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OHTA Yasuhito

Faculty Division of Natural Sciences Research Group of ChemistryAssociate Professor
Last Updated :2025/10/14

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Profile Information

  • Name (Japanese)

    Ohta

  • Name (Kana)

    Yasuhito

Degree

  • Kanazawa University, Mar. 2001

Research Interests

  • 分子動力学 量子化学 量子波束

Research Areas

  • Nanotechnology/Materials, Basic physical chemistry

Teaching Experience

  • 計算科学, Nara Women's University

■Ⅱ．研究活動実績

Published Papers

  • Refereed, Computational Materials Science, Elsevier BV, Annihilation dynamics of a dislocation pair in graphene: Density-functional tight-binding molecular dynamics simulations and first principles study, Yuki Kawamura; Yasuhito Ohta, Apr. 2022, 205, 111224, 111224, Scientific journal, 10.1016/j.commatsci.2022.111224
    DOI URL
  • Not Refereed, Computational Materials Science, Temperature-dependent BN cluster formation dynamics from a boron cluster: Density-functional tight-binding molecular dynamics simulations, Yasuhito Ohta, Nov. 2017, 139, 16, 25, Scientific journal, 10.1016/j.commatsci.2017.07.018
    DOI URL
  • Refereed, Journal of Computational Chemistry, Possible Mechanism of BN Fullerene Formation from a Boron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations, OHTA Yasuhito; Yasuhito Ohta, Jan. 2016, 37, 886-895, 10.1002/jcc.24287
    DOI URL
  • Refereed, CARBON, Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes, Ying Wang; Xingfa Gao; Hu-Jun Qian; Yasuhito Ohta; Xiaona Wu; Gyula Eres; Keiji Morokuma; Stephan Irle, Jun. 2014, 72, 22, 37, Scientific journal, 10.1016/j.carbon.2014.01.020
    DOI URL
  • Refereed, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, Self-Consistent-Charge Density-Functional Tight-Binding/MD Simulation of Transition Metal Catalyst Particle Melting and Carbide Formation, Yoshiko Okamoto; Fuyuko Kawamura; Yasuhito Ohta; Alister J. Page; Stephan Irle; Keiji Morokuma, Sep. 2011, 8, 9, 1755, 1763, Scientific journal, 10.1166/jctn.2011.1879
    DOI URL
  • Refereed, Journal of the American Chemical Society, QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles, OHTA Yasuhito; A. J. Page; Honami Yamane; Y. Ohta; S. Irle; K. Morokuma, Oct. 2010, 132, 15699-15707
  • Refereed, Accounts of Chemical Research, Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods, OHTA Yasuhito; A. J. Page; Y. Ohta; S. Irle; K. Morokuma, Jul. 2010, 43, 1375-1385
  • Refereed, Carbon, Elsevier Ltd, Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods, Alister J. Page; Soma Minami; Yasuhito Ohta; Stephan Irle; Keiji Morokuma, 2010, 48, 11, 3014, 3026, Scientific journal, 10.1016/j.carbon.2010.04.001
    DOI URL
  • Refereed, ACS NANO, Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle, OHTA Yasuhito; Y. Ohta; Y. Okamoto; A. J. Page; S. Irle; K. Morokuma, Oct. 2009, 3, 3413-3420
  • Refereed, Physical Review B - Condensed Matter and Materials Physics, Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations, Yasuhito Ohta; Yoshiko Okamoto; Stephan Irle; Keiji Morokuma, 01 May 2009, 79, 19, Scientific journal, 10.1103/PhysRevB.79.195415
    DOI URL
  • Refereed, PHYSICAL REVIEW B, Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations, Yasuhito Ohta; Yoshiko Okamoto; Stephan Irle; Keiji Morokuma, May 2009, 79, 19, 195415/1-7, Scientific journal, 10.1103/PhysRevB.79.195415
    DOI URL
  • Refereed, Nano Research, Milestones in Molecular Dynamics Simulations of Single-Walled Carbon Nanotube Formation: A Brief Critical Review, OHTA Yasuhito; S. Irle; Y. Ohta; Y. Okamoto; A. J. Page; Y. Wang; K. Morokuma, Jan. 2009, 2, 755-767
  • Refereed, Carbon, Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster, OHTA Yasuhito; Y. Ohta; Y. Okamoto; S. Irle; K. Morokuma, Jan. 2009, 47, 1270-1275
  • Refereed, Journal of Physical Chemistry C, Defect healing during single-walled carbon nanotube growth: A density-functional tight-binding molecular dynamics investigation, Alister J. Page; Yasuhito Ohta; Yoshiko Okamoto; Stephan Irle; Keiji Morokuma, 2009, 113, 47, 20198, 20207, Scientific journal, 10.1021/jp9053549
    DOI URL
  • Refereed, The Journal of Chemical Physics C, Temperature dependence of iron-catalyzed continued single-walled carbon nanotube growth rates: Density functional tight-binding molecular dynamics simulations, OHTA Yasuhito; Y. Ohta; Y. Okamoto; S. Irle; K. Morokuma, Dec. 2008, 113, 159-169
  • Refereed, ACS NANO, Rapid Growth of a Single-Walled Carbon Nanotube on an Iron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations, OHTA Yasuhito; Y. Ohta; Y. Okamoto; S. Irle; K. Morokuma, Jun. 2008, 2, 1437-1444
  • Refereed, JOURNAL OF CHEMICAL PHYSICS, Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase, Yasuhito Ohta; Alexander V. Soudackov; Sharon Hammes-Schiffer, Oct. 2006, 125, 14, 144522/1-16, Scientific journal, 10.1063/1.2354500
    DOI URL
  • Refereed, 2022, 205, 111224, 111224, https://doi.org/10.1016/j.commatsci.2022.111224

