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ホーム > グループから探す > エネルギー・環境材料研究センター > 先進蓄電池研究開発拠点 > 計算科学チーム

エネルギー・環境材料研究センター 先進蓄電池研究開発拠点 計算科学チーム

[論文] [書籍] [会議録] [口頭発表] [その他の文献]

論文

2026
  1. Yushi Fujita, Yuta Ito, Tomonari Takeuchi, Randy Jalem, Naoaki Kuwata, Kazunori Takada, Toyoki Okumura. Effects of Sr 2+ Doping on Phase Stability and Lithium-Ion Conductivity in Pyrochlore-type Oxyfluoride Solid Electrolytes. Inorganic Chemistry. 65 [27] 15905-15913. 2026. Open Access
  2. Sudeshna Madhual, Kazunori Takada, Randy Jalem. Microscopic Insights into the High-Temperature Interfacial Kinetics of Li 1+ x Al x Ti 2− x (PO 4 ) 3 (LATP) Solid Electrolytes: A ReaxFF-MD Study. ACS Applied Energy Materials. 8279-8292. 2026. Open Access
  3. Marcela Calpa, Randy Jalem, Taiga Ozawa, Minako Nishioka, Anna Myojin, Gen Hasegawa, Naoaki Kuwata, Shoichi Matsuda, Kei Kubota, Kazunori Takada. Modulating Redox Pathways in Manganese-Based Disordered Rocksalt Cathodes via Molybdenum Incorporation. Chemistry of Materials. 38 [11] 5579-5587. 2026. Open Access
  4. Halimah Harfah, Yoshitaka Tateyama, Kazunori Takada, Randy Jalem. Lithium superionic behavior and defect robustness in LiNbOCl 4 : a first-principles molecular dynamics study. Journal of Materials Chemistry A. 14 [27] 17385-17401. 2026. Open Access
2025
  1. Naoaki Kuwata, Gen Hasegawa, Sihao Xing, Kenjiro Hashi, Yoshitaka Matsushita, Randy Jalem, Kazunori Takada, Hitoshi Onodera, Shuhei Yoshida. Fast lithium-ion diffusion in pyrochlore-type oxyfluoride Li1.25La0.58Nb2O6F. Solid State Ionics. 428 116924-116924-8. 2025. Open Access
  2. Feye-Feng Lu, Huu Duc Luong, Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama, Hong-Kang Tian. Dual influence of protonation on Li-ion transport in garnet solid electrolytes: A first-principles study. Journal of Power Sources. 628 235906-235906-10. 2025. Open Access
  3. Nataly Carolina Rosero-Navarro, Haruna Watanabe, Randy Jalem, Maycol Mena, Xinhao Yang, Shota Sugio, Hiroaki Ito, Yoshitaka Tateyama, Akira Miura, Kiyoharu Tadanaga. Microstructure-controlled Li ion conductive oxide–based ceramic solid electrolytes supporting high current densities. Electrochimica Acta. 528 146233-146233-8. 2025. Open Access
  4. Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Tetsuya Yamada, Katsuya Teshima. First‐Principles Study on the Interfacial Cathode‐Contact Stability and Li Diffusivity of N‐Doped Li 6 Zr 2 O 7 for All‐Solid‐State Li‐Ion Batteries. Small Methods. 9 [11] e01289-1-e01289-11. 2025. Open Access
  5. Bo Gao, Randy Jalem, Yoshitaka Tateyama. Ion diffusion driven by dynamic lattice deformations in perovskite solid electrolytes. Journal of Materials Chemistry A. 13 [36] 30370-30381. 2025. Open Access
2024
  1. Randy Jalem, Kazunori Takada, Hitoshi Onodera, Shuhei Yoshida. Crystal structure, stability and Li superionic conductivity of pyrochlore-type solid electrolyte Li2−xLa(1+x)/3Nb2O6F: a first-principles calculation study. Journal of Materials Chemistry A. 12 [47] 33099-33113. 2024. Open Access
  2. Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama. Computational discovery of stable Na-ion sulfide solid electrolytes with high conductivity at room temperature. Journal of Materials Chemistry A. 12 [32] 20879-20886. 2024. Open Access
2023
  1. Randy Jalem, Manas Likhit Holekevi Chandrappa, Yoshitaka Tateyama. Lithium dynamics at grain boundaries of β-Li3PS4 solid electrolyte. Energy Advances. 2 [12] 2029-2041. 2023.
  2. 周 文冲, 徐 陳超, 高 博, Masanobu Nakayama, 館山 佳尚. Glyme Solvent Decomposition on Spinel Cathode Surface in Magnesium Battery. ACS Energy Letters. 8 [10] 4113-4118. 2023.
  3. Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Seong-Hoon Jang. Multiobjective Solid Electrolyte Design of Tetragonal and Cubic Inverse-Perovskites for All-Solid-State Lithium-Ion Batteries by High-Throughput Density Functional Theory Calculations and AI-Driven Methods. The Journal of Physical Chemistry C. 127 [35] 17307-17323. 2023. Open Access
  4. Masahito Ikeda, Randy Jalem, Gen Hasegawa, Naoaki Kuwata, Yoshitaka Tateyama. Theoretical Prediction and High-Pressure Synthesis of New LISICON-Type Solid-State Electrolyte Li2.75[B0.625P0.125S0.25]O3.375. The Journal of Physical Chemistry C. 127 [29] 14117-14124. 2023.
  5. Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama. EwaldSolidSolution: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions. The Journal of Physical Chemistry A. 127 [27] 5734-5744. 2023.
  6. Huu Duc Luong, Chenchao Xu, Randy Jalem, Yoshitaka Tateyama. Evaluation of battery positive-electrode performance with simultaneous ab-initio calculations of both electronic and ionic conductivities. Journal of Power Sources. 569 232969. 2023.
  7. F.A. Vásquez, R. Jalem, Y. Tateyama. Microwave assisted preparation of LiFePO4/C coated LiMn1.6Ni0.4O4 for Li-ion batteries with superior electrochemical properties. Applied Materials Today. 30 101697. 2023.

