MDR: NIMS Materials Data Repository

12 件のレコードが見つかりました。 1件目から10件目まで表示します。

Hydrogen-bonded supramolecular assembly of didodecylmelamine and thymine at the air/water interface studied by heterodyne-detected vibrational sum frequency generation

ジャーナル論文
著者: Shuhei Yamada (author) (この著者で検索)

;

Katsuhiko Ariga (author) (この著者で検索)

https://orcid.org/0000-0002-2445-2955

NIMS Researchers Directory SAMURAI

;

Taka-aki Ishibashi (author) (この著者で検索)

https://orcid.org/0000-0003-0000-547X (unauthenticated)
キーワード: Hydrogen bond, supramolecular assembly, air-water interface, heterodyne-detected vibrational sum frequency generation, monolayer, molecular recognition
刊行年月日: 2026-09-28
更新時刻: 2026-09-29 08:53:31 +0900

The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

ジャーナル論文
著者: Qiming Sun (author) (この著者で検索)

https://orcid.org/0000-0003-0528-6186 (unauthenticated)

;

Matthew R. Hermes (author) (この著者で検索)

https://orcid.org/0000-0001-7807-2950 (unauthenticated)

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Xiaojie Wu (author) (この著者で検索)

https://orcid.org/0000-0002-4259-2636 (unauthenticated)

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Huanchen Zhai (author) (この著者で検索)

https://orcid.org/0000-0003-0086-0388 (unauthenticated)

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Xing Zhang (author) (この著者で検索)

https://orcid.org/0000-0002-1892-1380 (unauthenticated)

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Abdelrahman M. Ahmed (author) (この著者で検索)

https://orcid.org/0009-0002-2428-6130 (unauthenticated)

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Juan José Aucar (author) (この著者で検索)

https://orcid.org/0000-0002-9065-2242 (unauthenticated)

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Oliver J. Backhouse (author) (この著者で検索)

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Samragni Banerjee (author) (この著者で検索)

https://orcid.org/0000-0002-6160-4241 (unauthenticated)

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Peng Bao (author) (この著者で検索)

https://orcid.org/0000-0003-1581-8844 (unauthenticated)

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Nikolay A. Bogdanov (author) (この著者で検索)

https://orcid.org/0000-0002-5437-4919 (unauthenticated)

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Kyle Bystrom (author) (この著者で検索)

https://orcid.org/0000-0003-1342-4972 (unauthenticated)

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Frédéric Chapoton (author) (この著者で検索)

https://orcid.org/0000-0001-8313-1644 (unauthenticated)

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Ning-Yuan Chen (author) (この著者で検索)

https://orcid.org/0009-0002-6146-7360 (unauthenticated)

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Ivan Yu. Chernyshov (author) (この著者で検索)

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Helen S. Clifford (author) (この著者で検索)

https://orcid.org/0009-0003-0161-0476 (unauthenticated)

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Sander Cohen-Janes (author) (この著者で検索)

https://orcid.org/0000-0003-4716-8874 (unauthenticated)

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Zhi-Hao Cui (author) (この著者で検索)

https://orcid.org/0000-0002-7389-4063 (unauthenticated)

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Yann D. Damour (author) (この著者で検索)

https://orcid.org/0000-0002-8868-9863 (unauthenticated)

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Nike Dattani (author) (この著者で検索)

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Linus Bjarne Dittmer (author) (この著者で検索)

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Sebastian Ehlert (author) (この著者で検索)

https://orcid.org/0000-0001-7809-771X (unauthenticated)

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Janus Juul Eriksen (author) (この著者で検索)

https://orcid.org/0000-0001-8583-3842 (unauthenticated)

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Francesco A. Evangelista (author) (この著者で検索)

https://orcid.org/0000-0002-7917-6652 (unauthenticated)

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Simon A. Ewing (author) (この著者で検索)

https://orcid.org/0000-0003-0311-9616 (unauthenticated)

