The paper of “experimental condition optimization by machine learning” jointly conducted with Prof. Takeaki Iwamoto laboratory (Tohoku University) was elected as Editor’s Choice of Chem. Lett.
“Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and categorical variables”
M. Fujinami, J. Seino, T. Nukazawa, S. Ishida, T. Iwamoto, H. Nakai, Chem. Lett., in press (2019). (Editor’s Choice)
A review paper in Japanese on DCDFTBMD, large-scale quantum molecular dynamics simulation software, was published in J. Comput. Chem. Japan.
“Release of DCDFTBMD Program”
Yoshifumi NISHIMURA, Takeshi YOSHIKAWA, and Hiromi NAKAI, J. Comput. Chem. Japan
A paper on DC-TDDFTB-MD was adopted in “Cover Image” of J. Chem. Theory Comput.
“Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method”
Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Yoshifumi Nishimura, and Hiromi Nakai, J. Chem. Theory Comput.
A review paper on DCDFTBMD, large-scale quantum molecular dynamics simulation software, was published in J. Comput. Chem.
“DCDFTBMD: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations”
Yoshifumi Nishimura Hiromi Nakai, J. Comput. Chem.
A paper dicovering the control factor of the S0/S1 Conical Intersection was adopted in “Cover Image” of J. Phys. Chem. A.
“Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study”
H. Nakai, M. Inamori, Y. Ikabata, Q. Wang, J. Phys. Chem. A
A paper dicovering the control factor of the S0/S1 crossing structure was published in J. Phys. Chem. A.
“Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study”
H. Nakai, M. Inamori, Y. Ikabata, Q. Wang, J. Phys. Chem. A
CREST研究で開発した実用的相対論的量子化学計算プログラムRAQETの解説論文がJ. Comput. Chem.に掲載されました。
“RAQET: Large‐Scale Two‐Component Relativistic Quantum Chemistry Program Package”
Masao Hayami Junji Seino Yuya Nakajima Masahiko Nakano Yasuhiro Ikabata Takeshi YoshA review paper on RAQET, a practical relativistic quantum chemistry calculation program developed in CREST research was published in J. Comput. Chem.
An review article “Reaction design by fusion of theoretical chemistry and informatics” (Fujinami, Seino, Nakai) was published in the special issue “Materials Informatics” of “Chemistry and Chemical Industry” August issue (2018).
An international co-authored paper on positron annihilation spectra by the NOMO method was published in J. Chem. Phys.
“Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation”
Y. Ikabata, R. Aiba, T. Iwanade, H. Nishizawa, F. Wang, H. Nakai, J. Chem. Phys. in press (2018).