書籍

会議録

口頭発表

2026
  1. JALEM, Randy. Thermodynamic and ion transport properties at bulk and interfaces of Li ionic conductors in all-solid-state batteries by first-principles calculations and machine learning potentials. 2026 International Conference on Resilience and Intelligence for Sustainable Energy (2026 RiSER Conference). 2026. 招待講演
2025
  1. JALEM, Randy. Computational Design of Solid Electrolytes and Their Atomistic Insights for Advancing All-Solid-State Batteries. The 2025 International Conference on Green Electrochemical Technologies & 2025 Annual Meeting of Electrochemical Society of Taiwan. 2025. 招待講演
  2. JALEM, Randy. Exploration of Anti-Perovskite-Type Solid Electrolytes by Combined High-Throughput DFT Calculations and Multi-Objective Bayesian Optimization Scheme. The 26th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-26). 2025.
  3. JALEM, Randy. Na Diffusivity and Phonon Properties in Cation- and Halide-Substituted Na3SbS4 Solid Electrolytes by First-Principles Molecular Dynamics Simulations. 12th International Conference on Materials for Advanced Technologies (ICMAT). 2025.
2024
  1. JALEM, Randy, CHANDRAPPA Manas Likhit Holekevi, QI Ji, TATEYAMA, Yoshitaka, ONG Shyue Ping. Li dynamics study at grain boundaries of β-Li3PS4 solid electrolyte by nanoscale molecular dynamics simulations. The 65th Battery Symposium in Japan. 2024.
  2. JALEM, Randy, TAKADA, Kazunori, ONODERA Hitoshi, YOSHIDA Shuhei. Li+ ion transport in pyrochlore-type Li2-xLa(1+x)/3Nb2O6F solid electrolytes by first-principles calculations. The 65th Battery Symposium in Japan (第65回電池討論会). 2024. Open Access
  3. JALEM, Randy. Computational Design of Inverse-Perovskite-Type Solid Electrolytes by High-Throughput First-Principles Calculations and Multi-Objective Bayesian Optimization. The 15th edition of the International Conference on Advanced Lithium Batteries for Automotive Applications (ABAA-15). 2024.
2023
  1. JALEM, Randy. Theoretical study on the stability and synthesis of anion-substituted antiperovskite electrolytes. The 64th Battery Symposium in Japan. 2023.
  2. JALEM, Randy. Computational design of solid electrolytes for all-solid-state batteries by high-throughput first-principles calculations and machine learning techniques. 第49回固体イオニクス討論会. 2023. 招待講演
  3. JALEM, Randy. My Education, Career and Life in Japan as a Computational Battery Researcher. 13th CSJ Chemistry Festa. 2023. 招待講演
  4. ルオン フー ドック, 徐 陳超, JALEM, Randy, TATEYAMA, Yoshitaka. Evaluation of Battery Positive-electrode Performance with Ab-inito Simultaneous Calculations of the Electronic and Ionic Conductivities. IUMRS-ICAM & ICMAT 2023. 2023.
  5. JALEM, Randy, TATEYAMA, Yoshitaka, TAKADA, Kazunori, NAKAYAMA Masanobu. Designing Novel Antiperovskite-type Solid Electrolytes for All-solid-state Batteries by High-throughput DFT and Machine Learning. IUMRS-International Conference on Advanced Materials & 11th International Conference on Materials for Advanced Technologies. 2023.
  6. 館山 佳尚, 高 博, ハレム ランディ. 酸化物固体電解質粒界における界面イオン伝導に関する第一原理MD解析. 日本化学会第103春季年会へ移設シンポジウム　全固体電池のプロセスサイエンス 第2回シンポジウム. 2023. 招待講演

その他の文献