7 件のレコードが見つかりました。

ComputCondMatt41(2024)e00977.pdf
Optical properties of rutile TiO 2 with Zr, Mo, Zn, Cd impurities
ジャーナル論文
著者
Kaoru Ohno (author) (この著者で検索)
;
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Takeshi Nanri (author) (この著者で検索)
;
Yoshiyuki Kawazoe (author) (この著者で検索)
キーワード
Titania, First principles, Photoabsorption spectra, Quasiparticle, Many-body perturbation theory, k-point sampling
刊行年月日
2024-11-07
更新時刻
2024-11-30 16:30:34 +0900
nanomaterials14(2024)01775.pdf
Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule
ジャーナル論文
著者
Aaditya Manjanath (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Yoshiyuki Kawazoe (author) (この著者で検索)
;
Kaoru Ohno (author) (この著者で検索)
キーワード
Ni atom, quasiparticle, Koopmans’ theorem, GW approximation, CH4, photochemistry, surface hopping
刊行年月日
2024-11-05
更新時刻
2024-11-30 16:30:41 +0900
JChemPhys160(2024)184102.pdf
Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
ジャーナル論文
著者
Aaditya Manjanath (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Kaoru Ohno (author) (この著者で検索)
ORCID ;
Yoshiyuki Kawazoe (author) (この著者で検索)
キーワード
Molecular dynamics, Methane photolysis, Excited states, time-dependent density functional theory, GW approximation
刊行年月日
2024-05-14
更新時刻
2025-05-14 08:30:07 +0900
I-56_a11_6131130.pdf
All-electron GW calculation of the electronic structure in light-element-doped TiO2
プレゼンテーション
著者
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science Research Center for Structural Materials/Materials Evaluation Field/Computational Structural Materials Group
ORCID SAMURAI ;
Takashi Ishikawa (author) (この著者で検索)
Tohoku University
;
Kaoru Ohno (author) (この著者で検索)
Yokohama National University
;
Kyosuke Ueda (author) (この著者で検索)
Tohoku University
;
Takayuki Narushima (author) (この著者で検索)
Tohoku University
キーワード
All-electron GW calculation, C/N doped anatase TiO2, band gap narrowing, first-principles calculations
刊行年月日
更新時刻
2025-12-10 16:30:22 +0900
Abstract 00541.pdf
First-principles phase field method of microstructures in high-temperature alloys
プレゼンテーション
著者
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science Research Center for Structural Materials/Materials Evaluation Field/Computational Structural Materials Group
ORCID SAMURAI ;
Rohit Sanjay Dahule (author) (この著者で検索)
National Institute for Materials Science Research Center for Structural Materials/Materials Evaluation Field/Computational Structural Materials Group
ORCID ;
Thi Nu Pham (author) (この著者で検索)
Yokohama National University
;
Swastibrata Bhattacharyya (author) (この著者で検索)
Birla Institute of Technology and Science
;
Riichi Kuwahara (author) (この著者で検索)
Dassault Systemes K. K.
;
Kaoru Ohno (author) (この著者で検索)
Yokohama National University
キーワード
high-temperature alloys, first-principles phase field method, Ni-Al alloy, Ti-6Al-4V alloy, multi-scale modeling, renormalization, potential renormalization
刊行年月日
更新時刻
2025-12-15 17:07:55 +0900
MassProductionGraphene_Tanks.pdf
Mass production of low-boiling point solvent- and water-soluble graphene by simple salt-assisted ball milling
ジャーナル論文
著者
Yoshihiko Arao (author) (この著者で検索)
;
Riichi Kuwahara (author) (この著者で検索)
;
Kaoru Ohno (author) (この著者で検索)
;
Jonathon Tanks (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Kojiro Aida (author) (この著者で検索)
;
Masatoshi Kubouchi (author) (この著者で検索)
;
Shin-ichi Takeda (author) (この著者で検索)
キーワード
Graphene, Liquid phase exfoliation, Weak acid salt
刊行年月日
2019-11-21
更新時刻
2024-01-05 22:13:30 +0900
InfoMat 2025.pdf
LAX phases: A family of novel stable layered materials, informatics‐based discovery
ジャーナル論文
著者
Ehsan Alibagheri (author) (この著者で検索)
ORCID ;
Mohammad Khazaei (author) (この著者で検索)
ORCID ; ORCID SAMURAI ;
Alireza Seyfi (author) (この著者で検索)
; ORCID SAMURAI ;
Kaoru Ohno (author) (この著者で検索)
; ORCID SAMURAI ;
S. Mehdi Vaez Allaei (author) (この著者で検索)
ORCID
キーワード
evolutionary algorithm, LAX phases, machine learning, materials discovery, materials informatics, MAX phases
刊行年月日
2025-02-17
更新時刻
2025-02-23 22:51:28 +0900
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