2020年度
2020年度の成果報告 (2/7)¶
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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 |
|---|---|---|---|
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論文等 |
Molecular-Dynamics Study of Thermal Conductivity of Silver Chalcogenides |
S. Fukushima, K. Shimamura, A. Koura, and F. Shimojo |
Physica Status Solidi B 257, 2000183 (5 pp.) (2020) |
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論文等 |
First-Principles Study of Pressure-Induced Amorphization of Fe2SiO4 Fayalite |
M. Misawa and F. Shimojo |
Physica Status Solidi B 257, 2000173 (8 pp.) (2020) |
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論文等 |
Computational and training requirements for interatomic potential based on artificial neural network for estimating low thermal conductivity of silver chalcogenides |
K. Shimamura, Y. Takeshita, S. Fukushima, A. Koura, and F. Shimojo |
Journal of Chemical Physics 153, 234301 (10 pp.) (2020) |
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論文等 |
Towards simulation of the dynamics of materials on quantum computers |
L. Bassman, K. Liu, Y. Geng, D. Shebib, A. Krishnamoorthy, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta |
Physical Review B 101, 184305 (6 pp.) (2020) |
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論文等 |
Field-Induced Carrier Localization Transition in Dielectric Polymers |
T. M. Linker, S. Tiwari, H. Kumazoe, S. Fukushima, R. Kalia, A. Nakano, R. Ramprasad, F. Shimojo, and P. Vashishta |
The Journal of Physical Chemistry Letters 11, 352-358 (2020) |
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論文等 |
First-principles molecular dynamics simulation study on Ti4+ ion in aqueous sulfuric acid |
Yoong-Kee Choe, Eiji Tsuchida, Kazuya Tokuda, Jun Otsuka, Yoshihiro Saito, Atsunobu Masuno, and Hiroyuki Inoue |
AIP Advances 11, 035224 (2021) |
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論文等 |
A Theoretical Procedure Based on Classical Electrostatics and Density Functional Theory for Screening Non-Square-Shaped Mixed-Valence Complexes for Logic Gates in Molecular Quantum-Dot Cellular Automata |
Ken Tokunaga, Fumiya Odate, Daiya Asami, Keishiro Tahara, Mitsunobu Sato |
Bull. Chem. Soc. Jpn. 94, 397 (2021). |
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論文等 |
Synthesis of 1,2,5‐Oxadiazinane Derivatives by Photochemical Cycloaddition of Nitrones with Diaminomethanes |
Kennosuke Itoh, Atsushi Takashino, Atsushi Ohtsuka, Mizuki Kobe, Shunsuke Sawamura, Ryo Kato, Shigeto Hirayama, Fumika Karaki, Takaaki Mizuguchi, Noriko Sato, Ken Tokunaga, Yasunori Toda, Hiroyuki Suga, Hitoshi Ishida, Hideaki Fujii |
ChemPhotoChem 4, 388 (2020). |
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論文等 |
溶媒和モーターを用いた大きく重い粒子の分子動力学シミュレーション |
徳永 健、佐相剛史、秋山 良 |
第34回分子シミュレーション討論会、2020/12/15、オンライン |
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論文等 |
A candidate secular variation model for IGRF-13 based on MHD dynamo simulation and 4DEnVar data assimilation |
Takuto Minami, Shin’ya Nakano, Vincent Lesur, Futoshi Takahashi, Masaki Matsushima, Hisayoshi Shimizu, Ryosuke Nakashima, Hinami Taniguchi, Hiroaki Toh |
Earth, Planets and Space, 72:136, doi:10.1186/s40623-020-01253-8, (2020) |
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論文等 |
Statistical property of the polarity reversals in numerical dynamo models with implications for the geomagnetic field reversals |
Futoshi Takahashi, Yuhji Yamamoto |
JpGU-AGU Joint Meeting 2020: Virtual, 7/12-16 |
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論文等 |
Anomalous is normal in planetary dynamos: A case of Mercury |
Futoshi Takahashi, Hisayoshi Shimizu, Hideo Tsunakawa |
JpGU-AGU Joint Meeting 2020: Virtual, 7/12-16 |
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論文等 |
Quantitative evaluation of the convection structure in the core with reference to a compositionally-driven lunar dynamo |
Fumi Hyodo, Futoshi Takahashi, Satoshi Kaneshima, Hisayoshi Shimizu, Hideo Tsunakawa |
JpGU-AGU Joint Meeting 2020: Virtual, 7/12-16 |
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論文等 |
An effect of the inner core on bottom-up type critical convective flows in a rotating spherical shell |
