral or bilateral). ※Telephone, email and remote meetings are also available.
Research and development plans, quotation presentation
Based on the contents of the interview, we will propose a research and development plan that suits your needs. Based on the contents of the research and development plan, we will create and present a quotation so we can agree on the price, delivery date, etc..
Calculation analysis work and discussions
We will carry out calculation and analysis work using our own high-speed parallel computers. There will also be discussions with customers and our technical advisors where we will analyze and consider the contents of the analysis. In the case of research and development, we will hold a report session on the contents of the developed programs, etc..
Delivery and acceptance
For contracted research, we will deliver a final report that reflects the conclusions of the discussions. We will also provide a storage medium that contains the calculation output data, etc.. Customers can use this calculation output data to check the molecular structures, etc. themselves. For contracted development, we will send customers a storage medium that contains programs and documentation reflecting the contents of the discussions.
Support
If we conclude that additional calculations are necessary based on the results of our discussions, we will carry them out. Even after the project is completed, we will continue to answer questions or provide support regarding the analysis content and/or operation of programs.
Please contact us
Take your research to a new level with TS Technology's contract research system.
Inquiries and quotes