10 件のレコードが見つかりました。
Synchrotron x-ray diffraction study of liquid and glassy toluene
- ジャーナル論文
- 著者
-
;Yuansheng Zhao (author) (この著者で検索);Masami Nirei (author) (この著者で検索);Yuki Mizuno (author) (この著者で検索);Koji Ohara (author) (この著者で検索)Shinji Kohara (author) (この著者で検索)National Institute for Materials Science
;
Osamu Yamamuro (author) (この著者で検索) - キーワード
- glass, liquid, structure, X-ray diffraction, toluene
- 刊行年月日
- 2026-06-07
- 更新時刻
- 2026-06-03 10:24:52 +0900
Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique
- ジャーナル論文
- 著者
-
Kousuke Nakano (author) (この著者で検索)National Institute for Materials Science
;
;Stefano Battaglia (author) (この著者で検索)Jürg Hutter (author) (この著者で検索)
- キーワード
- ab initio Quantum Monte Carlo
- 刊行年月日
- 2026-03-28
- 更新時刻
- 2026-04-02 10:26:04 +0900
Overcoming surface energy to control Cu3N epitaxial growth
- ジャーナル論文
- 著者
-
Zainab Fatima (author) (この著者で検索)
;
Isao Ohkubo (author) (この著者で検索)
;
Satoshi Ishii (author) (この著者で検索)
;
Takahiro Nagata (author) (この著者で検索)
;
Takashi Aizawa (author) (この著者で検索)
;
Takao Mori (author) (この著者で検索)
- キーワード
- Thin films, Epitaxial growth, Surface energy, Transition metal nitrides
- 刊行年月日
- 2025-12-21
- 更新時刻
- 2025-12-22 09:40:07 +0900
Load-balanced diffusion Monte Carlo method with lattice regularization
- ジャーナル論文
- 著者
-
Kousuke Nakano (author) (この著者で検索)National Institute for Materials Science
;
;Sandro Sorella (author) (この著者で検索)Michele Casula (author) (この著者で検索)
- キーワード
- Quantum Monte Carlo, Variational Monte Carlo, Diffusion Monte Carlo, Diffusion Monte Carlo method with lattice regularization
- 刊行年月日
- 2025-11-21
- 更新時刻
- 2025-12-02 08:30:15 +0900
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer
- ジャーナル論文
- 著者
-
;Flaviano Della Pia (author) (この著者で検索);Benjamin X. Shi (author) (この著者で検索);Yasmine S. Al-Hamdani (author) (この著者で検索);Dario Alfé (author) (この著者で検索);Tyler A. Anderson (author) (この著者で検索);Matteo Barborini (author) (この著者で検索);Anouar Benali (author) (この著者で検索);Michele Casula (author) (この著者で検索);Neil D. Drummond (author) (この著者で検索);Matúš Dubecký (author) (この著者で検索);Claudia Filippi (author) (この著者で検索);Paul R. C. Kent (author) (この著者で検索);Jaron T. Krogel (author) (この著者で検索);Pablo López Ríos (author) (この著者で検索);Arne Lüchow (author) (この著者で検索);Ye Luo (author) (この著者で検索);Angelos Michaelides (author) (この著者で検索);Lubos Mitas (author) (この著者で検索)Kousuke Nakano (author) (この著者で検索)National Institute for Materials Science
;
;Richard J. Needs (author) (この著者で検索);Manolo C. Per (author) (この著者で検索);Anthony Scemama (author) (この著者で検索);Jil Schultze (author) (この著者で検索);Ravindra Shinde (author) (この著者で検索);Emiel Slootman (author) (この著者で検索);Sandro Sorella (author) (この著者で検索);Alexandre Tkatchenko (author) (この著者で検索);Mike Towler (author) (この著者で検索);C. J. Umrigar (author) (この著者で検索);Lucas K. Wagner (author) (この著者で検索);William A. Wheeler (author) (この著者で検索);Haihan Zhou (author) (この著者で検索)Andrea Zen (author) (この著者で検索)
- キーワード
- Quantum Monte Carlo, Diffusion Monte Carlo
- 刊行年月日
- 2025-09-14
- 更新時刻
- 2025-12-02 08:30:07 +0900
TREXIO: A file format and library for quantum chemistry
- ジャーナル論文
- 著者
-
;Evgeny Posenitskiy (author) (この著者で検索);Vijay Gopal Chilkuri (author) (この著者で検索);Abdallah Ammar (author) (この著者で検索);Michał Hapka (author) (この著者で検索);Katarzyna Pernal (author) (この著者で検索);Ravindra Shinde (author) (この著者で検索);Edgar Josué Landinez Borda (author) (この著者で検索);Claudia Filippi (author) (この著者で検索)Kosuke Nakano (author) (この著者で検索)National Institute for Materials Science
;
;Otto Kohulák (author) (この著者で検索);Sandro Sorella (author) (この著者で検索);Pablo de Oliveira Castro (author) (この著者で検索);William Jalby (author) (この著者で検索);Pablo López Ríos (author) (この著者で検索);Ali Alavi (author) (この著者で検索)Anthony Scemama (author) (この著者で検索)
- キーワード
- quantum chemistry, data, interoperability
- 刊行年月日
- 2023-05-07
- 更新時刻
- 2024-12-18 08:30:57 +0900
Effect of para-substituents on NC bonding of aryl isocyanide molecules adsorbed on metal surfaces studied by sum frequency generation (SFG) spectroscopy
- ジャーナル論文
- 著者
-
Mikio Ito (author) (この著者で検索)
https://orcid.org/0009-0004-8133-333X
(unauthenticated)
;
Hidenori Noguchi (author) (この著者で検索)
;
Kohei Uosaki (author) (この著者で検索)
- キーワード
- aryl isocyanide molecules, vibrational sum frequency generation, Hammett constant
- 刊行年月日
- 2024-11-28
- 更新時刻
- 2024-11-28 16:30:54 +0900
On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity
- ジャーナル論文
- 著者
-
Atsushi Togo (author) (この著者で検索)National Institute for Materials Science
;
Atsuto Seko (author) (この著者で検索)
- キーワード
- Polynomial machine learning potential, Lattice thermal conductivity calculation
- 刊行年月日
- 2024-06-07
- 更新時刻
- 2024-08-29 16:30:19 +0900
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
;
Ryoji Sahara (author) (この著者で検索)National Institute for Materials Science
;
Kaoru Ohno (author) (この著者で検索)
https://orcid.org/0000-0002-1980-5971
(unauthenticated)
;
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
Fast electron damage mechanism of epoxy resin studied by electron energy loss spectroscopy and electron diffraction
- ジャーナル論文
- 著者
-
Jun Kikkawa (author) (この著者で検索)National Institute for Materials Science
;
;Aoi Nii (author) (この著者で検索);Yoshiaki Sakaniwa (author) (この著者で検索);Naochika Kon (author) (この著者で検索);Marina Sakamaki (author) (この著者で検索);Touyou Ohashi (author) (この著者で検索);Nobuyasu Nita (author) (この著者で検索)Koji Harano (author) (この著者で検索)National Institute for Materials Science
;
Koji Kimoto (author) (この著者で検索)National Institute for Materials Science
- キーワード
- epoxy resin, electron energy loss spectroscopy, fast electron damage, π electron
- 刊行年月日
- 2023-11-07
- 更新時刻
- 2024-01-05 22:12:30 +0900