publication_type	publication_year	number	author	title	journal_title	volume_number	issue_number	start_page	end_page	doi	reported_at
Paper	2024	1	Atsushi Tanaka, Atsuki Saito, Takashi Murata, Ayako Nakata, Tsuyoshi Miyazaki	多成分ガラス系 (SiO_2)_0.70(Al_2O_3)_0.13(XO)_0.17 (X=Mg, Ca, Sr, Ba)に対する大規模第一原理計算：古典力場の精度	Journal of Non-Crystalline Solids	625		122714		https://doi.org/10.1016/j.jnoncrysol.2023.122714	2024-04-24 06:32:00 +0900
Paper	2023	1	Vikram Gavini, Stefano Baroni, Volker Blum, David R Bowler, Alexander Buccheri, James R Chelikowsky, Sambit Das, William Dawson, Pietro Delugas, Mehmet Dogan, Claudia Draxl, Giulia Galli, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Xavier Gonze, Marco Govoni, François Gygi, Andris Gulans, John M Herbert, Sebastian Kokott, Thomas D Kühne, Kai-Hsin Liou, Tsuyoshi Miyazaki, Phani Motamarri, Ayako Nakata, John E Pask, Christian Plessl, Laura E Ratcliff, Ryan M Richard, Mariana Rossi, Robert Schade, Matthias Scheffler, Ole Schütt, Phanish Suryanarayana, Marc Torrent, Lionel Truflandier, Theresa L Windus, Qimen Xu, Victor W-Z Yu, D Perez	エクサスケール時代における電子状態計算プログラムに対するロードマップ	Modelling and Simulation in Materials Science and Engineering	31	6	063301		https://doi.org/10.1088/1361-651x/acdf06	2024-04-24 06:32:00 +0900
Paper	2022	1	Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki		Journal of the Physical Society of Japan	91	9			https://doi.org/10.7566/jpsj.91.091011	2024-04-24 06:32:00 +0900
Paper	2022	2	Kang Xia, Takafumi Yatabe, Kentaro Yonesato, Tomohiro Yabe, Soichi Kikkawa, Seiji Yamazoe, Ayako Nakata, Kazuya Yamaguchi, Kosuke Suzuki		Angewandte Chemie International Edition	61	34			https://doi.org/10.1002/anie.202205873	2024-04-24 06:32:00 +0900
Paper	2022	3	Hiroya Ishikawa, Sho Yamaguchi, Ayako Nakata, Kiyotaka Nakajima, Seiji Yamazoe, Jun Yamasaki, Tomoo Mizugaki, Takato Mitsudome	Phosphorus-Alloying as a Powerful Method for Designing Highly Active and Durable Metal Nanoparticle Catalysts for the Deoxygenation of Sulfoxides: Ligand and Ensemble Effects of Phosphorus	JACS Au	2	2	419	427	https://doi.org/10.1021/jacsau.1c00461	2024-04-24 06:32:00 +0900
Paper	2021	1	Min Sheng, Sho Yamaguchi, Ayako Nakata, Seiji Yamazoe, Kiyotaka Nakajima, Jun Yamasaki, Tomoo Mizugaki, Takato Mitsudome	Hydrotalcite-Supported Cobalt Phosphide Nanorods as a Highly Active and Reusable Heterogeneous Catalyst for Ammonia-Free Selective Hydrogenation of Nitriles to Primary Amines	ACS Sustainable Chemistry & Engineering	9	33	11238	11246	https://doi.org/10.1021/acssuschemeng.1c03667	2024-04-24 06:32:00 +0900
Paper	2021	2	Waka Nakanishi, Ayako Nakata, Paola Perez, Masayuki Takeuchi, Christian Joachim, Keisuke Sagisaka	The Emergence of Multiple Coordination Numbers in Gold–Cyanoarene Complexes: A Study of the On-Surface Coordination Mechanism	The Journal of Physical Chemistry C	125	18	9937	9946	https://doi.org/10.1021/acs.jpcc.1c02456	2024-04-24 06:32:00 +0900
Paper	2021	3	Hiroya Ishikawa, Min Sheng, Ayako Nakata, Kiyotaka Nakajima, Seiji Yamazoe, Jun Yamasaki, Sho Yamaguchi, Tomoo Mizugaki, Takato Mitsudome	Air-Stable and Reusable Cobalt Phosphide Nanoalloy Catalyst for Selective Hydrogenation of Furfural Derivatives	ACS Catalysis	11	2	750	757	https://doi.org/10.1021/acscatal.0c03300	2024-04-24 06:32:00 +0900
Paper	2021	4	Ekaterina Gracheva, Guillaume Lambard, Sadaki Samitsu, Keitaro Sodeyama, Ayako Nakata	Prediction of the coefficient of linear thermal expansion for the amorphous homopolymers based on chemical structure using machine learning	Science and Technology of Advanced Materials: Methods	1	1	213	224	https://doi.org/10.1080/27660400.2021.1993729	2024-04-24 06:32:00 +0900
