| 成果の種類 |
タイトル |
著者情報 |
会議・研究会・掲載誌名称・開催日・開催地等 |
| 論文等 |
Squishing Skyrmions: Symmetry Guided Dynamic Transformation of Polar Topologies Under Compression |
T. Linker, K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta |
The Journal of Physical Chemistry Letters 13, 11335-11345 (2022) |
| 論文等 |
Practical Boundary Conditions for Electronic Structure Calculations |
Eiji Tsuchida |
WCCM-APCOM 2022 proceedings |
| 論文等 |
Four-body variational calculation of a hydrogen-like atom involving an excited muonic molecule |
Takuma Yamashita, Motoaki Niiyama, Kazuhiro Yasuda, Yasushi Kino |
J. Phys.: Conf. Ser. 2207, 012035 (2022) |
| 論文等 |
Roles of resonant muonic molecule in new kinetics model and muon catalyzed fusion in compressed gas |
Takuma Yamashita, Yasushi Kino, Kenichi Okutsu, Shinji Okada, Motoyasu Sato |
Scientific Reports 12, 6393 (2022) |
| 論文等 |
Near-threshold behavior of positronium-antihydrogen scattering cross sections |
Takuma Yamashita, Yasushi Kino, Emiko Hiyama, Svante Jonsell, and Piotr Froelich |
Physical Review A 105, 052812 (2022) |
| 論文等 |
Role of resonance states of muonic molecule in muon catalyzed fusion |
Kenichi Okutsu, Takuma Yamashita, Yasushi Kino, Konan Miyashita, Kazuhiro Yasuda, Toshitaka Oka, Shinji Okada, Motoyasu Sato |
JJAP Conference Proceedings 9, 011003 (2023) |
| 論文等 |
A four-body calculation of s-wave resonant scattering between positronium and antihydrogen atom |
JJAP Conference Proceedings 9, 011002 (2023) |
Takuma Yamashita, Yasushi Kino, Emiko Hiyama, Konrad Piszczatowski, Svante Jonsell, and Piotr Froelich |
| 論文等 |
Comprehensive study of muon-catalyzed nuclear reaction processes in the dtµ molecule |
M. Kamimura, Y. Kino, and T. Yamashita |
Phys. Rev. C 107, 034607 (2023) |
| その他(受賞・報道発表等) |
2022年秋季大会 日本物理学会学生優秀発表賞 |
神谷直紀 |
エキゾチック原子・分子三体系の光解離断面積のエネルギー依存性 |
| その他(受賞・報道発表等) |
37th Symposium on Chemical Kinetics and Dynamics Best Poster Prize |
Naoki Kamiya |
Complex scaling calculation of photodissociation cross section of positronium negative ion |
| 論文等 |
Cooperative Reaction of Hydrogen-Networked Water Molecules at the SiC−H2O2 Solution Interface: Microscopic Insights from Ab Initio Molecular Dynamics |
T. Morishita, M. Kayanuma, T. Nakamura, and T. Kato |
J. Phys. Chem. C 126, 12441 (2022). |
| 論文等 |
Interfacial tension of carbon dioxide − water under conditions of CO2 geological storage and enhanced geothermal systems: A molecular dynamics study on the effect of temperature |
M. Shiga, T. Morishita, Masao Sorai |
Fuel 337, 127219 (2022). |
| 論文等 |
A long-term evolution of a compositionally-driven dynamo: implications for a sudden decline in lunar paleointensity |
高橋 太、兵藤 史、金嶋 聰、清水 久芳、綱川 秀夫 |
地球電磁気・地球惑星圏学会第152回総会及び講演会 2022年11月3日 (木) ～ 7日 (月) 相模原市立産業会館 |
| 論文等 |
On the relationship between dynamo action and symmetry properties about the equator |
高橋 太 |
