量子化学的記述子を用いた反応予測の論文がBCSJのSelected Paperに選ばれました。

“Quantum chemical reaction prediction method based on machine learning”
Mikito Fujinami, Junji Seino, and Hiromi Nakai, Bull. Chem. Soc. Jpn., 93, 685-693 (2020). (Selected Paper)

日本化学会のツイート

『DCDFTBMD』と『RAQET』プログラムの解説論文が2018-2019年のトップダウンロード論文になりました。

“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”

—<以下、Wileyからのメール>—

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.

Best wishes,
Journal of Computational Chemistry

ペロブスカイト太陽電池におけるポーラロン形成のDC-DFTB-MDシミュレーションの論文が“PCCP 2019 HOT Article”に選ばれました。

“Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite”
H. Uratani, C-P. Chou, H. Nakai, Phys. Chem. Chem. Phys., 22, 97-106 (2020). (PCCP 2019 HOT Article)