387 citations · 524 across the 11 of their papers we have counts for
11 papers
MLIP Detective: Active Failure Mode Discovery Beyond Benchmark Scores for Machine-Learning Interatomic Potentials
Ryuhei Okuno, Nontawat Charoenphakdee, Kaoru Hisama +1
Universal machine-learning interatomic potentials (u-MLIPs) aim to generalize across diverse configurations. Benchmarks enable reproducible evaluation but may not expose failures o…
Structures of iron and cobalt bimetallic clusters for optimized chemical vapor deposition growth of single-walled carbon nanotubes
Qingmei Hu, Daniel Hedman, Ya Feng +17
We investigate iron-cobalt (Fe-Co) alloys as a representative high-performance catalyst system for SWCNT growth in a systematic manner by combining chemical vapor deposition (CVD)…
Symmetry-aware Conditional Generation of Crystal Structures Using Diffusion Models
Takanori Ishii, Kaoru Hisama, Kohei Shinohara
The application of generative models in crystal structure prediction (CSP) has gained significant attention. Conditional generation--particularly the generation of crystal structur…
Analysis of Fe and Co binary catalysts in chemical vapor deposition growth of single-walled carbon nanotubes
Qingmei Hu, Ya Feng, Wanyu Dai +17
Metal catalysts play a pivotal role in the growth of single-walled carbon nanotubes (SWCNTs), with binary metallic catalysts emerging as an efficient SWCNT synthesis strategy. Amon…
Machine-Learned Bond-Order Potential for Exploring the Configuration Space of Carbon
Ikuma Kohata, Kaoru Hisama, Keigo Otsuka +1
Construction of transferable machine-learning interatomic potentials with a minimal number of parameters is important for their general applicability. Here, we present a machine-le…
Edge Dynamics in Iron-Cluster Catalyzed Growth of Single-Walled Carbon Nanotubes Revealed by Molecular Dynamics Simulations based on a Neural Network Potential
Ikuma Kohata, Ryo Yoshikawa, Kaoru Hisama +3
Given the high potential for applications utilizing the unique properties of single-walled carbon nanotubes (SWCNTs), there is considerable enthusiasm for addressing the challenges…
Cyber Catalysis: N Dissociation over Ruthenium Catalyst with Strong Metal-Support Interaction
Gerardo Valadez Huerta, Kaoru Hisama, Katsutoshi Sato +2
Catalysis informatics is constantly developing, and significant advances in data mining, molecular simulation, and automation for computational design and high-throughput experimen…
One-dimensional van der Waals Heterostructures: Growth Mechanism and Handedness Correlation Revealed by Non-destructive TEM
Yongjia Zheng, Akihito Kumamoto, Kaoru Hisama +15
In this work, we perform a follow-up and comprehensive study on the structural details and formation mechanism of chemical vapor deposition (CVD) synthesized one-dimensional (1D) v…
Photoluminescence from Single-Walled MoS Nanotubes Coaxially Grown on Boron Nitride Nanotubes
Ming Liu, Kaoru Hisama, Yongjia Zheng +9
Single- and multi-walled molybdenum disulfide (MoS) nanotubes have been coaxially grown on small diameter boron nitride nanotubes (BNNTs) which were synthesized from heteronano…
Indirect-to-direct band gap crossover of single walled MoS nanotubes
Kaoru Hisama, Mina Maruyama, Shohei Chiashi +2
Using density functional theory, the electronic structures of single walled molybdenum disulfide nanotubes (MoS NTs) were investigated as a function of diameter. Our calculatio…
One-dimensional van der Waals heterostructures
Rong Xiang, Taiki Inoue, Yongjia Zheng +23
Property by design is one appealing idea in material synthesis but hard to achieve in practice. A recent successful example is the demonstration of van der Waals (vdW) heterostruct…