MISC

  • Not Refereed, Computational Materials Science, Temperature-dependent BN cluster formation dynamics from a boron cluster: Density-functional tight-binding molecular dynamics simulations, OHTA Yasuhito, 2017, 139, 16–25, 10.1016/j.commatsci.2017.07.018
    DOI URL
  • Not Refereed, Journal of Computational Chemistry, John Wiley and Sons Inc., Possible mechanism of BN fullerene formation from a boron cluster: Density-functional tight-binding molecular dynamics simulations, Y. Ohta, 15 Apr. 2016, 37, 10, 886, 895, 10.1002/jcc.24287
    DOI URL
  • Not Refereed, JOURNAL OF COMPUTATIONAL CHEMISTRY, Possible Mechanism of BN Fullerene Formation from a Boron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations, Y. Ohta, Apr. 2016, 37, 10, 886, 895, 10.1002/jcc.24287
    DOI URL
  • Not Refereed, CARBON, Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes, Ying Wang; Xingfa Gao; Hu-Jun Qian; Yasuhito Ohta; Xiaona Wu; Gyula Eres; Keiji Morokuma; Stephan Irle, Jun. 2014, 72, 22, 37, 10.1016/j.carbon.2014.01.020
    DOI URL
  • Not Refereed, CARBON, Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes, Ying Wang; Xingfa Gao; Hu-Jun Qian; Yasuhito Ohta; Xiaona Wu; Gyula Eres; Keiji Morokuma; Stephan Irle, Jun. 2014, 72, 22, 37, 10.1016/j.carbon.2014.01.020
    DOI URL
  • Not Refereed, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Acetylene oligomerization and oligoyne crosslinking on an iron particle: Quantum chemical molecular dynamics simulations inspired by experiment, Ying Wang; Yasuhito Ohta; HuJun Qian; Alister J. Page; Keiji Morokuma; Stephan Irle, Mar. 2011, 241, Summary international conference
  • Not Refereed, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, QM/MD Simulation of SWNT Nucleation on Transition-Metal Carbide Nanoparticles, Alister J. Page; Honami Yamane; Yasuhito Ohta; Stephan Irle; Keiji Morokuma, Nov. 2010, 132, 44, 15699, 15707, 10.1021/ja106264q
    DOI URL
  • Not Refereed, ACCOUNTS OF CHEMICAL RESEARCH, Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth, and Healing Determined Using QM/MD Methods, Alister J. Page; Yasuhito Ohta; Stephan Irle; Keiji Morokuma, Oct. 2010, 43, 10, 1375, 1385, Book review, 10.1021/ar100064g
    DOI URL
  • Not Refereed, CARBON, Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods, Alister J. Page; Sonia Minami; Yasuhito Ohta; Stephan Irle; Keiji Morokuma, Sep. 2010, 48, 11, 3014, 3026, 10.1016/j.carbon.2010.04.001
    DOI URL
  • Not Refereed, JOURNAL OF PHYSICAL CHEMISTRY C, Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation, Alister J. Page; Yasuhito Ohta; Yoshiko Okamoto; Stephan Irle; Keiji Morokuma, Nov. 2009, 113, 47, 20198, 20207, 10.1021/jp9053549
    DOI URL
