Publications by authors named "Yusuke Ootani"

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Orientation-Dependent Reinforcing Mechanisms of SiC/Carbon Nanotube Composites: A Reactive Molecular Dynamics Simulation Study.
Yixin Su, Qian Chen, Shandan Bai, Keiichi Shirasu, Go Yamamoto, Yusuke Ootani

Langmuir· December 2025

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Reticular Imine-Linked Coordination Polymers Based on Paddlewheel Diruthenium/Dirhodium Nodes: Synthesis and Metal-Site Dependent Photocatalytic Reduction of CO.
Chisa Itoh, Masaki Kitada, Mio Kondo, Shigeyuki Masaoka, Haruka Yoshino, Yusuke Ootani

ChemSusChem· December 2024

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Mechanisms of chemical-reaction-induced tensile deformation of an Fe/Ni/Cr alloy revealed by reactive atomistic simulations.
Yang Wang, Haoyu Zhao, Chang Liu, Yusuke Ootani, Nobuki Ozawa

RSC Adv· February 2023

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Atom-by-Atom and Sheet-by-Sheet Chemical Mechanical Polishing of Diamond Assisted by OH Radicals: A Tight-Binding Quantum Chemical Molecular Dynamics Simulation Study.
Kentaro Kawaguchi, Yang Wang, Jingxiang Xu, Yusuke Ootani, Yuji Higuchi

ACS Appl Mater Interfaces· September 2021

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Role of OH Termination in Mitigating Friction of Diamond-like Carbon under High Load: A Joint Simulation and Experimental Study.
Yang Wang, Kentaro Hayashi, Yusuke Ootani, Shandan Bai, Tomomi Shimazaki

Langmuir· May 2021

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Cooperative roles of chemical reactions and mechanical friction in chemical mechanical polishing of gallium nitride assisted by OH radicals: tight-binding quantum chemical molecular dynamics simulations.
Kentaro Kawaguchi, Yang Wang, Jingxiang Xu, Yusuke Ootani, Yuji Higuchi

Phys Chem Chem Phys· February 2021

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Non-Empirical Law for Nanoscale Atom-by-Atom Wear.
Yang Wang, Jingxiang Xu, Yusuke Ootani, Nobuki Ozawa, Koshi Adachi

Adv Sci (Weinh)· January 2021

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Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone.
Yusuke Ootani, Aya Satoh, Yu Harabuchi, Tetsuya Taketsugu

J Comput Chem· June 2020

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Triboemission of hydrocarbon molecules from diamond-like carbon friction interface induces atomic-scale wear.
Yang Wang, Naohiro Yamada, Jingxiang Xu, Jing Zhang, Qian Chen, Yusuke Ootani

Sci Adv· November 2019

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Tight-Binding Quantum Chemical Molecular Dynamics Study on the Friction and Wear Processes of Diamond-Like Carbon Coatings: Effect of Tensile Stress.
Yang Wang, Jingxiang Xu, Yusuke Ootani, Shandan Bai, Yuji Higuchi

ACS Appl Mater Interfaces· October 2017

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A Study on Electrolytic Corrosion of Boron-Doped Diamond Electrodes when Decomposing Organic Compounds.
Takeshi Kashiwada, Takeshi Watanabe, Yusuke Ootani, Yoshitaka Tateyama, Yasuaki Einaga

ACS Appl Mater Interfaces· October 2016

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Theoretical investigation of enantioselectivity of cage-like supramolecular assembly: the insights into the shape complementarity and host-guest interaction.
Yusuke Ootani, Yoshinobu Akinaga, Takahito Nakajima

J Comput Chem· March 2015

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Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules.
Yusuke Ootani, Tetsuya Taketsugu

J Comput Chem· January 2012

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Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the n pi* state.
Yusuke Ootani, Kiminori Satoh, Akira Nakayama, Takeshi Noro, Tetsuya Taketsugu

J Chem Phys· November 2009

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