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Ardavan Farahvash (author) (この著者で検索)

https://orcid.org/0000-0001-5230-2631 (unauthenticated)

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Kevin Focke (author) (この著者で検索)

https://orcid.org/0009-0009-9079-1769 (unauthenticated)

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Yang Gao (author) (この著者で検索)

https://orcid.org/0000-0003-2320-2839 (unauthenticated)

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Kevin E. Gasperich (author) (この著者で検索)

https://orcid.org/0000-0003-2210-5498 (unauthenticated)

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Nathan Gillispie (author) (この著者で検索)

https://orcid.org/0009-0004-6684-086X (unauthenticated)

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Jonas Greiner (author) (この著者で検索)

https://orcid.org/0000-0002-5020-9414 (unauthenticated)

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Matthew R. Hennefarth (author) (この著者で検索)

https://orcid.org/0000-0002-6601-2253 (unauthenticated)

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Jan Hermann (author) (この著者で検索)

https://orcid.org/0000-0002-2779-0749 (unauthenticated)

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Christopher Hillenbrand (author) (この著者で検索)

https://orcid.org/0009-0000-2682-070X (unauthenticated)

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Joonatan Huhtasalo (author) (この著者で検索)

https://orcid.org/0000-0001-7020-6774 (unauthenticated)

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Basil Ibrahim (author) (この著者で検索)

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Bhavnesh Jangid (author) (この著者で検索)

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Alireza Nejati Javaremi (author) (この著者で検索)

https://orcid.org/0009-0003-5099-690X (unauthenticated)

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Andrew J. Jenkins (author) (この著者で検索)

https://orcid.org/0000-0002-1014-5225 (unauthenticated)

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Yu Jin (author) (この著者で検索)

https://orcid.org/0000-0002-6073-9953 (unauthenticated)

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Daniel S. King (author) (この著者で検索)

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Derk Pieter Kooi (author) (この著者で検索)

https://orcid.org/0000-0001-9036-9722 (unauthenticated)

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Jo S. Kurian (author) (この著者で検索)

https://orcid.org/0000-0001-9273-1043 (unauthenticated)

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Henrik R. Larsson (author) (この著者で検索)

https://orcid.org/0000-0002-9417-1518 (unauthenticated)

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Bryan Tak Gwong Lau (author) (この著者で検索)

https://orcid.org/0000-0003-1182-1237 (unauthenticated)

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Seunghoon Lee (author) (この著者で検索)

https://orcid.org/0000-0003-3665-587X (unauthenticated)

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Susi Lehtola (author) (この著者で検索)

https://orcid.org/0000-0001-6296-8103 (unauthenticated)

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Chenghan Li (author) (この著者で検索)

https://orcid.org/0000-0001-6095-9318 (unauthenticated)

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Hao Li (author) (この著者で検索)

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Jiachen Li (author) (この著者で検索)

https://orcid.org/0000-0002-9863-1091 (unauthenticated)

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Rui Li (author) (この著者で検索)

https://orcid.org/0009-0002-9029-6847 (unauthenticated)

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Shuhang Li (author) (この著者で検索)

https://orcid.org/0000-0002-1488-9897 (unauthenticated)

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Aleksandr O. Lykhin (author) (この著者で検索)

https://orcid.org/0000-0002-9366-5866 (unauthenticated)

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Ankit Mahajan (author) (この著者で検索)

https://orcid.org/0000-0002-2138-3798 (unauthenticated)

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Nastasia Mauger (author) (この著者で検索)

https://orcid.org/0000-0001-7944-4090 (unauthenticated)

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Pablo del Mazo-Sevillano (author) (この著者で検索)

https://orcid.org/0000-0001-5411-1724 (unauthenticated)

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Jonathan Moussa (author) (この著者で検索)

https://orcid.org/0000-0003-3701-1830 (unauthenticated)

;

