Randy Jalem's Personal Hompage

Research interests

  • computer-aided design of lithium/sodium ion battery materials
  • machine learning and informatics for accelerated materials screening, evaluation, exploration, and material property forecasting
  • defect chemistry evaluation of battery materials by DFT
  • new materials search by crystal structure prediction based on evolutionary algorithms
  • phase stability and phase transition studies of battery cathodes using cluster expansion and Monte Carlo simulations
  • molecular dynamics simulations by ab initio and force field methods. 

Publications, prints, etc.:

47. Bo Gao, Randy Jalem, Hong-Kang Tian, Yoshitaka Tateyama, Revealing Atomic-Scale Ionic Stability and Transport around Grain Boundaries of Garnet Li7La3Zr2O12 Solid Electrolyte, Adv. Energy Mater. 2021, Accepted.(link)

46. Randy Jalem, Bo Gao, Hong-Kang Tian, and Yoshitaka Tateyama, Theoretical study on stability and ion transport property with halide doping of Na3SbS4 electrolyte for all-solid-state batteries, J. Mater. Chem. A 2021, Accepted.(link)

45. Shogo Wakazaki, Qiumin Liu, Randy Jalem, Takumi Nishikubo, Yuki Sakai, Naoki Matsui, Guowei Zhao, Kota Suzuki, Kei Shigematsu, Takafumi Yamamoto, Ryoji Kanno, Hena Das, Yoshitaka Tateyama, and Masaki Azuma, High-Pressure Synthesis and Lithium-Ion Conduction of Li4OBr2 Derivatives with a Layered Inverse-Perovskite Structure, Chem. Mater. 2021, Accepted.(link)

44. Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, and Masanobu Nakayama, First-principles DFT study on inverse Ruddlesden-Popper tetragonal compounds as solid electrolytes for all-solid-state Li+-ion batteries, Chem. Mater. 2021, 33, 15, 5859–5871.(link)

43. Hong-Kang Tian, Randy Jalem, Masaki Matsui, Toshihiko Mandai, Hidetoshi Somekawa and Yoshitaka Tateyama, Tuning the performance of a Mg negative electrode through grain boundaries and alloying toward the realization of Mg batteries, J. Mater. Chem. A 2021, Accepted.(link)

42. Marcela Calpa, Nataly Carolina Rosero-Navarro, Akira Miura, Randy Jalem, Yoshitaka Tateyama, Kiyoharu Tadanaga, Chemical stability of Li4PS4I solid electrolyte against hydrolysis, Appl. Mater. Today 2021, 22, 100918.(link)

41. Hong-Kang Tian, Randy Jalem, Bo Gao, Yuta Yamamoto, Shunsuke Muto, Miyuki Sakakura, Yasutoshi Iriyama, and Yoshitaka Tateyama, Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model, ACS Appl. Mater. Interfaces 2020, 12, 54752–54762.(link)

40. Bo Gao, Randy Jalem, and Yoshitaka Tateyama, First-Principles Study of Microscopic Electrochemistry at the LiCoO2 Cathode/LiNbO3 Coating/β-Li3PS4 Solid Electrolyte Interfaces in an All-Solid-State Battery, ACS Appl. Mater. Interfaces 2021, 13, 10, 11765–11773.(link)

39. F. A. Vásquez, N. C. Rosero-Navarro, A. Miura, R. Jalem, Y. Goto, M. Nagao, Y. Tateyama, K. Tadanaga, and J. A. Calderón, Kinetic Control of the Li0.9Mn1.6Ni0.4O4 Spinel Structure with Enhanced Electrochemical Performance, ACS Appl. Mater. Interfaces 2021, 13, 14056-14067.(link)

38. Randy Jalem, Akitoshi Hayashi, Fumika Tsuji, Atsushi Sakuda, and Yoshitaka Tateyama, First-Principles Calculation Study of Na+ Superionic Conduction Mechanism in W- and Mo-Doped Na3SbS4 Solid Electrolytes, Chem. Mater. 2020, 32, 19, 8373–8381. (link)

