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).

“DCDFTBMD” and “RAQET” software papers has been recognized as 2018-2019 top download papers

“DCDFTBMD” and “RAQET” (Software News and Updates) papers has been recognized as 2018-2019 top download papers.

Certficate

“DCDFTBMD: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations”

“RAQET: Large‐Scale Two‐Component Relativistic Quantum Chemistry Program Package”

Congratulations — your work was one of the top downloaded in recent publication history!

Dear Author,

We are excited to share that your research, published in Journal of Computational Chemistry, is among the top 10% most downloaded papers!

Dcdftbmd: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations

RAQET: Large‐scale two‐component relativistic quantum chemistry program package

What this means for you:
Among work published between January 2018 and December 2019, yours received some of the most downloads in the 12 months following online publication.
Your research generated immediate impact and helped to raise the visibility of Journal of Computational Chemistry.

Thank you for helping to grow our profile so that work like yours is more discoverable.

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Journal of Computational Chemistry

Review paper on Ubiquitous Proton was adopted in Cover Image of WIREs Comput. Mol. Sci.

A review paper on Ubiquitous Proton was adopted in “Cover Image” of WIREs Comput. Mol. Sci.

“Recent advances in quantum-mechanical molecular dynamics simulations of proton transfer mechanism in various water-based
environments”

Aditya W. Sakti Yoshifumi Nishimura Hiromi Nakai
WIREs Computational Molecular Science, Volume 10, Issue 1, e1459
First Published: 05 December 2019

Paper on “experimental condition optimization by machine learning” was adopted in Cover Image of Chem. Lett.

The paper of “experimental condition optimization by machine learning” jointly conducted with Prof. Takeaki Iwamoto laboratory (Tohoku University) was adopted in Inside Cover Image of Chem. Lett.

“Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and discrete variables”
M. Fujinami, J. Seino, T. Nukazawa, S. Ishida, T. Iwamoto, H. Nakai, Chem. Lett., 48 (8), 961-964 (2019). (Editor’s Choice)