Near-surface defects break symmetry in water adsorption on CeO2−x(111)
- Journal article
- Creator
-
Oscar Custance (author) (Search by this author)
;
Manuel González Lastre (author) (Search by this author)
https://orcid.org/0009-0000-2299-6687
(unauthenticated)
;
Kyungmin Kim (author) (Search by this author)
https://orcid.org/0000-0002-3147-5100
(unauthenticated)
;
Estefanía Fernández-Villanueva (author) (Search by this author)
https://orcid.org/0000-0002-9419-0786
(unauthenticated)
;
Pablo Pou (author) (Search by this author)
https://orcid.org/0000-0002-5854-8218
(unauthenticated)
;
Masayuki Abe (author) (Search by this author)
https://orcid.org/0000-0001-5619-3911
(unauthenticated)
;
Hossein Sepehri-Amin (author) (Search by this author)
;
Shigeki Kawai (author) (Search by this author)
;
M. Verónica Ganduglia-Pirovano (author) (Search by this author)
https://orcid.org/0000-0003-2408-8898
(unauthenticated)
;
Ruben Perez (author) (Search by this author)
https://orcid.org/0000-0001-5896-541X
(unauthenticated)
- Keyword
- scanning probe microscopy, cerium dioxide, water, surface, thin films, density functional theory
- Date published
- 2026-01-23
- Updated at
- 2026-02-08 08:30:20 +0900
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
;
Ryoji Sahara (author) (Search by this author)National Institute for Materials Science
;
Yoshiaki Toda (author) (Search by this author)National Institute for Materials Science
- 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
[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules
- Magazine
- Collection
- Research Highlights
- Creator
-
International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (Search by this author)National Institute for Materials Science
- Keyword
- artificial intelligence, organic molecules, molecule design, density functional theory, photofunctional molecules
- Date published
- 2018-12-20
- Updated at
- 2023-12-25 00:30:22 +0900
Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals
- Journal article
- Creator
-
;Haruka Yoshikawa (author) (Search by this author)National Institute for Materials Science;Farid Labib (author) (Search by this author)Ya Xu (author) (Search by this author)National Institute for Materials Science
;
Ryuji Tamura (author) (Search by this author)
- Keyword
- catalyst, approximant crystals, acetylene hydrogenation, density functional theory
- Date published
- 2023-10-01
- Updated at
- 2024-09-20 12:30:21 +0900