Hinami Taniguchi, Futoshi Takahashi, Shin-ichi Takehiro, Hisayoshi Shimizu |
JpGU-AGU Joint Meeting 2020: Virtual, 7/12-16 |
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論文等 |
Iterative ensemble variational methods and its application for the prediction of geomagnetic secular variation |
Shinya Nakano, Takuto Minami, Futoshi Takahashi, Masaki Matsushima, Hisayoshi Shimizu, Hiroaki Toh |
JpGU-AGU Joint Meeting 2020: Virtual, 7/12-16 |
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論文等 |
Contribution to IGRF-13 from Japan: A secular variation model using a numerical dynamo model and 4DEnVar data assimilation |
Takuto Minami, Shinya Nakano, Futoshi Takahashi, Masaki Matsushima, Ryosuke Nakashima, Hisayoshi Shimizu, Hinami Taniguchi, Hiroaki Toh |
JpGU-AGU Joint Meeting 2020: Virtual, 7/12-16 |
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論文等 |
Inferring geomagnetic secular variation using MHD/kinematic dynamo modeling with data assimilation |
Futoshi Takahashi, Shinya Nakano, Takuto Minami, Hinami Taniguchi, Ryosuke Nakashima, Masaki Matsushima, Hisayoshi Shimizu, Hiroaki Toh |
JpGU-AGU Joint Meeting 2020: Virtual, 7/12-16 |
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論文等 |
Control of Vent Geometry on the Fluid Dynamics of Volcanic Plumes: Insights From Numerical Simulations |
Y. J. Suzuki, A. Costa, and T. Koyaguchi |
Geophysical Research Letters, 47, e2020GL087038, 2020. https://doi.org/10.1029/2020GL087038 |
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論文等 |
Rossby Number Dependence of Venus/Titan-Type Superrotation and Its Related Intermittency |
Tsunoda, Y., Yamamoto, M., & Takahashi, M. |
Journal of Geophysical Research: Planets, 126, e2020JE006637 |
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論文等 |
Relationships between Immersion Freezing and Crystal Habit for Arctic Mixed-Phase Clouds?A Numerical Study |
HASHINO Tempei ; Gijs De Boer ; Hajime Okamoto ; Gregory J. Tripoli |
JOURNAL OF THE ATMOSPHERIC SCIENCES, American Meteorological Society, July 2020, pp. 2411-2438 |
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論文等 |
Excitation mechanism of ionospheric 6-day oscillation during the 2019 September sudden stratospheric warming event |
Miyoshi, Y. and Y. Yamazaki |
Journal of Geophysical Research (Space Physics), 2020, vol125, https://doi.org/10.1029/2020JA028283 |
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論文等 |
Whole atmosphere model simulations of ultra-fast Kelvin wave effects in the ionosphere and thermosphere |
Yamazaki, Y., Y. Miyoshi, C. Xiong, C. Stolle, G. Soares, and A. Yoshikawa |
Journal of Geophysical Research (Space Physics), 2020, Vol 125, https://doi.org/10.1029/2020JA027939 |
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論文等 |
Theoretical study of the linearity of uranyl molecule based on relativistic correlation method |
Ayaki Sunaga |
Topical meeting on Condensed-matter Chemistry on Actinides (Kumatori meeting), zoom 10/2/2021 |
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論文等 |
Theoretical study towards the detection of P, T violating interactions: analysis of enhancement factors and correction of QED effects |
Ayaki Sunaga |
5th Committee of circuit for the scientific technical revolution based on the precise measurement, zoom 17/11/2020 |
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論文等 |
Face-Centered-Cubic Yttrium Trihydride High-Pressure Phase Stabilized at Ambient Pressures by Mechanical Milling |
Riki Kataoka;Toshikatsu Kojima;Kohei Tada;Mitsunori Kitta;Nobuhiko Takeichi;Kouji Sakaki;Masashi Nozaki;Toru Kimura;Atsunori Kamegawa |
Materialia, vol.15 (2021) pp.100956 |
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論文等 |
Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme |
Kohei Tada;Shusuke Yamanaka;Takashi Kawakami;Yasutaka Kitagawa;Mitsutaka Okumura;Kizashi Yamaguchi;Shingo Tanaka |
Chemical Physics Letters, vol.765 (2021) pp.138291 |
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論文等 |
A Different Oxygen Desorption Durability of Lithium Titanium Oxides as Confirmed by Transmission Electron Energy-Loss Spectroscopy Analysis of Li4Ti5O12 and -Li2TiO3 Biphase Specimen |
