2021 - Present
Shinshu University, Interdisciplinary Cluster for Cutting Edge Research Research Initiative for Supra-Materials, Assistant Professor

2021 - 2021
University of Tsukuba, Graduate School of Pure and Applied Sciences, Postdoctoral researcher

2019 - 2021
Research Fellow, JSPS

2018 - 2021, The University of Tokyo, The Graduate School of Engineering, Department of Mechanical Engineering

2012 - 2014, The University of Tokyo, The Graduate School of Engineering, Department of Mechanical Engineering

2012, The University of Tokyo, The Faculty of Engineering, Department of Mechanical Engineering

A Comprehensive Computer-Aided Review of Trends in Heterogeneous Catalysis and Its Theoretical Modelling for Engineering Catalytic Activity
Gerardo Valadez Huerta; Kaoru Hisama; Michihisa Koyama
Journal of Chemical Engineering of Japan, 57(1), Dec. 2024, Refereed, Invited

Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes
Kaoru Hisama; Ksenia V. Bets; Nitant Gupta; Ryo Yoshikawa; Yongjia Zheng; Shuhui Wang; Ming Liu; Rong Xiang; Keigo Otsuka; Shohei Chiashi; Boris I. Yakobson; Shigeo Maruyama
ACS Nano, Oct. 2024, Refereed
Lead, Corresponding

Theoretical Catalyst Screening of Multielement Alloy Catalysts for Ammonia Synthesis Using Machine Learning Potential and Generative Artificial Intelligence
Kaoru Hisama; Atsushi Ishikawa; Susan Menez Aspera; Michihisa Koyama
The Journal of Physical Chemistry C, Oct. 2024, Refereed
Lead, Corresponding

Cation-Doped Nanocarbons for Enhanced Perfluoroalkyl Substance Removal: Exotic Bottom-Up Solution Plasma Synthesis and Characterization
Mongkol Tipplook; Kaoru Hisama; Michihisa Koyama; Kazunori Fujisawa; Fumitaka Hayashi; Tomohito Sudare; Katsuya Teshima
ACS Applied Materials & Interfaces, Sep. 2024, Refereed

Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential
Kaoru Hisama; Gerardo Valadez Huerta; Michihisa Koyama
Journal of Computational Chemistry, Aug. 2024, Refereed
Lead, Corresponding

Machine Learning in Catalysis: Analysis and Prediction of CO Adsorption on Multi-elemental Nanoparticle using Metal Coordination-based Regression Model
Susan Menez ASPERA; Gerardo Valadez HUERTA; Yusuke NANBA; Kaoru HISAMA; Michihisa KOYAMA
Journal of Computer Chemistry, Japan, 23(1), 19-23, 2024, Refereed

Machine Learning-Based Approaches in Nanoparticle Catalysis
Gerardo Valadez Huerta; Kaoru Hisama; Yusuke Nanba; Michihisa Koyama
Comprehensive Computational Chemistry, 594-619, 2024

Molecular dynamics of electric-field driven ionic systems using a universal neural-network potential
Kaoru Hisama; Gerardo Valadez Huerta; Michihisa Koyama
Computational Materials Science, 218, 111955-111955, Feb. 2023, Refereed
Lead, Corresponding

CO Adsorption on Ternary Nanoalloys by Universal Neural Network Potential
Ayako TAMURA; Gerardo VALADEZ HUERTA; Yusuke NANBA; Kaoru HISAMA; Michihisa KOYAMA
Journal of Computer Chemistry, Japan, 21(4), 129-133, 2022

Continuous Fermi level tuning of Nb-doped WSe₂ under an external electric field
Kaoru Hisama; Yanlin Gao; Mina Maruyama; Ryo Kitaura; Susumu Okada
Japanese Journal of Applied Physics, 61(1), 015002-015002, Dec. 2021
Lead

One-dimensional van der Waals heterostructures: Growth mechanism and handedness correlation revealed by nondestructive TEM
Yongjia Zheng; Akihito Kumamoto; Kaoru Hisama; Keigo Otsuka; Grace Wickerson; Yuta Sato; Ming Liu; Taiki Inoue; Shohei Chiashi; Dai-Ming Tang; Qiang Zhang; Anton Anisimov; Esko I. Kauppinen; Yan Li; Kazu Suenaga; Yuichi Ikuhara; Shigeo Maruyama; Rong Xiang
Proceedings of the National Academy of Sciences, 118(37), Sep. 2021