37. Nataly Carolina Rosero-Navarro, Ryunosuke Kajiura, Randy Jalem, Yoshitaka Tateyama, Akira Miura, and Kiyoharu Tadanaga, Significant reduction in the interfacial resistance of garnet-type solid electrolyte and lithium metal by thick amorphous lithium silicate layer,  ACS Appl. Energy Mater. 2020, 3, 6, 5533-5541. (link)

36. Bo Gao, Randy Jalem, and Yoshitaka Tateyama, Surface-Dependent Stability of the Interface between Garnet Li7La3Zr2O12 and the Li Metal in the All-Solid-State Battery from First-Principles Calculations, ACS Appl. Mater. Interfaces 2020, 12, 14, 16350-16358. (link)

35. Bo Gao, Randy Jalem, Yanming Ma, Yoshitaka Tateyama, Li+ Transport Mechanism at the Heterogeneous Cathode/Solid Electrolyte Interface in an All-Solid-State Battery via the First-Principles Structure Prediction Scheme, Chemistry of Material 2019, 32, 1, 85-96. (link)

34. Yoshitaka Tateyama, Bo Gao, Randy Jalem, Jun Haruyama, Theoretical picture of the positive electrode–solid electrolyte interface in all-solid-state battery from electrochemistry and semiconductor physics viewpoints, Current Opinion in Electrochemistry 2019, 17, 149-157. (link)

33. Masanobu Nakayama, Kenta Kanamori, Koki Nakano, Randy Jalem, Ichiro Takeuchi, Hisatsugu Yamasaki, Data-driven Materials Exploration for Li-ion Conductive Ceramics by Exhaustive and Informatics-aided Computations, Chem. Record 2018, 18, 1-9. (link)

32. Randy Jalem, Combining DFT Calculations and Bayesian Optimization for the Efficient Search of Fast Ion Conducting Materials for All-Solid-State Battery Applications (DFT計算とベイズ最適化を組み合わせた全個体電池用高速イオン伝導体材料の効率的探索), Japan Engineering & Technology Intelligence (JETI) 2018, 66, 33-37.

31. Hiromasa Shiiba, Nobuyuki Zettsu, Miho Yamashita, Hitoshi Onodera, Randy Jalem, Masanobu Nakayama, Katsuya Teshima, Molecular Dynamics Studies on the Lithium Ion Conduction Behaviors Depending on Tilted Grain Boundaries with Various Symmetries in Garnet-Type Li7La3Zr2O12, J. Phys. Chem. C 2018, 122, 21755-21762. (link)

30. Research work featured in Nikkei Business Publication (日経エレクトロニクス 2018年10月号).

29. Research work featured in Nikkan Shimbun (日刊工業新聞, 2018.06.04, https://newswitch.jp/p/13371). (link)

28. Randy Jalem, Kenta Kanamori, Ichiro Takeuchi, Masanobu Nakayama, Hisatsugu Yamasaki, Toshiya Saito, Bayesian-Driven First-Principles Calculations for Accelerating Exploration of Fast Ion Conductors for Rechargeable Battery Application, Sci. Rep. 2018, 8, 5845. (link) 

27. Press Release: “Efficient Identification of Optimum All-Solid-State Battery Materials Using Data Science”, National Institute for Materials Science, 2018.04.19.

26.  Randy Jalem, Masanobu Nakayama, Yusuke Noda, Tam Le, Ichiro Takeuchi, Yoshitaka Tateyama, Hisatsugu Yamasaki, A General Representation Scheme for Crystalline Solids based on Voronoi-Tessellation Real Feature Values and Atomic Property Data, Sci. Tech. Adv. Mater. 2018, 19, 231-242. (link)

25.   Randy Jalem, Yasuyuki Morishita, Takashi Okajima, Hayami Takeda, Yusei Kondo, Masanobu Nakayama, Toshihiro Kasuga, Experimental and First-Principles DFT Study on the Electrochemical Reactivity of Garnet-Type Solid Electrolytes with Carbon, J. Mater. Chem. A, 2016, 4, 14371-14379. (link)