第4回惑星深部研究会 2023年3月15日～18日 愛媛大学 |
| 論文等 |
Sensitivities of General Circulation and Waves to Horizontal Subgrid-Scale Diffusion in Long-Term Time Integrations of a Dynamical Core for Venus |
Masaru Yamamoto and Masaaki Takahashi |
Journal of Geophysical Research: Planets, Vol. 127, e2022JE007209, 2022 |
| 論文等 |
Energy Aware Scheduler of Single/Multi-node Jobs Considering CPU Node Heterogeneity |
K. Fukazawa, J. Zhou, and H. Nakashima |
2022 IEEE 13th International Green and Sustainable Computing Conference (IGSC), Pittsburgh, PA, USA, 2022, pp. 1-9, doi: 10.1109/IGSC55832.2022.9969365. |
| 論文等 |
"Understanding the structure of Cu-doped MgAl2O4 for CO2 hydrogenation catalyst precursor using experimental and computational approaches" |
Tatsuya Joutsuka,* Ryu Hamamura, Kakeru Fujiwara, Tetsuo Honma, Masahiko Nishijima, and Shohei Tada* |
Int. J. Hydrog. Energy, 47, 21369–21374 (2022). |
| 論文等 |
"Active Sites on ZnxZr1-xO2-x Solid Solution Catalysts for CO2-to-Methanol Hydrogenation" |
Shohei Tada,* Nagomu Ochiai, Hiroka Kinoshita, Mitsuhiro Yoshida, Natsumi Shimada, Tatsuya Joutsuka,* Masahiko Nishijima, Tetsuo Honma, Noriko Yamauchi, Yoshio Kobayashi, and Kenta Iyoki |
ACS Catal., 12, 7748–7759 (2022). |
| 論文等 |
"Molecular Mechanism of Autodissociation in Liquid Water: Ab Initio Molecular Dynamics Simulations" |
Tatsuya Joutsuka* |
J. Phys. Chem. B, 126, 24, 4565–4571 (2022). |
| 論文等 |
"Neutron crystallography and quantum chemical analysis of bilin reductase PcyA mutants reveal substrate and catalytic residue protonation states" |
Tatsuya Joutsuka,* Ryota Nanasawa, Keisuke Igarashi, Kazuki Horie, Masakazu Sugi-shima, Yoshinori Hagiwara, Kei Wada, Keiichi Fukuyama, Naomine Yano, Seiji Mori, Andreas Ostermann, Katsuhiro Kusaka, and Masaki Unno* |
J. Biol. Chem., 299, 1, 102763 (2023). |
| 論文等 |
"Catalysis of Surface Dispersed Cu2+ Species on t-ZrO2: Square-Planar Cu Catalyzed Cross-Coupling of Arylboronic Acid and Imidazole" |
Masaru Kondo,* Tatsuya Joutsuka,* Kakeru Fujiwara, Tetsuo Honma, and Shohei Tada* |
Catal. Sci. Technol., 13, 2247-2254 (2023). |
| 論文等 |
"Study of Cu-growth feature by selective low-pressure chemical vapor deposition using a CuI precursor" |
Gento Toyoda, Hikari Kikuchi, Satoshi Yamauchi,* Tatsuya Joutsuka, Takashi Fuse, and Yusuke Kubota |
Jpn. J. Appl. Phys., 62, SH1002 (2023). |
| 論文等 |
"Adsorption of CO2 on Amorphous and Crystalline Zirconia: A DFT and Experimental Study" |
Tatsuya Joutsuka* and Shohei Tada* |
J. Phys. Chem. C, 127, 6998–7008 (2023). |
| 論文等 |
Computational approach for investigating the mechanism of carbon dioxide interaction by 2-(2-aminoethylamino)ethanol: a significant role of water molecule |
D. Aso, Y. Orimoto, M. Higashino, I. Taniguchi, and Y. Aoki |
Chem. Phys. Lett., 783, 139070 (2021) |
| 論文等 |
Local electronic structure analysis by ab initio elongation method: a benchmark using DNA block polymers |
