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 help predict and improve reactions, optimize processes, and improve molecular functionality. We encourage you to use these calculations to support your experiments. Computational simulations reduce the amount of experimental work and make investigations more efficient, helping accelerate the R&D cycle.

・Property analysis and spectral calculations
We analyze properties such as ionization potential, electron affinity, electron density, electrostatic potential, and dipole moment, and calculate spectra including UV, IR, and NMR.

・Reaction mechanism analysis
We analyze reaction mechanisms by calculating transition states for elementary reactions and determine quantities such as activation free energies. These energy values help assess whether a reaction can proceed, estimate reaction temperatures, and identify ways to suppress by-products. Based on the results, we also recommend changes to reaction conditions to improve yields and selectivity.

・Reaction kinetics simulations
Using energy values and other results from reaction analysis, we perform reaction kinetics simulations with our in-house simulator, Kinerator. These simulations can help predict reaction times and product ratios.

・Molecular dynamics (MD) simulations
We can also analyze macroscopic properties through classical molecular dynamics simulations. Our high-performance computers allow us to analyze phenomena such as solvent diffusion and molecular adsorption behavior in a short time.

・Materials informatics and cheminformatics
We calculate structural descriptors and electronic properties using quantum chemical calculations for the individual molecules that make up a material, and build training datasets for developing AI models.

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.

Our computational analysis services are used by companies, research institutions, and universities across a wide range of fields.
Applications include pharmaceutical development, electronic materials, high-performance chemicals and next-generation materials, commodity and fine chemicals, catalyst development, and reaction process improvement.

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.

Our Quick Order service can deliver results in as little as two weeks, while our project-based contract research service typically takes from two weeks to several months.
For longer-term research, we offer FTE contracts covering an agreed period.
Tell us about your project and desired deliverables, and we will recommend the most suitable service.

We use computational solvers such as those listed below. We can also select a solver to suit your preferences.
・Gaussian (quantum chemistry solver)
・PC GAMESS Firefly (quantum chemistry solver)
・MOPAC (semi-empirical molecular orbital solver)
・LAMMPS (MD simulation solver)
・GROMACS (MD simulation solver)
・PowerMC (Monte Carlo simulation solver)
・Confab (conformational search software)
・Conflex (conformational search software)
・ChemProp (property estimation software)

We operate a large-scale CPU computing cluster with at least 1,024 cores for tasks such as computational chemistry simulations, along with multiple GPU-based computers (GPGPU) suitable for AI and machine learning, enabling us to address a wide range of research challenges.
Under our FTE contracts, we dedicate computing resources to each client's research project for focused analysis.
Please contact us for the latest equipment configurations and details of the computing resources available under FTE contracts and other service arrangements.

For our Quick Order service, select the property analysis service you require on the Quick Order page of our website and enter the structural information for your compound. An order confirmation email will be sent automatically. We will deliver the analysis results electronically by the deadline stated in that email.

For contract research, we first arrange an online meeting or similar consultation with your representative. You can share information under a non-disclosure agreement, and we will discuss your research needs and desired deliverables.
Based on this discussion, we prepare a research plan and quotation. Once you approve them, we sign a contract and begin the work. The research plan and quotation are provided free of charge.
The time from the initial consultation to the start of the research is typically about two weeks to one month.

For our FTE contract service, we discuss the scope and duration of the work in detail. Research begins after both parties agree on the terms and sign the FTE contract.

We offer courses and on-site training covering computational chemistry. Please note that these are available only as part of our FTE contract service.
A PhD-level researcher who performs computational work will visit as an instructor, providing lectures on computational theory and hands-on exercises using practical examples.
We use examples relevant to your research challenges, and participants learn computational methods by carrying out calculations on computers themselves.
We can also tailor the seminar content to your needs, so please contact us to discuss your requirements. We provide the computational software and computer equipment.

In addition to contract research, we sell high-performance computing (HPC) systems.
We customize each system to your requirements and deliver it with the operating system and computational software installed, ready for immediate use.
Product information is available here.

As part of our FTE contract service, we offer technology transfer of the analytical methods used in your project. We prepare procedure manuals and provide training so that you can reproduce the calculations we have performed.

Our company was founded in 2009 as a university spin-off from Yamaguchi University, a national university in Japan.
Building on the research of Kenji Hori, Professor Emeritus at Yamaguchi University, we have focused on contract research services since our founding.
We also participate in national research projects, including through our selection for NEDO's pioneering research program for new technologies to create new industries in 2020, and NEDO's project on the development of continuous precision production process technologies for functional chemicals in 2022.