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Dataset
LRDMC Benchmark Dataset for Noncovalent Interaction Systems
Dataset
Creator
Kosuke Nakano (author) (Search by this author)
Center for Basic Research on Materials (CBRM), National Institute for Materials Science (NIMS)
ORCID SAMURAI ;
Benjamin X. Shi (author) (Search by this author)
Initiative for Computational Catalysis, Flatiron Institute
;
Dario Alfè (author) (Search by this author)
Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II
;
Andrea Zen (author) (Search by this author)
Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II
Keyword
Diffusion Monte Carlo, Noncovalent Interaction Systems, TurboRVB
Date published
Updated at
2026-09-03 13:56:17 +0900
Dataset
Orthogonal spectroscopic assessment of higher-order structure of nucleic acids and its concentration-dependent polymorphism
Dataset
Creator
Taiji Oyama (author) (Search by this author)
JASCO Corporation
;
Satoko Suzuki (author) (Search by this author)
JASCO Corporation
;
Ken-ichi Akaoa (author) (Search by this author)
JASCO Corporation
;
Kazunori Ikebukurob (author) (Search by this author)
Tokyo University of Agriculture and Technology
;
Kohsaku Kawakami (author) (Search by this author)
External Collaboration Division/Materials Open Platform for Pharmaceutical Science, National Institute for Materials Science
ORCID SAMURAI ;
Tomohiko Yamazaki (author) (Search by this author)
Research Center for Macromolecules and Biomaterials/Biomaterials Field/Medical Soft Matter Group, National Institute for Materials Science
ORCID SAMURAI
Keyword
Circular Dichroism spectrum, Raman spectrum, Fourier Transform Infrared spectrum, Fluorescence spctrum, Atomic Force Microscope
Date published
Updated at
2026-08-27 15:52:20 +0900
Dataset
Input and Output Data for "Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles"
Dataset
Creator
Terumasa Tadano (author) (Search by this author)
;
Shinji Tsuneyuki (author) (Search by this author)
Keyword
Clathrates, First-principles calculation, Phonon, Lattice thermal conductivity
Date published
2018-03-07
Updated at
2026-08-19 16:57:17 +0900
Dataset
Input and Output Data for "Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study"
Dataset
Creator
Terumasa Tadano (author) (Search by this author)
;
Yoshihiro Gohda (author) (Search by this author)
;
Shinji Tsuneyuki (author) (Search by this author)
Keyword
Clathrates, First-principles calculation, Phonon, Lattice thermal conductivity
Date published
2015-03-04
Updated at
2026-08-18 15:46:45 +0900
Dataset
Dataset for "VibeTube: a code for accurate extraction of CNTs’ chirality from TEM images"
Dataset
Creator
ORCID SAMURAI ;
Gaurav Raj (author) (Search by this author)
;
Emmanuel Picheau (author) (Search by this author)
ORCID ;
Shaaista Hasan (author) (Search by this author)
;
Peng-Xiang Hou (author) (Search by this author)
;
Chang Liu (author) (Search by this author)
Keyword
carbon nanotubes, chirality, AI for science, TEM, vibe coding
Date published
Updated at
2026-07-29 09:38:02 +0900
Dataset
First-principles insights into the atomic structure of carbon-nitrogen-oxygen complex color centers in silicon
Dataset
Creator
UDVARHELYI Peter (author) (Search by this author)
International Center for Young Scientists, National Institute for Materials Science
ORCID
Keyword
color center, quantum defect, first-principles calculation
Date published
Updated at
2026-08-19 16:44:51 +0900
jpscp.45.011046.pdf
Local- and Intermediate-Range Atomic Structures of (Ga 2 S 3 ) 0.25 (GeS 2 ) 0.75 Glass: Complementary Use of X-Rays and Neutrons
Dataset
Creator
Shinya Hosokawa (author) (Search by this author)
;
Yohei Onodera (author) (Search by this author)
;
László Pusztai (author) (Search by this author)
;
Jens Rüdiger Stellhorn (author) (Search by this author)
;
Hiroo Tajiri (author) (Search by this author)
;
Kazutaka Ikeda (author) (Search by this author)
;
Toshiya Otomo (author) (Search by this author)
Keyword
Neutron diffraction, Anomalous X-ray scattering, Reverse Monte Carlo modeling, Glass structure
Date published
2026-06-12
Updated at
2026-06-17 10:24:46 +0900
Dataset
First‑Principles Optical Dielectric Properties of NiAl (Space Group 221)
Dataset
Creator
Thien Duc Ngo (author) (Search by this author)
Research Center for Materials Nanoarchitectonics, National Institute for Materials Science
ORCID SAMURAI ;
Hai Dang Tran (author) (Search by this author)
Research Center for Materials Nanoarchitectonics, National Institute for Materials Science
;
Toan Phuoc Tran (author) (Search by this author)
Research Center for Materials Nanoarchitectonics, National Institute for Materials Science
;
Hiroshi Harada (author) (Search by this author)
National Institute for Materials Science
;
Tadaaki Nagao (author) (Search by this author)
Research Center for Materials Nanoarchitectonics, National Institute for Materials Science
ORCID SAMURAI
Keyword
high-temperature superalloys, intermetallics, nickel–aluminum, thermal emitters, thermophotonics
Date published
2025-03-11
Updated at
2026-06-12 10:30:08 +0900
Dataset
Evaluation of spin mixing conductance in Co2FeGa0.5Ge0.5/Pt bilayer and the effect of ultrathin Cu, Ni, Ru, Ta, or Cr insertion layers
Dataset
Creator
Madhav Mohan Bhat (author) (Search by this author)
Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science
;
Hirofumi Suto (author) (Search by this author)
Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science
ORCID SAMURAI ;
Taisuke T. Sasaki (author) (Search by this author)
Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science
;
Alagarsamy Perumal (author) (Search by this author)
Indian Institute of Technology (IIT) Guwahati
;
Ananthakrishnan Srinivasan (author) (Search by this author)
Indian Institute of Technology (IIT) Guwahati
;
Yuya Sakuraba (author) (Search by this author)
Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science
ORCID SAMURAI
Keyword
Spin pumping, Magnetization dynamics, Spin current, Ferromagnetic resonance, Half-metals, Heusler alloy, Magnetic thin films
Date published
Updated at
2026-07-14 15:41:13 +0900
Dataset
Benchmark Dataset used in the paper "Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique"
Dataset
Creator
Kosuke Nakano (author) (Search by this author)
Center for Basic Research on Materials (CBRM), National Institute for Materials Science (NIMS)
ORCID SAMURAI ;
Stefano Battaglia (author) (Search by this author)
Department of Chemistry, University of Zurich (UZH)
;
Jürg Hutter (author) (Search by this author)
Department of Chemistry, University of Zurich (UZH)
Keyword
Variational Monte Carlo, Atomic forces, rMD17
Date published
Updated at
2026-01-28 08:30:04 +0900
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