Y. Ohta

发表

Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster

K. Morokuma, S. Irle, Y. Ohta, 2009 .

Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations

K. Morokuma, S. Irle, Y. Ohta, 2009 .

Temperature Dependence of Iron-Catalyzed Continued Single-Walled Carbon Nanotube Growth Rates: Density Functional Tight-Binding Molecular Dynamics Simulations

K. Morokuma, S. Irle, Y. Ohta, 2009 .

Ionization process of the hydrogen atom in intense laser fields: Non–Born-Oppenheimer 1D model calculations

Y. Ohta, H. Nagao, K. Nishikawa, 2004 .

Dual transformation for non-Born–Oppenheimer time-dependent density functional theory

H. Kono, Y. Ohta, H. Nagao, 2003 .

Non-born–oppenheimer density functional theory for excited states by using green's function techniques

Y. Shigeta, Y. Ohta, H. Nagao, 2001 .

Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes

K. Morokuma, S. Irle, Xingfa Gao, 2014 .

Quantum effect on the internal proton transfer and structural fluctuation in the H+ 5 cluster.

K. Ohta, K. Kinugawa, Y. Ohta, 2004, The Journal of chemical physics.

Interconversion behavior of the CH bond in the CH +4 radical cation: Ab initio molecular dynamics study

K. Ohta, Y. Ohta, 2004, J. Comput. Chem..

Theoretical study on dependence of hyperpolarizability of one‐dimensional ring system on the delocalization transition

K. Ohta, J. Maki, Y. Ohta, 2001 .

Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase.

A. Soudackov, Y. Ohta, S. Hammes‐Schiffer, 2006, The Journal of chemical physics.

Rapid growth of a single-walled carbon nanotube on an iron cluster: density-functional tight-binding molecular dynamics simulations.

K. Morokuma, S. Irle, Y. Ohta, 2008, ACS Nano.

QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles.

K. Morokuma, S. Irle, A. Page, 2010, Journal of the American Chemical Society.

Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods

K. Morokuma, S. Irle, A. Page, 2010 .

First principle study of the adsorption of atomic hydrogen on cluster-model surfaces

K. Ohta, Y. Ohta, 2005 .

Laser control of proton motion in porphyrin derivative

Y. Ohta, H. Nagao, Kimikazu Sugimori, 2005 .

Quantum chemical molecular dynamics simulation of single-walled carbon nanotube cap nucleation on an iron particle.

K. Morokuma, S. Irle, A. Page, 2009, ACS nano.

Generalized spin orbital GW theory for spin-frustrated and spin-degenerate systems

Y. Shigeta, S. Yamanaka, K. Yamaguchi, 2001 .

Calculation of quasiparticle energy of molecular systems by the GW method

Y. Shigeta, Y. Ohta, H. Nagao, 2001 .

Theory of stimulated Raman adiabatic passage in a degenerated reaction system: Application to control of molecular handedness

K. Hoki, Y. Ohta, Y. Fujimura, 2002 .

Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review

K. Morokuma, S. Irle, A. Page, 2009 .

Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation

Stephan Irle, Keiji Morokuma, Alister J. Page, 2009 .

Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods.

Stephan Irle, Keiji Morokuma, K. Morokuma, 2010, Accounts of chemical research.

Temperature-dependent BN cluster formation dynamics from a boron cluster: Density-functional tight-binding molecular dynamics simulations

Y. Ohta, 2017 .

Possible mechanism of BN fullerene formation from a boron cluster: Density‐functional tight‐binding molecular dynamics simulations

Y. Ohta, Y. Ohta, Y. Ohta, 2016, J. Comput. Chem..

Unified quantum molecular dynamics method based on centroid molecular dynamics and semiempirical molecular orbital theory

K. Ohta, K. Kinugawa, Y. Ohta, 2003 .

Nonadiabatic Monte Carlo simulation of H and H3

Y. Ohta, K. Nishikawa, A. Yamada, 2000 .

Laser control of proton motion in malonaldehyde molecule

Y. Ohta, H. Nagao, K. Nishi, 2002 .

One approach to the control of intramolecular hydrogen transfer

Y. Ohta, T. Yoshimoto, K. Nishikawa, 2000 .

ONE APPROACH TO ADIABATIC POPULATION TRANSFER BY HUCKEL MOLECULAR ORBITAL THEORY

Y. Ohta, K. Nishikawa, A. Yamada, 1999 .

Possible mechanism of BN fullerene formation from a boron cluster: Density‐functional tight‐binding molecular dynamics simulations

Y. Ohta, 2016, J. Comput. Chem..

Ab initio centroid path integral molecular dynamics: application to vibrational dynamics of diatomic molecular systems.

K. Ohta, K. Kinugawa, Y. Ohta, 2004, The Journal of chemical physics.

Rapid growth of a single-walled carbon nanotube on an iron cluster: density-functional tight-binding molecular dynamics simulations.

K. Morokuma, S. Irle, Y. Ohta, 2008, ACS nano.

Control of Intramolecular Proton Transfer by a Laser Field

Y. Ohta, H. Nagao, K. Nishikawa, 2001 .