24.   Randy Jalem, Ryosuke Natsume, Masanobu Nakayama, Toshihiro Kasuga, First-Principles Investigation of the Na+ Ion Transport Property in Oxyfluorinated Titanium (IV) Phosphate Na3Ti2P2O10F, J. Phys. Chem. C 2016, 120, 1438-1445. (link)

23.   Masanobu Nakayamaa, Shohei Yamadaa, Randy Jalem, Toshihiro Kasuga, Density Functional Studies of Olivine-type LiFePO4 and NaFePO4 as Positive Electrode Materials for Rechargeable Lithium and Sodium Ion Batteries, Solid State Ionics 2016, 286, 40-44. (link)

22.   Masanobu Nakayama, Mayumi Kimura, Randy Jalem, Toshihiro Kasuga, Efficient Automatic Screening for Li Ion Conductive Inorganic Oxides with Bond Valence Pathway Models and Percolation Algorithm, Japanese Journal of Applied Physics, 2016, 55, 01AH05. (link)

21.   (BOOK CHAPTER) Randy Jalem, Masanobu Nakayama, Introduction to Rational Molecular Modeling Approaches, (by Pascal Granger, Vasile I. Parvulescu, Serge Kaliaguine, Wilfrid Prellier) Perovskites and Related Mixed Oxides: Concepts and Applications, John Wiley & Sons, 2015. (link)

20.    Masanobu Nakayama, Randy Jalem, Mayumi Kimura, Toshihiro Kasuga, Search for Storage Battery Materials by Atomistic Simulation (材料シミュレーションによる蓄電池材料の探索), Journal of the Surface Science Society of Japan, 36, 2015, 527-532.

19.   Randy Jalem, Masanobu Nakayama, William Manalastas Jr., John A. Kilner, Robin W. Grimes, Toshihiro Kasuga, Kiyoshi Kanamura, Insights into the Lithium-Ion Conduction Mechanism of Garnet-Type Cubic Li5La3Ta2O12 by ab-Initio Calculations, The Journal of Physical Chemistry C 2015, 119, 20783-20791. (link)

18.   Randy Jalem , Mayumi Kimura , Masanobu Nakayama , Toshihiro Kasuga, Informatics-aided DFT Study on the Li ion Transport of Tavorite-type LiMTO4F (M3+-T5+, M2+-T6+), Journal of Chemical Information Modeling, 2015, 55, 1158-1168. (link)

17.   Randy Jalem, M.J.D. Rushton, William Manalastas Jr., Masanobu Nakayama, Toshihiro Kasuga, John A. Kilner, Robin W. Grimes, Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes, Chemistry of Materials, 2015, 27, 2821-2831. (link)

16.   Masanobu Nakayama, Randy Jalem, Toshihiro Kasuga, A Computational View on Sodium Ion Battery (Review Paper, in Japanese), Electrochemistry 2015, 83, 3, 176–181.

15.   Masanobu Nakayama, Hiroyuki Taki, Tomoaki Nakamura, Satoshi Tokuda, Randy Jalem, Toshihiro Kasuga, Combined Computational and Experimental Study of Li Exchange Reaction at the Surface of Spinel LiMn2O4 as a Rechargeable Li-Ion Battery Cathode, Journal of Physical Chemistry C 2014, 118, 27245-27251. (link)

14.    Randy Jalem, Masanobu Nakayama, Toshihiro Kasuga, Alkali Ion Transport in Tavorite-Type ABTO4X (A: Li, Na; B-T: Al-P, Mg-S; X: F), Electrochemistry 2014, 82, 10, 851-854. (link)

13.    Randy Jalem, Masanobu Nakayama, Toshihiro Kasuga, An Efficient Rule-Based Screening Approach for Discovering Fast Lithium Ion Conductors Using Density Functional Theory and Artificial Neural, Journal of Materials Chemistry A 2014, 2, 3, 720-734. (link)

