NAKAJIMA Takahito
Updated:
Affiliation
Materials and Devices Research Unit for Eco Hydrogen Energy Systems Unit （Energy）
Position
Senior Researcher
Final Education
Kyoto University, Graduate School of Engineering, Department of Synthetic Chemistry and Biological Chemistry, Doctoral Program (withdrew after completion of the required coursework and research guidance)
Degree(s)
Ph.D. (Engineering)
Research Keywords
Large-Scale Molecular Theory, High-Accuracy Molecular Theory, Relativistic Molecular Theory, Materials Informatics
Research Area
Quantum Chemistry, Theoretical Molecular Science, Computational Molecular Science
External Link
Academic Affiliations
- The Chemical Society of Japan
- Japan Society of Theoretical Chemistry
No information.
Patents / Industrial Property Rights
- Title of invention: Method for screening polymerization catalysts for polymer production, Country of application: Japan, Patent No.: 7245462, Date of registration: 2023/03/15, Application No.: 2019-076486, Filing date: 2019/04/12
Peer-Reviewed Papers
- E. Xu, W. Dawson, H. Pathak, T. Nakajima, "A scalable diagonalization framework for tensor-product bitstring selected configuration interaction", J. Chem. Phys. 164, 194103 (2026). 10.1063/5.0332736
- K. Hirao, D.-H. Ahn, J.-W. Song, B. Chan, T. Nakajima, "Theoretical Study of 1s, 2s, and 2p Core Electron Binding Energies of Third-Period Elements Calculated by the ΔSCF Method, Koopmans’ Theorem, and Slater’s Transition State Theory within the Framework of Hartree–Fock and Kohn–Sham Theory", J. Phys. Chem. A 129, 20298–20304 (2025). 10.1021/acs.jpca.5c01460
- W. Dawson, K Ozaki, J Domke, T. Nakajima, “Reducing numerical precision requirements in quantum chemistry calculations”, J. Chem. Theory Comput. 20, 10826–10837 (2024). 10.1021/acs.jctc.4c00938
Books
- T. Nakajima, “Quantum Chemistry – Toward Understanding Molecular Orbital Theory” (Guideposts in Chemistry Series), Shokabo, 2009 (in Japanese).
Lectures / Oral Presentations, etc.
T. Nakajima, “Quantum Chemistry for Hybrid Quantum-Classical Computing”, JHPC-quantum Symposium 2025, Tokyo, 12 Dec. 2025.
T. Nakajima, “Quantum Chemistry Based on Simulation and Informatics”, 2025 Autumn Annual Meeting of the Society of Computer Chemistry, Japan, Gifu, 8 Nov. 2025.
T. Nakajima, “Our Recent Research Progress on Materials Simulations and Informatics”, The 8th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry, Sapporo, 20 Jun. 2024.
Awards
- 2013 Pople Medal for his innovative contributions to relativistic molecular orbital theory, Asia-Pacific Association of Theoretical & Computational Chemists.
- The Young Scientists’ Prize, The Commendation for Science and Technology by the Minister of Education, Culture, Sports, Science and Technology (MEXT), 2007, for “Study of Relativistic Molecular Theory in the Field of Theoretical Chemistry”.
Visiting Professor at Other Universities, etc.
- Visiting Professor, Graduate School of Science, Kobe University
Classes at Other Universities/Graduate Schools
- Graduate School of Science, Kobe University, “Advanced Theoretical Biological Chemistry”
- Graduate School of Science, Kobe University, “Advanced Liberal Arts Seminar: Introduction to Chemistry for the Faculty of Science” (co-taught)
No information.