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Simple implementation examples of agent AI on free energy calculation and phase-field simulation
- Article
- Creator
-
Toshiyuki Koyama
;
Yusuke Matsuoka
;
Akimitsu Ishii
- Keyword
- generative AI, LLM, LangGraph, Gibbs energy, Phase-field method, Jarzynski equality
- Date published
- 2026-12-31
- Updated at
- 2026-02-08 08:30:08 +0900
Br-Mediated Spin-State Control in Nickelocene and Cobaltocene
- Article
- Creator
-
Donglin Li
;
Nan Cao
;
Adam S. Foster
;
Shigeki Kawai
- Keyword
- scanning tunneling microscopy, Single-molecule magnets, Spin-state transition, Nickelocene , Cobaltocene , density functional theory calculation
- Date published
- 2026-01-28
- Updated at
- 2026-02-08 08:30:04 +0900
Near-surface defects break symmetry in water adsorption on CeO2−x(111)
- Article
- Creator
-
Oscar Custance
;
Manuel González Lastre
;
Kyungmin Kim
;
Estefanía Fernández-Villanueva
;
Pablo Pou
;
Masayuki Abe
;
Hossein Sepehri-Amin
;
Shigeki Kawai
;
M. Verónica Ganduglia-Pirovano
;
Ruben Perez
- 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
Anisotropic elastic properties in glass, aramid, and carbon fibers
- Article
- Creator
-
Kimiyoshi Naito
;
Chiemi Nagai
;
Keiichi Shirasu
- Keyword
- Fiber, Polymer-matrix composites (PMCs), Nanoindentation, Anisotropy, Elastic constants
- Date published
- 2026-01-31
- Updated at
- 2026-02-16 18:09:32 +0900
First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors
- Article
- Creator
-
Hiroshi Shinotsuka
;
Hideki Yoshikawa
;
Shigeo Tanuma
- Keyword
- Energy loss function, Optical constant, First-principles calculation, Compound semiconductor, Inelastic mean free paths
- Date published
- 2021-07-15
- Updated at
- 2026-02-04 12:30:04 +0900
Delayed Fracture Mechanism of 1700 MPa-Class Quenched and Tempered Bolt under Atmospheric Corrosion Environment
- Article
- Creator
-
Yuuji Kimura
;
Tadanobu Inoue
- Keyword
- low-alloy steel, ultra-high-strength bolt, outdoor exposure test, delayed fracture, hydrogen embrittlement.
- Date published
- 2026-02-01
- Updated at
- 2026-03-04 12:30:15 +0900
Outdoor Performance and Thermally Accelerated Degradation of Inverted Perovskite Solar Cells
- Article
- Creator
-
Ryousuke Ishikawa
;
Hayato Okawa
;
Masatoshi Yanagida
;
Yasuhiro Shirai
;
Makoto Konagai
- Keyword
- perovskite, outdoor test, durability
- Date published
- 2025-10-09
- Updated at
- 2026-02-02 16:30:15 +0900
Efficient Room‐Temperature Methane Oxidation by μ‐Nitrido‐Bridged Iron Phthalocyanine Dimer Deposited on Conductive Carbon Black
- Article
- Creator
-
Yasuyuki Yamada
;
Akiko Sakata
;
Yuka Toyoda
;
Chaoqi Chen
;
Satoshi Muratsugu
;
Yutaka Hitomi
;
Kin‐ichi Oyama
;
Akiyoshi Kuzume
;
Koji Harano
;
Mizuki Tada
;
Kentaro Tanaka
- Keyword
- μ-nitrido-bridged dimer, carbon substrate, iron phthalocyanine, methane oxidation, scanning transmission electron microscopy
- Date published
- 2026-01-31
- Updated at
- 2026-02-02 16:30:07 +0900
Insights into MXene-Based Electrocatalysts for the Oxygen Evolution Reaction
- Article
- Creator
-
Jizhen Zhang
;
Zihan Zhang
;
Renzhi Ma
;
Takayoshi Sasaki
- Keyword
- Two-dimensional materials, MXene, Catalysis, Water splitting, Oxygen evolution reaction
- Date published
- 2026-01-09
- Updated at
- 2026-02-02 16:30:04 +0900