Prof. Nakai’s Award Account for the Chemical Society of Japan for Creative Work (2015) was published in BCSJ

Professor Nakai’s Award Account for the Chemical Society of Japan for Creative Work ”Linear-Scaling Relativistic Quantum Chemistry for Encompassing the Periodic Table” (2015) was published in BCSJ

“Development of linear-scaling relativistic quantum chemistry covering the periodic table”
H. Nakai, Bull. Chem. Soc. Jpn., 94 (6), 1664-1681 (2021). (Award Account)

Professor Nakai: It took me a long time to write, but I was able to write the content related to the academic award properly.
Many references (235 references) have been cited to clarify their position in related fields.
The content is a little technical, but I hope you read it.

Paper on the 2-electron LUT method using a database has become CPL’s Editor ’s Choice

データベース活用の2電子LUT法の論文がCPLのEditor’s Choiceとなりました。
Paper on the 2-electron LUT method using a databasehas become CPL’s Editor ’s Choice.

“Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations”
C. Takashima, J. Seino, H. Nakai, Chem. Phys. Lett., 777, 138691 (2021). (Editor’s Choice)

Co-authored paper on Blue-Phosphorescent Heteroatom Compound with Prof. T. Fukushima was selected as VIP of ACIE

Co-authored paper on “Element-substituted cyclobutadiene exhibiting high-energy blue phosphorescence” with Assoc. Prof. Y. Shoji (Tokyo Institute of Technology), Assoc. Prof. Y. Ikabata (Toyohashi University of Technology), Prof. C. Adachi (Kyushu University), Henrik Ottoson (Uppsala University), Prof. T. Ikoma (Niigata University), Prof. T. Fukushima (Tokyo Institute of Technology) was selected as VIP (Very Important Paper) of VIP of Angew. Chem. Int. Ed.

“Element-substituted cyclobutadiene exhibiting high-energy blue phosphorescence”
Y. Shoji, Y. Ikabata, I. Rhyzhii, R. Ayub, O. El Bakouri, T. Sato, Q. Wang, T. Miura, B. S. B. Karunathilaka, Y. Tsuchiya, C. Adachi, H. Ottosson, H. Nakai, T. Ikoma, T. Fukushima, Angew. Chem. Int. Ed., 60, 2-9 (2021).

Co-authored paper “Ce(111) Surface Modification” with Yasushi Sekine Lab. (Waseda University) was highlighted in JCP

Co-authored paper “Ce(111) Surface Modification” with Prof. Yasushi Sekine’s Lab. (Waseda University) was highlighted as top materials, surfaces, and interfaces papers in JCP

*according to the 2019 Journal Citation Report by Clarivate Analytics (owner of Web of Science)

“Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion”
K. Murakami, S. Ogo, A. Ishikawa, Y. Takeno, T. Higo, H. Tsuneki, H. Nakai, Y. Sekine, J. Chem. Phys., 152, 014707-1-7 (2020).

A paper on “Solvent selection scheme using machine learning” was published in BCSJ in collaboration with Prof. Junichiro Yamaguchi’s laboratory (Waseda University)

A paper on “Solvent selection by machine learning” was published in BCSJ in collaboration with Prof. Junichiro Yamaguchi’s laboratory (Waseda University).

“Solvent selection scheme using machine learning based on physi-cochemical description of solvent molecules: Application to cyclic organometallic reaction”
M. Fujinami, H. Maekawara, R. Isshiki, J. Seino, J. Yamaguchi, H. Nakai, Bull. Chem. Soc. Jpn., 93, 841-845 (2020).

A paper on non-adiabatic excited state dynamics method for large-scale systems was published in “Special Topic on 65 Years of Electron Transfer” by J. Chem. Phys.

A paper on non-adiabatic excited state dynamics method for large-scale systems was published in “Special Topic on 65 Years of Electron Transfer”“Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited state calculations”
H. Uratani, H. Nakai, J. Chem. Phys., 152, 224109-1-14 (2020).

The publisher mentioned that the article is freely available to the public for a period of 14 days following its publication online (June 12, 2020).