• Y. Kawamura, Y. Ohta,
  �gAnnihilation dynamics of a dislocation pair in graphene: Density-functional tight-binding molecular dynamics simulations and first principles study�h,
  Computational Materials Science, 205, 111224/1-111224/10 (2022).

 

• Y. Ohta,
  �gTemperature-dependent BN cluster formation dynamics from a boron cluster: Density-functional tight-binding molecular dynamics simulations�h,
  Computational Materials Science, 139, 16-25 (2017).

 

• Y. Ohta,
  �gPossible Mechanism of BN Fullerene Formation from a Boron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations�h,
  Journal of Computational Chemistry, 37, 886-895 (2016).

 

• Y. Ohta, Y. Okamoto, A. J. Page, S. Irle, and K. Morokuma ,
  �gQuantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle�h,
  ACS NANO, 3, 3413-3420 (2009).

 

• Y. Ohta, Y. Okamoto, S. Irle, and K. Morokuma ,
  �gSingle-Walled Carbon Nanotube Growth from a Cap Fragment on an Iron Nanoparticle:
  Density-Functional Tight-Binding Molecular Dynamics Simulations�h,
  Phys. Rev. B, 79, 195415/1-7 (2009).

 

• S. Irle , Y. Ohta, Y. Okamoto, A. J. Page, Y. Wang, and K. Morokuma ,
  �gMilestones in Molecular Dynamics Simulations of Single-Walled Carbon Nanotube Formation: A Brief Critical Review�h,
  Nano Res., 2, 755-767 (2009).

 

• Y. Ohta, Y. Okamoto, S. Irle, and K. Morokuma,
  �gDensity-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster�h
  Carbon 47, 1270-1275 (2009).

 

• Y. Ohta, Y. Okamoto, S. Irle, and K. Morokuma,
  �gGrowth simulations of a single walled carbon nanotube on an iron cluster: Density functional tight-binding molecular dynamics�h
  ACS NANO 2, 1437-1444 (2008).

 

• Y. Ohta, A. Soudackov, and S. Hammes-Schiffer,
  Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase
  J. Chem. Phys. 125, 144522-144537 (2006).

 

• Y. Ohta and K. Ohta,
  First principle study of the adsorption of atomic hydrogen on cluster-model surfaces
  Synth. Met. 152, 329-332 (2005).

 

• Y. Ohta and K. Ohta,
  Interconversion behavior of the C-H bond in the CH4+ radical cation: Ab initio molecular dynamics study
  J. Comput. Chem. 25, 1910-1919 (2004).

 

• Y. Ohta, K. Ohta, and K. Kinugawa,
  Quantum effect on the internal proton transfer and structural fluctuation in the H5+ cluster
  J. Chem. Phys. 121, 10991-10999 (2004).

 

• Y. Ohta, K. Ohta, and K. Kinugawa,
  Ab initio centroid path integral molecular dynamics: Application to vibrational dynamics of diatomic molecular systems
  J. Chem. Phys. 120, 312-320 (2004).