- Y. Kawamura, Y. Ohta,
gAnnihilation dynamics of a dislocation pair in graphene: Density-functional tight-binding molecular dynamics simulations and first principles studyh,
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 simulationsh,
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 Simulationsh,
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 Particleh,
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 Simulationsh,
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 Reviewh,
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 clusterh
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 dynamicsh
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).