Contract Computational Chemistry

Let specialists handle your computational chemistry work.

More than 350 projects across reaction analysis, DFT, molecular dynamics, and chemoinformatics. We support confidential work under NDA, supervised by experienced computational chemistry experts, with typical delivery in 4 to 8 weeks.

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350+
Projects
18
Years focused on computational chemistry
6
Ph.D. staff
Example of reaction pathway analysis using quantum chemistry

Do these challenges sound familiar?

We take on the computational chemistry questions R&D teams often need to solve quickly and reliably.

You do not have a computational chemist in-house, or the specialist has left.

You have a calculation environment, but are not confident about the validity of the results.

You want to outsource reaction pathway analysis or property prediction using MD.

You want to introduce AI/MI but do not have enough internal data or workflow design.

You only need computational resources and expertise for a specific project phase.

You want to accelerate materials or catalyst design by combining experiments and simulations.

Four Areas We Support

Select an area to see related technical information.

Quantum chemistry and DFT

Reaction pathways, activation energies, HOMO-LUMO, and IR/NMR/UV-Vis spectra using Gaussian, GAMESS, and related tools.

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Molecular dynamics

Polymer properties, adhesion energy, transport coefficients, phase separation, and mechanical property prediction.

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Chemoinformatics / MI

Property prediction models, compound screening, process optimization, and machine-learning analysis.

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Software development

Simulation software, web applications, data analysis tools, and visualization workflows.

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Why Teams Choose TS Technology

Specialized in computational chemistry

Since 2009, we have focused on computational chemistry with a team that includes Ph.D. researchers.

Expert technical supervision

Projects are supervised by senior computational chemistry experts with academic and industrial experience.

350+ project track record

We have worked across chemicals, materials, pharmaceuticals, electronic components, and catalysts.

Original CASS technology

We have proprietary Computer Aided Synthesis technology for reaction pathway exploration.

In-house HPC capability

We also develop and operate NGX HPC systems, so compute resources can be matched to the project.

See our HPC systems for computational chemistry

NDA and confidentiality

We support unilateral or mutual NDAs according to your requirements.

Workflow from Inquiry to Delivery

We support the full process from initial consultation and NDA through calculations, discussion, and report delivery.

1

Inquiry

Tell us about your challenge by form or phone.

2

Meeting and NDA

We discuss your goals in detail and sign an NDA when needed.

3

Plan and quotation

We propose the analysis plan, estimated cost, and schedule.

4

Analysis

We run quantum chemistry, MD, MI, or related workflows using our compute resources.

5

Discussion and report

We discuss the results and deliver a final report and calculation data.

6

Follow-up

We support additional questions, follow-up calculations, and next-phase planning.

Typical timeline

  • Small property analysis: 2 to 5 days
  • Medium-scale reaction pathway or MD work: 4 to 8 weeks
  • Large screening or MI model development: 2 months or more

Price Guide

Prices vary by project scope and calculation details. We provide an individual quotation after hearing your requirements.

Property analysis per compound with report
From JPY 30,000 / compound
Spot project with discussion and report
From JPY 400,000
FTE contract with compute resources / month
From JPY 1,600,000

Prices do not include consumption tax.

Selected Recent Projects

A selection from our public project themes.

DFT ligand comparison for palladium catalyst design
Example of DFT-based ligand screening with masked compounds
WK020
Quantum chemistry / catalyst design

Ligand screening for palladium catalysts

DFT comparison of ligands for cross-coupling reactions to identify promising catalyst candidates.

PLS model correlation plot for AMES mutagenicity prediction
Correlation plot for an AMES prediction model
WK065
Chemoinformatics / MI

PLS analysis using computational descriptors for AMES mutagenicity

A chemoinformatics/MI model combining calculated descriptors and multivariate PLS analysis.

MD snapshot of mixed solvent simulation
Snapshot from an MD trajectory
WK079
Molecular dynamics / property analysis

Mixed solvent property analysis using MD simulation

MD analysis of solvation structure and properties to support formulation and process design.

Stereoselectivity prediction using DFT activation free energies and kinetic simulation
Stereoisomer ratio prediction using DFT and kinetic simulation
WK098
Quantum chemistry / kinetics

Stereoselectivity analysis using activation free energy and kinetics

Rate constants calculated from DFT activation free energies were used in kinetic simulations.

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Academic and Public Project Experience

Technical supervision and collaboration with universities and public institutions support reliable, reproducible R&D.

  • Public project experience with organizations such as NEDO, JST, and METI
  • Industry-academia collaboration with Yamaguchi University and Ube College
  • Media coverage in chemical industry publications
  • Conference presentations and publications

FAQ

Q. Will calculation results match experimental results?
A. With appropriate methods and conditions, trends such as reactivity, selectivity, and property ranking can match experiments well. Absolute values may require calibration against experimental data.
Q. Can you sign a mutual NDA?
A. Yes. We support unilateral and mutual NDAs, including customer-provided formats.
Q. Who owns the intellectual property?
A. In principle, intellectual property from contracted deliverables belongs to the customer. Details are defined in the contract.
Q. What is delivered?
A. We deliver an electronic final report covering methods, conditions, results, and discussion, plus calculation output data.
Q. Do we need to provide software licenses?
A. In most cases, no. We have licenses for major software. If reproducibility in your environment is required, please consult us in advance.
Q. Can you handle confidential compounds?
A. Yes. We work under NDA and can discuss isolated analysis environments when needed.
Q. Do you work with academic institutions?
A. Yes. We have many projects with universities and public research institutions.
Q. Can overseas companies request work?
A. Yes. We can provide quotations, contracts, and reports in English.

Start with a free consultation.

If your inquiry may include confidential information, we can sign an NDA before discussing details.

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Phone: +81-3-5357-1157
Tokyo office, weekdays 10:00-17:00
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Yamaguchi office: +81-836-35-9228 | Tokyo office: +81-3-5357-1157