Paper on Hierarchical Parallelization of DC-DFTB-MD/MTD was adopted in Cover Image of J. Comput. Chem.
“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).
“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”
“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
Large-scale quantum molecular dynamics simulation software “DCDFTBMD” (ver. 2.0) has been released since November 1st, 2018
Please register from the download page.
In addition, there is a certain examination and the applications will be not accepted in some cases.
Paper on Polaron Formation in Perovskite Solar Cell was selected as “PCCP 2019 HOT Article”.
“Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite”
Hiroki Uratani, Chien-Pin Chou, and Hiromi Nakai, Phys. Chem. Chem. Phys., 2020, “Advance Article”
The article was first published on 27 Nov 2019
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
An introductory video on CO2 absorption process studied by Nakai’s group has been uploaded to Youtube.
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.
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.
Large-scale quantum molecular dynamics simulation software “DCDFTBMD” (Academic Version) has been released since November 1st, 2018
Please register from the download page.
In addition, there is a certain examination and the applications will be not accepted in some cases.