  • Not Refereed, ACS NANO, Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle, Yasuhito Ohta; Yoshiko Okamoto; Alister J. Page; Stephan Irle; Keiji Morokuma, Nov. 2009, 3, 11, 3413, 3420, 10.1021/nn900784f
    DOI URL
  • Not Refereed, NANO RESEARCH, Milestones in Molecular Dynamics Simulations of Single-Walled Carbon Nanotube Formation: A Brief Critical Review, Stephan Irle; Yasuhito Ohta; Yoshiko Okamoto; Alister J. Page; Ying Wang; Keiji Morokuma, Oct. 2009, 2, 10, 755, 767, 10.1007/s12274-009-9078-8
    DOI URL
  • Not Refereed, PHYSICAL REVIEW B, Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations, Yasuhito Ohta; Yoshiko Okamoto; Stephan Irle; Keiji Morokuma, May 2009, 79, 19, 195415/1-7, 10.1103/PhysRevB.79.195415
    DOI URL
  • Not Refereed, CARBON, Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster, Yasuhito Ohta; Yoshiko Okamoto; Stephan Irle; Keiji Morokuma, Apr. 2009, 47, 5, 1270, 1275, 10.1016/j.carbon.2009.01.003
    DOI URL
  • Not Refereed, JOURNAL OF PHYSICAL CHEMISTRY C, Temperature Dependence of Iron-Catalyzed Continued Single-Walled Carbon Nanotube Growth Rates: Density Functional Tight-Binding Molecular Dynamics Simulations, Yasuhito Ohta; Yoshiko Okamoto; Stephan Irle; Keiji Morokuma, Jan. 2009, 113, 1, 159, 169, 10.1021/jp808493f
    DOI URL
  • Not Refereed, ACS NANO, Rapid growth of a single-walled carbon nanotube on an iron cluster: Density-functional tight-binding molecular dynamics simulations, Yasuhito Ohta; Yoshiko Okamoto; Stephan Irle; Keiji Morokuma, Jul. 2008, 2, 7, 1437, 1444, 10.1021/nn8001906
    DOI URL
  • Not Refereed, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, PHYS 479-Growth process of single walled carbon nanotubes from metal cluster: Density functional tight-binding molecular dynamics simulation, Yasuhito Ohta; Yoshiko Okamoto; Stephan Irle; Keiji Morokuma, Apr. 2008, 235, Summary international conference
  • Not Refereed, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, COMP 52-Quantum chemical molecular dynamics simulations of carbon nanotube self-assembly on transition metal catalysts, Stephan Irle; Yasuhito Ohta; Yoshiko Okamoto; Zhi Wang; Guishan Zheng; Keiji Morokuma, Aug. 2007, 234, Summary international conference
  • Not Refereed, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, COMP 115-Quantum chemical molecular dynamics simulations of growth of fullerenes, metallofullerenes and carbon nanotubes, Keiji Morokuma; Stephan Irle; Zhi Wang; Guishan Zheng; Benjamin Y. Finck; Biswajit Saha; Yasuhito Ohta; Yoshiko Okamoto, Aug. 2007, 234, Summary international conference
  • Not Refereed, JOURNAL OF CHEMICAL PHYSICS, Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase, Yasuhito Ohta; Alexander V. Soudackov; Sharon Hammes-Schiffer, Oct. 2006, 125, 14, 144522/1-16, 10.1063/1.2354500
    DOI URL