Paper	2021	5	Haolun Li, Susumu Fujiwara, Hiroaki Nakamura, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki, Shinji Saito	Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field	Japanese Journal of Applied Physics	60	SA	SAAB06		https://doi.org/10.35848/1347-4065/abbdc8	2024-04-24 06:32:00 +0900
Paper	2020	1	Edhuan Ismail, Nurul Hakimah Lazim, Ayako Nakata, Ayumi Iwasawa, Risako Yamanaka, Izumi Ichinose	Plasma-induced Interfacial Crosslinking of Liquid Polydimethylsiloxane Films and Their Organic Solvent Permeation Performance	Chemistry Letters	49	11	1286	1290	https://doi.org/10.1246/cl.200504	2024-04-24 06:32:00 +0900
Paper	2020	2	Didrik R. Småbråten, Ayako Nakata, Dennis Meier, Tsuyoshi Miyazaki, Sverre M. Selbach	"First-principles study of topologically protected vortices and ferroelectric domain walls in hexagonal 
YGaO3"	Physical Review B	102	14			https://doi.org/10.1103/physrevb.102.144103	2024-04-24 06:32:00 +0900
Paper	2020	3	Takato Mitsudome, Min Sheng, Ayako Nakata, Jun Yamasaki, Tomoo Mizugaki, Koichiro Jitsukawa	A cobalt phosphide catalyst for the hydrogenation of nitriles	Chemical Science	11	26	6682	6689	https://doi.org/10.1039/d0sc00247j	2024-04-24 06:32:00 +0900
Paper	2020	4	Hiroaki Nakamura, Hisanori Miyanishi, Takuo Yasunaga, Susumu Fujiwara, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki, Takao Otsuka, Takahiro Kenmotsu, Yuji Hatano, Shinji Saito	Molecular dynamics study on DNA damage by tritium disintegration	Japanese Journal of Applied Physics	59	SA	SAAE01		https://doi.org/10.7567/1347-4065/ab460d	2024-04-24 06:32:00 +0900
Paper	2018	1	Carlos Romero-Muñiz, Ayako Nakata, Pablo Pou, David R Bowler, Tsuyoshi Miyazaki, Rubén Pérez	High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene–metal interfaces	Journal of Physics: Condensed Matter	30	50	505901		https://doi.org/10.1088/1361-648x/aaec4c	2024-04-24 06:32:00 +0900
Paper	2017	1	Ayako Nakata, Yasunori Futamura, Tetsuya Sakurai, David R Bowler, Tsuyoshi Miyazaki	Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory	Journal of Chemical Theory and Computation	13	9	4146	4153	https://doi.org/10.1021/acs.jctc.7b00385	2024-04-24 06:32:00 +0900
Paper	2017	2	Takao Tsuneda, Raman K. Singh, Ayako Nakata	On low-lying excited states of extended nanographenes	Journal of Computational Chemistry	38	23	2020	2029	https://doi.org/10.1002/jcc.24846	2024-04-24 06:32:00 +0900
Paper	2016	1	Takao Tsuneda, Raman K. Singh, Ayako Nakata	Relationship between orbital energy gaps and excitation energies for long-chain systems	Journal of Computational Chemistry	37	16	1451	1462	https://doi.org/10.1002/jcc.24357	2024-04-24 06:32:00 +0900
Paper	2015	1	Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki	Optimized multi-site local orbitals in the large-scale DFT program CONQUEST	Physical Chemistry Chemical Physics	17	47	31427	31433	https://doi.org/10.1039/c5cp00934k	2024-04-24 06:32:00 +0900
Paper	2014	1	Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki	Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST	Journal of Chemical Theory and Computation	10	11	4813	4822	https://doi.org/10.1021/ct5004934	2024-04-24 06:32:00 +0900
Paper	2013	1	Ayako Nakata, Takao Tsuneda	軌道エネルギーを包括的に計算するための密度汎関数法	The Journal of Chemical Physics	139	6	064102		https://doi.org/10.1063/1.4817404	2024-04-24 06:32:00 +0900