Indirect-to-direct band gap crossover of single walled MoS₂ nanotubes
Kaoru Hisama; Mina Maruyama; Shohei Chiashi; Shigeo Maruyama; Susumu Okada
Japanese Journal of Applied Physics, 60(6), 065002-065002, May 2021
Lead

Photoluminescence from Single-Walled MoS₂ Nanotubes Coaxially Grown on Boron Nitride Nanotubes
Ming Liu; Kaoru Hisama; Yongjia Zheng; Mina Maruyama; Seungju Seo; Anton Anisimov; Taiki Inoue; Esko I. Kauppinen; Susumu Okada; Shohei Chiashi; Rong Xiang; Shigeo Maruyama
ACS Nano, 15(5), 8418-8426, Apr. 2021

One-dimensional van der Waals heterostructures
Rong Xiang; Taiki Inoue; Yongjia Zheng; Akihito Kumamoto; Yang Qian; Yuta Sato; Ming Liu; Daiming Tang; Devashish Gokhale; Jia Guo; Kaoru Hisama; Satoshi Yotsumoto; Tatsuro Ogamoto; Hayato Arai; Yu Kobayashi; Hao Zhang; Bo Hou; Anton Anisimov; Mina Maruyama; Yasumitsu Miyata; Susumu Okada; Shohei Chiashi; Yan Li; Jing Kong; Esko I. Kauppinen; Yuichi Ikuhara; Kazu Suenaga; Shigeo Maruyama
Science, 367(6477), 537-542, Jan. 2020

Energetics and electronic structures of single walled carbon nanotubes encapsulated in boron nitride nanotubes
Kaoru Hisama; Shohei Chiashi; Shigeo Maruyama; Susumu Okada
Applied Physics Express, 13(1), 015004-015004, Dec. 2019
Lead

Molecular Dynamics of Chirality Definable Growth of Single-Walled Carbon Nanotubes
Ryo Yoshikawa; Kaoru Hisama; Hiroyuki Ukai; Yukai Takagi; Taiki Inoue; Shohei Chiashi; Shigeo Maruyama
ACS Nano, 13(6), 6506-6512, May 2019

Growth Analysis of Single-Walled Carbon Nanotubes Based on Interatomic Potentials by Molecular Dynamics Simulation
Kaoru Hisama; Ryo Yoshikawa; Teppei Matsuo; Takuya Noguchi; Tomoya Kawasuzuki; Shohei Chiashi; Shigeo Maruyama
The Journal of Physical Chemistry C, 122(17), 9648-9653, Apr. 2018
Lead

機械学習と汎用ニューラルネットワークポテンシャルを活用した触媒モデリングの最先端：計算材料科学の超高速化が拓く新たな材料探索と物性予測
古山通久; 久間馨
実験の自動化・自律化によるR&Dの効率化と運用方法 －AI、ロボット技術、ChatGPT、MI、ベイズ最適化、秘密計算など－, Dec. 2023, Invited

Predicting the Stability of Multinary Nanoalloys in the Data-Driven Era
Predicting the; Stability of Multinary Nanoalloys in the; Data-Driven Era
月刊ファインケミカル, Jan. 2022
Lead

触媒学会

日本化学会

電気化学会

日本コンピュータ化学会

応用物理学会

フラーレン・ナノチューブ・グラフェン学会

Elucidation of the catalysis for electrolysis by extending the functionality of machine learning interatomic potential
Grants-in-Aid for Scientific Research, Japan Society for the Promotion of Science, Grant-in-Aid for Early-Career Scientists
Shinshu University
Apr. 2024 - Mar. 2026

ハイブリッドナノチューブの電子デバイス応用に向けた分子シミュレーション
科学研究費助成事業, 日本学術振興会, 特別研究員奨励費
東京大学
25 Apr. 2019 - 31 Mar. 2021