Mitsunori Kitta; Kohei Tada |
ACS Applied Energy and Interface, accepted |
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論文等 |
Boosting the electrocatalytic activity of Pd/C by Cu alloying: Insight on Pd/Cu composition and reaction pathway |
Chiranjita Goswami;Himadri Saikia;Biraj Jyoti Borah;Manash Jyoti Kalita;Kohei Tada;Shingo Tanaka;Pankaj Bharali |
Journal of Colloid and Interface Science, vol.587 (2021) pp.446-456 |
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論文等 |
Difference in the electron energy loss spectra between the spinel-type Na3LiTi5O12 and Li4Ti5O12 clarified by density functional theory calculations |
Kohei Tada;Mitsunori Kitta;Shingo Tanaka |
Computational Materials Science, vol.188 (2021) pp.110240 |
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論文等 |
Electron Density-Based Estimation of Diradical Character: An Easy Scheme for DFT/Plane-wave Calculations |
Kohei Tada; Yasutaka Kitagawa; Takashi Kawakami; Mitsutaka Okumura; Shingo Tanaka |
Chemistry Letters, accepted |
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論文等 |
How does the Li-distribution in the 16d sites determine the stability of A(3)(Li,Ti-5)O-12(A = Li and Na)? |
Kohei Tada; Hiroyuki Ozaki; Tetsu Kiyobayashi; Mitsunori Kitta; Shingo Tanaka |
RSC ADVANCES, vol.10 (2020) pp.33509-33516 |
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論文等 |
Bimetallic Palladium Nickel Nanoparticles Anchored on Carbon as High-Performance Electrocatalysts for Oxygen Reduction and Formic Acid Oxidation Reactions |
Chiranjita Goswami;Himadri Saikia;Kohei Tada;Shingo Tanaka;Putla Sudarsanam;Suresh K. Bhargava;Pankaj Bharali |
ACS APPLIED ENERGY MATERIALS, vol.3 (2020) pp.9285-9295 |
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論文等 |
Effect of surface interactions on spin contamination errors of homogeneous spin dimers, chains, and films: model calculations of Au/MgO and Au/BaO systems |
Kohei Tada;Akihide Hayashi;Tomohiro Maruyama;Hiroaki Koga;Shusuke Yamanaka;Mitsutaka Okumura;Shingo Tanaka |
Molecular Physics, (2020) online published |
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論文等 |
Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin‐Projected DFT/Plane‐Wave Calculations |
Kohei Tada; Takashi Kawakami; Shingo Tanaka; Mitsutaka Okumura; Kizashi Yamaguchi |
Advanced Theory and Simulations, vol.3 (2020) pp.202000050 |
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論文等 |
Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O3 |
Y. Hinuma, T. Kamachi, N. Hamamoto, M. Takao, T. Toyao, K. Shimizu |
The Journal of Physical Chemistry C, 124, 10509-10522, (2020). |
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論文等 |
Frontier Molecular Orbital Based Analysis of Solid?Adsorbate Interactions over Group 13 Metal Oxide Surfaces |
C. Liu, Y. Li, M. Takao, T. Toyao, Z. Maeno, T. Kamachi, Y. Hinuma, I. Takigawa, K. Shimizu |
The Journal of Physical Chemistry C, 124, 15355-15365, (2020). |
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論文等 |
Changes in Surface Oxygen Vacancy Formation Energy at Metal/Oxide Perimeter Sites: A Systematic Study on Metal Nanoparticles Deposited on an In2O3(111) Support |
Y. Hinuma, T. Toyao, N. Hamamoto, M. Takao, K. Shimizu, T. Kamachi |
The Journal of Physical Chemistry C, 124, 27621-27630, (2020). |
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論文等 |
Effect of Oxygen Vacancies on Adsorption of Small Molecules on Anatase and Rutile TiO2 Surfaces: A Frontier Orbital Approach |
N. Hamamoto, T. Tatsumi, M. Takao, T. Toyao, Y. Hinuma, Shimizu, T. Kamachi |
The Journal of Physical Chemistry C, 125, 3827-3844, (2021). |
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論文等 |
Vibrational spectroscopic and computational studies on formamide solutions of alkali metal ions |
Kazuhiko Ohashi and Nobutaka Hikiishi |
J. Solution Chem. 49, 1442?1457 (2020). |
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論文等 |
Infrared spectroscopic and computational studies of Co(ClO4)2 dissolved in N,N-dimethylformamide (DMF). Vibrations of DMF influenced by Co2+ or ClO4- or both |
Kazuhiko Ohashi and Hayato Takeshita |
Spectrochim. Acta A 248, 119289 (2021). |