License: Creative Commons BY Attribution 4.0 International Keyword: density functional theory
Reset all filters

7 records found. Displaying records 1 to 7.

Reset all filters
Li_JAmChemSoc148_2026_2.pdf
Spin State in Au Porphyrins Modulated by Charge Transfer on Au(111)
Journal article
Creator
Donglin Li (author) (Search by this author)
Center for Basic Research on Materials, National Institute for Materials Science
ORCID ;
Manish Kumar (author) (Search by this author)
Institute of Physics, Academy of Sciences of the Czech Republic
ORCID ;
Oleksandr Stetsovych (author) (Search by this author)
Institute of Physics, Academy of Sciences of the Czech Republic
;
Benjamin Lowe (author) (Search by this author)
Institute of Physics, Academy of Sciences of the Czech Republic,
ORCID ;
Rima Sengupta (author) (Search by this author)
Ritsumeikan University
;
Hironobu Hayashi (author) (Search by this author)
Center for Basic Research on Materials, National Institute for Materials Science
ORCID SAMURAI ;
Hiromitsu Maeda (author) (Search by this author)
Ritsumeikan University
ORCID ;
Pavel Jelínek (author) (Search by this author)
Institute of Physics, Academy of Sciences of the Czech Republic
ORCID ;
Shigeki Kawai (author) (Search by this author)
Center for Basic Research on Materials, National Institute for Materials Science
ORCID SAMURAI
Keyword
scanning tunneling microscopy, noncontact atomic force microscopy, single-molecule spintronics, Au porphrins, spin-state modulation, molecule magnets, density functional theory
Date published
2026-04-08
Updated at
2026-04-09 15:00:14 +0900
Supplemental_material_v4.pdf
Computational material screening for electrode materials of BaSi2 solar cells
Journal article
Creator
Tomoaki Yazaki (author) (Search by this author)
a Center for Crystal Science and Technology, University of Yamanashi
;
Keisuke Arimoto (author) (Search by this author)
;
Junji Yamanaka (author) (Search by this author)
;
Kosuke O. Hara (author) (Search by this author)
Keyword
Solar cells, metallic electrode, high-throughput virtual screening, work function, melting point, density functional theory
Date published
2026-12-31
Updated at
2026-03-07 12:30:04 +0900
systematic-c-c-bond-cleavage-in-oligomers-via-diels-alder-reaction-on-au(111).pdf
Systematic C–C Bond Cleavage in Oligomers via Diels–Alder Reaction on Au(111)
Journal article
Creator
Donglin Li (author) (Search by this author)
;
Tatsuhiko Ohto (author) (Search by this author)
Nagoya University
ORCID ;
Tomohiko Nishiuchi (author) (Search by this author)
Osaka University
ORCID ;
Shino Takeuchi (author) (Search by this author)
Osaka University
;
Yuki Nishide (author) (Search by this author)
Nagoya University
;
Hajime Kimizuka (author) (Search by this author)
Nagoya University
ORCID ;
Takashi Kubo (author) (Search by this author)
Osaka University
ORCID ; ORCID SAMURAI
Keyword
on-surface synthesis, fragmentation, Diels-Alder reaction, scanning tunneling microscopy, density functional theory, oligonomers
Date published
2025-10-14
Updated at
2025-10-21 16:06:44 +0900
STAMMethods4(2024)2412968.pdf
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
Journal article
Creator
Arkapol Saengdeejing (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Ryoji Sahara (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Yoshiaki Toda (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI
Keyword
CALPHAD, density functional theory, SQS, first principles, thermodynamic database, Al-Nb-Ni
Date published
2024-12-31
Updated at
2024-12-05 12:47:48 +0900
BaSi2_point_defects_Sato_AM278.pdf
Point defects in BaSi2 identified and analyzed by electron paramagnetic resonance, photoluminescence and density functional theory
Journal article
Creator
Takuma Sato (author) (Search by this author)
;
Jean-Marie Mouesca (author) (Search by this author)
;
Anne-Laure Barra (author) (Search by this author)
;
Didier Gourier (author) (Search by this author)
;
Motoharu Imai (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Takashi Suemasu (author) (Search by this author)
;
Serge Gambarelli (author) (Search by this author)
Keyword
silicide, semiconductor, point defects, electron paramagnetic resonance, density functional theory
Date published
2024-07-29
Updated at
2024-08-26 12:30:40 +0900
20240424 Angew Chem Int Ed - 2024 - Sun - On‐Surface Synthesis of Silole and Disila‐Cyclooctene Derivatives.pdf
On‐Surface Synthesis of Silole and Disila‐Cyclooctene Derivatives
Journal article
Creator
Kewei Sun (author) (Search by this author)
International Center for Young Scientists, National Institute for Materials Science
ORCID SAMURAI ;
Lauri Kurki (author) (Search by this author)
Department of Applied Physics, Aalto University
;
Orlando J. Silveira (author) (Search by this author)
Department of Applied Physics, Aalto University
;
Tomohiko Nishiuchi (author) (Search by this author)
Department of Chemistry, Graduate School of Science, Osaka University
;
Takashi Kubo (author) (Search by this author)
Department of Chemistry, Graduate School of Science, Osaka University
;
Adam S. Foster (author) (Search by this author)
Department of Applied Physics, Aalto University
;
Shigeki Kawai (author) (Search by this author)
Center for Basic Research on Materials, National Institute for Materials Science
ORCID SAMURAI
Keyword
on-surface synthesis, sila-cyclic rings, scanning tunneling microscopy/spectroscopy, density functional theory, nanoribbon structures
Date published
2024-04-24
Updated at
2024-04-25 16:30:15 +0900
d2ta08581j.pdf
A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode
Journal article
Creator
Atsunori Ikezawa (author) (Search by this author)
Tokyo Institute of Technology
ORCID ;
KOYAMA, Yukinori (author) (Search by this author)
Research and Services Division of Materials Data and Integrated System/Device Materials Informatics Group, National Institute for Materials Science
ORCID SAMURAI ;
Tadaaki Nishizawa (author) (Search by this author)
Tokyo Institute of Technology
;
Hajime Arai (author) (Search by this author)
Tokyo Institute of Technology
ORCID
Keyword
proton battery, molybdenum trioxide, operando x-ray diffraction, density functional theory
Date published
2023-01-06
Updated at
2024-01-05 22:11:59 +0900
Filter