Research Projects

  • Grant-in-Aid for Scientific Research (C), 01 Apr. 2023 - 31 Mar. 2026, 23K04679, Elucidation of defect-induced reaction dynamics in carbon-based low-dimensional nano-functional materials, 太田 靖人, Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Nara Women's University, 4810000, 3700000, 1110000, グラフェンに含まれる安定な欠陥構造の一つに転位（グラフェン格子内で５員環と７員環が接触した局所構造）がある。最近の先行研究で、グラフェンに電子線を照射すると転位周辺で複雑な結合状態が発生し、最終的に６員環のみからなる秩序だった格子構造が再生されることが明らかにされている。しかしながら、結合の組み換えを伴う原子ダイナミクスの詳細については不明な点が多いままとなっていた。そこで本研究では密度汎関数強結合法(DFTB)に基づいた分子動力学計算(DFTB/MD)と第一原理電子状態計算に基づいた結合解析を相補的に行い、グラフェン内の転位のダイナミクスに関する知見を原子レベルで明らかにする試みを行った。最初にDFTB法の力場の信頼性を確認するために約450原子からなる種々の転位モデルにおいて構造最適化計算および反応経路計算を行った。その結果、DFTB計算の結果は第一原理計算の結果と非常によい一致を示し、転位ダイナミクスのシミュレーションに十分適用可能な方法であることを確かめた。次にこのDFTB/MD法を用い、 3000～4000 Kで転位を含んだグラフェンの高温MDシミュレーションを約1 ns実施した。その結果、転位が自発的に消滅する過程を観測することができた。消滅に至る途中で転位周辺のC-C結合の回転が起こりやすい箇所があることを見出した。またC2分子の放出による転位の移動過程も観測された。この過程では、放出前に二つの５員環が接触した局所構造が形成される様子が確認できた。こうした原子ダイナミクスの知見は欠陥をできるだけ少なくする高純度のグラフェン生成あるいは欠陥を積極的に利用した新機能ナノ材料設計につながる研究基盤づくりに大きく貢献するものとなっている。, kaken
    対象リソースIRI
  • Grant-in-Aid for Young Scientists (B), 01 Apr. 2012 - 31 Mar. 2014, 24750018, Theoretical study of growth mechanism of boron nitride fullerene-like cluster using action derived molecular dynamics method, OHTA Yasuhito, Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research, Nara Women's University, 4550000, 3500000, 1050000, Boron nitride (BN) fullerene-like cluster is a cage-formed material which is discovered in 1998. However, the detail of its growth mechanism still remains unclear. In this study, we have developed a quantum chemistry action derived molecular dynamics method by combining quantum chemistry calculation with the action derived molecular dynamics method. The newly developed method facilitates to obtain dynamic trajectory of complex reaction systems involving intermittent bond breaking and recombination. We implemented molecular dynamics simulations of BN cluster with the newly developed ADMD method to analyze the reaction mechanism of the growth process of the BN fullerene-like cluster., kaken
    対象リソースIRI
  • Quantum chemical molecular dynamics simulation of the self-organization reaction of nano materials, 0, 0, 0, Competitive research funding
  • Quantum chemical molecular dynamics simulation of the self-organization reaction of nano materials, 0, 0, 0, Competitive research funding