12.    Masanobu Nakayama, Randy Jalem, Toshihiro Kasuga, Electronic Structure of Spinel-type LiNi1/2Ge3/2O4 and LiNi1/2Mn3/2O4 as Positive Electrodes for Rechargeable Li Ion Batteries Studied by First-Principles Density Functional Theory, Solid State Ionics 2014, 262, 74-76. (link)

11.    Randy Jalem, Masanobu Nakayama, Toshihiro Kasuga, Lithium Ion Conduction in Tavorite-Type LiMXO4F (M-X: Al-P, Mg-S) Candidate Solid Electrolyte Materials, Solid State Ionics 2014, 262, 589-592. (link)

10.    Randy Jalem, Yoshihiro Yamamoto, Hiromasa Shiiba, Masanobu Nakayama, Hirokazu Munakata, Toshihiro Kasuga, and Kiyoshi Kanamura. Concerted Migration Mechanism in the Li Ion Dynamics of Garnet-Type Li7La3Zr2O12. Chemistry of Materials 2013, 25, 3, 425-430. (link)

9.    Randy Jalem, Takahiro Aoyama, Masanobu Nakayama, and Masayuki Nogami. Multivariate Method-Assisted Ab Initio Study of Olivine-Type LiMXO4 (Main Group M2+–X5+ and M3+–X4+) Compositions as Potential Solid Electrolytes. Chemistry of Materials 2012, 24, 7, 1357-1364. (link)

8.    Randy Jalem, Yuhei Mochiduki, Kunihiro Nobuhara, Masanobu Nakayama, and Masayuki Nogami. Global minimum structure search in LixCoO2 composition using a hybrid evolutionary algorithm. Physical Chemistry Chemical Physics 2012, 14, 37, 13095-13100. (link)

7.    Nguyen Viet Long, Michitaka Ohtaki, Tong Duy Hien, Jalem Randy, and Masayuki Nogami. A comparative study of Pt and Pt–Pd core–shell nanocatalysts. Electrochimica Acta 2011, 56, 25, 9133-9143. (link)

6.    Nguyen Viet Long, Michitaka Ohtaki, Tong Duy Hien, Randy Jalem, and Masayuki Nogami. Synthesis and characterization of polyhedral and quasi-sphere non-polyhedral Pt nanoparticles: effects of their various surface morphologies and sizes on electrocatalytic activity for fuel cell applications. Journal of Nanoparticle Research 2011, 13, 10, 5177-5191. (link)

5.  Randy Jalem, Ryosuke Koike, Yong Yang, Masanobu Nakayama, and Masayuki Nogami. Electrochemical Characterization of a Porous Pt Nanoparticle "Nanocube-Mosaic" and Their Electrocatalytic Properties. Nano Research 2011, 4, 746-758. (link)

4.  Nguyen Viet Long, Michitaka Ohtaki, Masaya Uchida, Randy Jalem, Hirohito Hirata, Nguyen Duc Chien, and Masayuki Nogami. Synthesis and characterization of polyhedral Pt nanoparticles: Their catalytic property, surface attachments, self-aggregation and assembly. Journal of Colloid and Interface Science 2011, 359, 2, 339-350. (link)

3.  K. Tanaka, G. Lakshminarayana, Randy Jalem, and Masayuki Nogami. Preparation and characterization of proton conducting phosphosilicate glass membranes with different catalyst layers for low-temperature H2/O2 fuel cells. Journal of Alloys and Compounds 2010, 506, 2, 902-912. (link)

2.  Nguyen Viet Long, Nguyen Duc Chien, Masaya Uchida, Takashi Matsubara,Jalem Randy and Nogami Masayuki. Directed and random self-assembly of Pt-Au Nanoparticles. Materials Chemistry and Physics 2010, 124, 2-3, 1193-1197. (link)

1.  Masayuki Nogami, Ryosuke Koike, Randy Jalem, Go Kawamura, Yong Yang and Yukichi Sasaki. Synthesis of Porous Single-Crystalline Platinum Nanocubes Composed of Nanoparticles. The Journal of Physical Chemistry Letters 2010, 1, 2, 568-571. (link)