Frequently asked questions

The mechanism of the targeted organic reactions can be rigorously analyzed. Calculations that take into account the movement of electrons (DFT calculations) are performed, making it possible to simulate reactions with high accuracy and in a short time.
Reaction analysis, including transition state calculations can predict and improve reactions, optimize processes, and improve molecular functionality. Computational simulations reduce the amount of work required for experiments and make investigations more efficient, thereby contributing to accelerating the R&D cycle.

They can be applied to many organic reactions. Theoretical calculations can also be used to analyze reactions catalyzed by metal complexes.
They can analyze reactions involving molecules, and can be applied to molecules with molecular weights of up to about 3000 for electronic property analysis such as electrostatic potential and electron density, and calculation of various spectra (IR, UV, etc.).
In reaction analysis, theoretical calculations can also handle oxidation and reduction reactions using metal complex catalysts, focusing on basic reactions such as substitution reactions, addition reactions, and elimination reactions. Molecular weights of the entire system up to about 1000 can be analyzed.

In the analyses we have been commissioned, we obtained agreement in energy values ​​and other data in many cases. In addition, in the results of verification experiments conducted by our customers, we have been given positive feedback that the experimental results and calculation results matched well.

We provide a research report including answers to research questions (analysis results, considerations, improvement methods, etc.) and calculation result files. We also hold a presentation (online or at the customer's office) to explain the calculation results, and have discussions and Q&A sessions to deepen our customer's understanding.

We will conclude a non-disclosure agreement at the time of signing the contract according to your request, and conduct the study under the agreed confidentiality. In addition, the intellectual property rights, such as knowledge gained through the contracted research, will belong 100% to the client.