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 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”</a by J. Chem. Phys.

“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).

DC-DFTB-MD/MTDの階層的並列化の論文が J. Comput. Chem.のカバーイメージに採用されました。

“Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations”
Y. Nishimura, H. Nakai, J. Comput. Chem., 41, 1759-1772 (2020).