Hiroki Uratani (D2) received the Poster Award at the ISTCP-X Conference.
Poster: P1-48
Author: Hiroki Uratani
Title: Divide-and-conquer DFTB-MD simulations of polaron formation process in a lead halide perovskite material
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”</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).
Paper on Hierarchical Parallelization of DC-DFTB-MD/MTD was adopted in Cover Image of J. Comput. Chem.
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).
Welcome party for new students was held by ZOOM
Welcome party for new students who were assigned on March 6th was finally held on May 29th after the declaration of emergency was lifted.
However, after the weekly seminar by ZOOM, it was held in the form of a remote welcome party.
Prof. Nakai has been elected as a 2020 Director of the Chemical Society of Japan
Prof. Nakai has been elected as a 2020 Director of the Chemical Society of Japan.
Paper on Machine Learning of Quantum Chemical Reaction Prediction was selected as BCSJ Selected Paper
Paper on Machine Learning of Quantum Chemical Reaction Prediction was selected as BCSJ Selected Paper.
“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)
“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.
“RAQET: Large‐Scale Two‐Component Relativistic Quantum Chemistry Program Package”
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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
A QMD research proposed by Dr. Ono was adopted as Publicly Offered Research of Grants-in-Aid for Scientific Research (KAKENHI) on Innovaive Areas “Molecular Movies”
A QMD research proposed by Dr. Ono was adopted as Publicly Offered Research of Grants-in-Aid for Scientific Research (KAKENHI) on Innovaive Areas “Molecular Movies”
Dr. Yoshikawa moved to Toho University as an Associate Professor
Dr. Takeshi Yoshikawa moved to Toho University as an Associate Professor.