Kousuke Nakano (author) (この著者で検索)

https://orcid.org/0000-0001-7756-4355

NIMS Researchers Directory SAMURAI

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Verena A. Neufeld (author) (この著者で検索)

https://orcid.org/0000-0002-4204-746X (unauthenticated)

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Linqing Peng (author) (この著者で検索)

https://orcid.org/0000-0001-5682-2407 (unauthenticated)

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Hung Q. Pham (author) (この著者で検索)

https://orcid.org/0000-0003-3608-1298 (unauthenticated)

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Peter Pinski (author) (この著者で検索)

https://orcid.org/0000-0003-2874-6843 (unauthenticated)

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Pavel Pokhilko (author) (この著者で検索)

https://orcid.org/0000-0001-5754-9836 (unauthenticated)

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Zhichen Pu (author) (この著者で検索)

https://orcid.org/0000-0003-3368-1052 (unauthenticated)

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Yubing Qian (author) (この著者で検索)

https://orcid.org/0000-0001-6980-163X (unauthenticated)

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Stephen Jon Quiton (author) (この著者で検索)

https://orcid.org/0000-0002-7623-2583 (unauthenticated)

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Wanja T. Schulze (author) (この著者で検索)

https://orcid.org/0000-0002-4025-1790 (unauthenticated)

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Thais R. Scott (author) (この著者で検索)

https://orcid.org/0000-0002-5746-5517 (unauthenticated)

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Aniruddha Seal (author) (この著者で検索)

https://orcid.org/0000-0002-5710-5378 (unauthenticated)

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James D. Serna (author) (この著者で検索)

https://orcid.org/0009-0002-7742-2407 (unauthenticated)

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James E. T. Smith (author) (この著者で検索)

https://orcid.org/0000-0002-5130-8633 (unauthenticated)

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Kori E. Smyser (author) (この著者で検索)

https://orcid.org/0000-0002-3697-0717 (unauthenticated)

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Terrence Stahl (author) (この著者で検索)

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Chong Sun (author) (この著者で検索)

https://orcid.org/0000-0002-8299-9094 (unauthenticated)

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Kevin J. Sung (author) (この著者で検索)

https://orcid.org/0000-0001-6459-6374 (unauthenticated)

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Egor Trushin (author) (この著者で検索)

https://orcid.org/0000-0003-1244-2984 (unauthenticated)

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Shiv Upadhyay (author) (この著者で検索)

https://orcid.org/0000-0002-8501-0501 (unauthenticated)

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Ethan A. Vo (author) (この著者で検索)

https://orcid.org/0000-0001-9059-4911 (unauthenticated)

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Thijs Vogels (author) (この著者で検索)

https://orcid.org/0000-0002-5884-4842 (unauthenticated)

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Shirong Wang (author) (この著者で検索)

https://orcid.org/0000-0002-1352-9611 (unauthenticated)

;

Tai Wang (author) (この著者で検索)

https://orcid.org/0009-0009-5775-5483 (unauthenticated)

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Xiao Wang (author) (この著者で検索)

https://orcid.org/0000-0003-1402-7522 (unauthenticated)

;

Xubo Wang (author) (この著者で検索)

https://orcid.org/0000-0003-3522-7435 (unauthenticated)

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Yuanheng Wang (author) (この著者で検索)

https://orcid.org/0000-0002-6147-0669 (unauthenticated)

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Mark Williamson (author) (この著者で検索)

https://orcid.org/0000-0002-5295-7811 (unauthenticated)

;

Junjie Yang (author) (この著者で検索)

;

Hong-Zhou Ye (author) (この著者で検索)

https://orcid.org/0000-0002-3714-2753 (unauthenticated)

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Chia-Nan Yeh (author) (この著者で検索)

;

Haiyang Yu (author) (この著者で検索)

https://orcid.org/0009-0004-3723-4692 (unauthenticated)

;

Jincheng Yu (author) (この著者で検索)

https://orcid.org/0000-0001-8487-5565 (unauthenticated)

