News

Tohoku University's Global Collaborative Research and Education Center for Integrated Flow Science (IFS-GCORE) welcomes applications for the following position.

Position

Title:	Specially Appointed Research Fellow (Theoretical Chem)
Affiliation:	Institute of Fluid Science (IFS), Global Collaborative Research and Education Center for Integrated Flow Science (IFS-GCORE)
Term of Employment	Full-time, fixed-term contract (the maximum period is until March 31, 2030)
Location	Institute of Fluid Science, 2-1-1 Katahira, Aoba-ku, Sendai, 980 8577, Japan
Start Date:	As early as possible after July 2025

Job Description

The center seeks a postdoctoral researcher capable of contributing cutting-edge research that blends quantum chemistry, combustion kinetics and artificial intelligence with the aim of generating high-fidelity databases of temperature- and pressure- dependent thermochemical and kinetic properties for large, flexible, and radical species relevant to combustion and atmospheric chemistry.

These databases will be used to develop and train AI/ML models capable of predicting rate constants and thermodynamic functions for species and reactions that are currently poorly understood or computationally inaccessible.

Responsibilities will also include:

• Performing large-scale quantum chemical calculations to characterize potential energy surfaces and conformer distributions.
• Computing thermodynamic properties and pressure-dependent rate constants using advanced statistical mechanics and transition state theories, including multi-structural torsional anharmonicity.
• Developing curated datasets for training machine learning models (e.g., ANN, SVR).
• Assisting in the implementation of ML-based prediction tools for combustion chemistry applications, particularly for alternative fuel blends (e.g., ammonia- alcohol, ammonia-hydrocarbon systems).

This position will support the development of a robust and predictive framework for the design of next-generation sustainable fuels using theory-driven and data-driven approaches.

Qualifications

• Applicants must hold a PhD in Theoretical/Computational Chemistry, Chemical Engineering, Physical Chemistry, or a related discipline.
• Strong background in quantum chemistry methods (e.g., DFT, MD, ab initio calculations) and software packages such as Gaussian, Polyrate, MultiWell, and MSTor is required.
• Familiarity with rate theory (e.g., RRKM, VTST, master equations) and statistical mechanics calculations is essential.
• Experience in modeling pressure-dependent reaction kinetics and conformer-resolved thermochemistry.
• Demonstrated skills in developing or applying machine learning algorithms (ANN, SVR) in molecular sciences are highly desirable.
• Proficiency with molecular descriptor generation tools (e.g., AlvaDesc, Dragon) and molecular data handling (e.g., SMILES, InChI) is advantageous.
• Strong programming and scripting abilities (e.g., Python, Fortran, MATLAB) are expected.

How to Apply

Applicants should prepare the following:

1. A curriculum vitae with photo (the CV should include a postal and email address)
2. A list of research achievements (Original papers, proceedings, books and commentaries, presentations at national and international conferences, patents, competitive grants received, etc.) fitting on 1 A4 page
3. Electronic files in PDF format of three selected papers
4. Summary of research achievements

All documents must be submitted in PDF format via the form below: Google Form

Should you experience technical difficulties with the online form, application material can be sent by email to the address mani.sarathytohoku.ac.jp, with the subject line "Postdoctoral Fellow Application - [Your Full Name]".

Please note that submitted materials will not be returned. Personal information will be used solely for the purpose of this recruitment.

After document review, an online interview will be conducted. Details of the interview will be communicated via email. You will be notified of the screening results by email.

Application Deadline: Applications will remain open until the position is filled.

Remuneration and Working Hours

The salary will be determined in accordance with Tohoku University's employment regulation, but is expected to be approximately ¥5,000,0000-¥6,000,000 per annum. Successful applicants will be admitted into the MEXT Mutual Aid Association; provision of unemployment insurance and worker's accident insurance.

This is a full-time position with Flexible Work Hours (i.e. the standard working hours are 8:30 am - 5:15 pm, but the actual working hours are at the discretion of each employee). Holidays include Saturdays, Sundays, National Holidays, New Year's Holidays (Dec. 29 - Jan. 3).

About the Center

The Global Collaborative Research and Education Center for Integrated Flow Science (IFS-GCORE) conducts foundational research in integrated flow science for applications such as green nanotechnology and fuel ammonia. Through international joint research and education with partners in France, Singapore, Taiwan, Saudi Arabia, and the U.S., the center aims to become an alliance-based global hub that drives social impact.