論文
公開件数:14件
No. 発表論文の標題 掲載誌名 論文誌種別 単著・共著区分 巻号頁 出版日 共著者名 ISSN DOI 機関リポジトリ
1 Temperature-dependent BN cluster formation dynamics from a boron cluster: Density-functional tight-binding molecular dynamics simulations
Computational Materials Science
学術雑誌
単著
139, 16–25
2017/07


10.1016/j.commatsci.2017.07.018

2 Possible Mechanism of BN Fullerene Formation from a Boron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations
Journal of Computational Chemistry
学術雑誌
単著
37, 886-895
2016/01
Yasuhito Ohta

10.1002/jcc.24287

3 Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes
Carbon
学術雑誌
共著
72, 22-37
2014/01
Ying Wang, Xingfa Gao, Hu-Jun Qian, Yasuhito Ohta, Xiaona Wu, Gyula Eres, Keiji Morokuma, Stephan Irle
0008-6223
10.1016/j.carbon.2014.01.020

4 QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles
Journal of the American Chemical Society
学術雑誌
共著
132, 15699-15707
2010/10
A. J. Page, Honami Yamane, Y. Ohta, S. Irle, and K. Morokuma



5 Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods
Accounts of Chemical Research
学術雑誌
共著
43, 1375-1385
2010/07
A. J. Page, Y. Ohta, S. Irle, and K. Morokuma



6 Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods
Carbon
学術雑誌
共著
48, 3014-3026
2010/04
A. J. Page, Soma Minami, Y. Ohta, S. Irle, and K. Morokuma



7 Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle
ACS NANO
学術雑誌
共著
3, 3413-3420
2009/10
Y. Ohta, Y. Okamoto, A. J. Page , S. Irle, and K. Morokuma



8 Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation
The Journal of Physical Chemistry C
学術雑誌
共著
113, 20198-20207
2009/09
A. J. Page, Y. Ohta, Y. Okamoto, S. Irle, and K. Morokuma



9 Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: density-functional tight-binding molecular dynamics simulations
Physical Review B
学術雑誌
共著
79, 195415/1-7
2009/05
Y. Ohta, Y. Okamoto, S. Irle, and K. Morokuma



10 Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster
Carbon
学術雑誌
共著
47, 1270-1275
2009/01
Y. Ohta, Y. Okamoto, S. Irle, and K. Morokuma



11 Milestones in Molecular Dynamics Simulations of Single-Walled Carbon Nanotube Formation: A Brief Critical Review
Nano Research
学術雑誌
共著
2, 755-767
2009/01
S. Irle, Y. Ohta, Y. Okamoto1, A. J. Page, Y. Wang, and K. Morokuma



12 Temperature dependence of iron-catalyzed continued single-walled carbon nanotube growth rates: Density functional tight-binding molecular dynamics simulations
The Journal of Chemical Physics C
学術雑誌
共著
113, 159-169
2008/12
Y. Ohta, Y. Okamoto, S. Irle, and K. Morokuma



13 Rapid Growth of a Single-Walled Carbon Nanotube on an Iron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations
ACS NANO
学術雑誌
共著
2, 1437-1444
2008/06
Y. Ohta, Y. Okamoto, S. Irle, and K. Morokuma



14 Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase
The Journal of Chemical Physics
学術雑誌
共著
125, 144522/1-16
2006/10
Y. Ohta, A. V. Soudackov, and S. Hammes-Schiffer