;

Victor Wen-zhe Yu (author) (この著者で検索)

https://orcid.org/0000-0002-6568-1244 (unauthenticated)

;

Chaoqun Zhang (author) (この著者で検索)

https://orcid.org/0000-0002-1348-6797 (unauthenticated)

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Dayou Zhang (author) (この著者で検索)

https://orcid.org/0000-0002-5393-657X (unauthenticated)

;

Yichi Zhang (author) (この著者で検索)

;

Zijun Zhao (author) (この著者で検索)

https://orcid.org/0000-0003-0399-2968 (unauthenticated)

;

Zehao Zhou (author) (この著者で検索)

https://orcid.org/0000-0003-2185-6855 (unauthenticated)

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Andrew J. Zhu (author) (この著者で検索)

https://orcid.org/0000-0002-4305-125X (unauthenticated)

;

Tianyu Zhu (author) (この著者で検索)

https://orcid.org/0000-0003-2061-3237 (unauthenticated)

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Timothy C. Berkelbach (author) (この著者で検索)

https://orcid.org/0000-0002-7445-2136 (unauthenticated)

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Laura Gagliardi (author) (この著者で検索)

https://orcid.org/0000-0001-5227-1396 (unauthenticated)

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Sandeep Sharma (author) (この著者で検索)

https://orcid.org/0000-0002-6598-8887 (unauthenticated)

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Alexander Yu. Sokolov (author) (この著者で検索)

https://orcid.org/0000-0003-2637-4134 (unauthenticated)

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Garnet Kin-Lic Chan (author) (この著者で検索)

https://orcid.org/0000-0001-8009-6038 (unauthenticated)
キーワード: qunatum chemistry
刊行年月日: 2026-09-14
更新時刻: 2026-09-11 11:25:23 +0900

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)

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Masami Nirei (author) (この著者で検索)

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Yuki Mizuno (author) (この著者で検索)

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Koji Ohara (author) (この著者で検索)

;

Shinji Kohara (author) (この著者で検索)

https://orcid.org/0000-0001-9596-2680

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

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)

https://orcid.org/0000-0001-7756-4355

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

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

J. Chem. Phys. 163, 234712 (2025)_manuscript_MDR.pdf

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)

https://orcid.org/0000-0002-8230-0298

NIMS Researchers Directory SAMURAI

;

Isao Ohkubo (author) (この著者で検索)

https://orcid.org/0000-0002-4187-0112

NIMS Researchers Directory SAMURAI

;

Satoshi Ishii (author) (この著者で検索)

https://orcid.org/0000-0003-0731-8428

NIMS Researchers Directory SAMURAI

;

Takahiro Nagata (author) (この著者で検索)

https://orcid.org/0000-0002-8591-2943

NIMS Researchers Directory SAMURAI

;

Takashi Aizawa (author) (この著者で検索)

https://orcid.org/0000-0003-2357-5336

NIMS Researchers Directory SAMURAI

;

Takao Mori (author) (この著者で検索)

https://orcid.org/0000-0003-2682-1846

NIMS Researchers Directory SAMURAI
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)

https://orcid.org/0000-0001-7756-4355

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

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)

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Yasmine S. Al-Hamdani (author) (この著者で検索)

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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)

https://orcid.org/0000-0001-7756-4355

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

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)

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Ravindra Shinde (author) (この著者で検索)

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Emiel Slootman (author) (この著者で検索)

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Sandro Sorella (author) (この著者で検索)

;

Alexandre Tkatchenko (author) (この著者で検索)

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Mike Towler (author) (この著者で検索)

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C. J. Umrigar (author) (この著者で検索)

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Lucas K. Wagner (author) (この著者で検索)

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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)

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Abdallah Ammar (author) (この著者で検索)

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Michał Hapka (author) (この著者で検索)

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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)

https://orcid.org/0000-0001-7756-4355

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

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