Y. Orimoto, K. Hisama, and Y. Aoki |
J. Chem. Phys., 156, 204114 (2022) |
| 論文等 |
Why does 2-(2-aminoethylamino)ethanol have superior CO2 separation performance to monoethanolamine?: A computational study |
D. Aso, Y. Orimoto, M. Higashino, I. Taniguchi, and Y. Aoki |
Phys. Chem. Chem. Phys.(Communication), 24, 14172-14176 (2022) |
| 論文等 |
Computational ligand design for DNA/RNA bulge recognition by a combination of multi-level layered elongation method and machine learning |
Yuuichi Orimoto, Keisuke Hisama, Kazuhiko Nakatani, Yuriko Aoki |
the 48th International Symposium on Nucleic Acids Chemistry (ISNAC 2021), November 10-12, 2021, On line |
| 論文等 |
Analyzing chemical bonds via “Through-space/Through-bond” method: application to DNA mutations |
M. Ivonina, Y. Orimoto, and Y. Aoki |
Riken International HPC Summer School 2022, June 2022, Greece, Athens |
| 論文等 |
Computational analysis of local electronic structures in block sequence DNA/RNA via elongation method and neural networks |
Yuuichi Orimoto, Keisuke Hisama, Yuriko Aoki |
The 49th International Symposium on Nucleic Acids Chemistry 2022 (ISNAC2022), November 2-4, 2022, Tokyo |
| 論文等 |
エロンゲーション法と機械学習の連携によるDNA ブロックポリマーの高効率局所電子構造解析 |
久間圭祐、折本裕一、青木百合子 |
第70回高分子討論会, 2021/9/6－8、東京理科大学 |
| 論文等 |
Si及びGe(001)表面ダイマーのフリップフロップ運動の原子レベルメカニズム |
塩田知弥, 栃原浩, 水上渉, 折本裕一, 青木百合子 |
日本物理学会2021年秋季大会, 2021年9月 |
| 論文等 |
Fast calculation of electron excitations based on Regional Localized Molecular Orbitals |
D. Mashkovtsev，Y. Orimoto，Y. Aoki |
第15回分子科学討論会, 北海道〔オンライン〕、2021年9月 |
| 論文等 |
Theoretical analysis on properties of ground and excited states for photodissociation of C-O bond in polycarbonate |
X. Huang，Y. Orimoto，Y. Aoki |
第15回分子科学討論会, 北海道〔オンライン〕、2021年9月 |
| 論文等 |
多階層エロンゲーション法の構築及びDNAバルジ認識分子探索への応用 |
久間 圭祐，折本 裕一，Pomogaeva Anna，中谷 和彦，青木 百合子 |
第15回分子科学討論会, 北海道〔オンライン〕、2021年9月 |
| 論文等 |
Quantum chemistry-machine learning combined approach for computational design of functional polymers for nonlinear optics application |
M. Ivonina，Y. Orimoto，Y. Aoki |
第15回分子科学討論会, 北海道〔オンライン〕、2021年9月 |
| 論文等 |
Elongation法による巨大系電子状態の高精度ハイスループット演算と機械学習連携 |
折本 裕一, 青木 百合子 |
第15回分子科学討論会, 北海道〔オンライン〕、2021年9月 |
| 論文等 |
Exploring the mutagenesis mechanism in DNA damaged by O6-methylguanine via through-space/bond orbital interaction analysis |
M. Ivonina, Y. Orimoto，and Y. Aoki |
第16回分子科学討論会, 横浜、2022.09 |
| 論文等 |
Modified Local Excitation Approximation for fast and accurate TDDFT calculations in photoactive center of macromolecules |
D. Mashkovtsev, Y. Orimoto，and Y. Aoki |
第16回分子科学討論会, 横浜、 2022.09 |
| 論文等 |
Theoretical exploitation of novel light-resistant polycarbonate material design |
X. Huang，Y. Orimoto，and Y. Aoki |
第16回分子科学討論会, 横浜、2022.09 |
| 論文等 |
Elongation法と散逸粒子動力学法の結合による高精度粗視化シミュレーション法の開発 |
折本 裕一，麻生 大樹，青木 百合子 |
第16回分子科学討論会, 横浜、2022.09 |
