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Akira Nakayama
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Journal Articles

On-the-fly kinetic Monte Carlo simulations with neural network potentials for surface diffusion and reaction

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Tomoko Yokaichiya, Tatsushi Ikeda, Koki Muraoka, Akira Nakayama
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204108 (2024)
https://doi.org/10.1063/5.0199240
Published: May 2024
View articletitled, On-the-fly kinetic Monte Carlo simulations with neural network potentials for surface diffusion and reaction
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Journal Articles

Collective bath coordinate mapping of “hierarchy” in hierarchical equations of motion

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Tatsushi Ikeda, Akira Nakayama
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 104104 (2022)
https://doi.org/10.1063/5.0082936
Published: March 2022
View articletitled, Collective bath coordinate mapping of “hierarchy” in hierarchical equations of motion
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Journal Articles

Extending nudged elastic band method to reaction pathways involving multiple spin states

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Liming Zhao, K-jiro Watanabe, Naoki Nakatani, Akira Nakayama, Xin Xu, Jun-ya Hasegawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 134114 (2020)
https://doi.org/10.1063/5.0021923
Published: October 2020
View articletitled, Extending nudged elastic band method to reaction pathways involving multiple spin states
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Includes: Supplementary data
Journal Articles

A QM/MM study of absorption spectra of uracil derivatives in aqueous solution

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Akira Nakayama
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1790, 020018 (2016)
https://doi.org/10.1063/1.4968644
Published: December 2016
View articletitled, A QM/MM study of absorption spectra of uracil derivatives in aqueous solution
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Journal Articles

HXeI and HXeH in Ar, Kr, and Xe matrices: Experiment and simulation

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Cheng Zhu, Keisuke Niimi, Tetsuya Taketsugu, Masashi Tsuge, Akira Nakayama, Leonid Khriachtchev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 054305 (2015)
https://doi.org/10.1063/1.4906875
Published: February 2015
View articletitled, HXeI and HXeH in Ar, Kr, and Xe matrices: Experiment and simulation
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Journal Articles

Research Update: Nickel filling in nanofeatures using supercritical fluid and its application to fabricating a novel catalyst structure for continuous growth of nanocarbon fibers

Open Access
Mitsuhiro Watanabe, Kazuma Osada, Eiichi Kondoh, Soichiro Okubo, Takeshi Hikata, Akira Nakayama
Journal: APL Materials
APL Mater. 2, 100701 (2014)
https://doi.org/10.1063/1.4897962
Published: October 2014
View articletitled, Research Update: Nickel filling in nanofeatures using supercritical fluid and its application to fabricating a novel catalyst structure for continuous growth of nanocarbon fibers
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Journal Articles

Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: Excited-state QM/MM molecular dynamics simulations

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Akira Nakayama, Gaku Arai, Shohei Yamazaki, Tetsuya Taketsugu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 214304 (2013)
https://doi.org/10.1063/1.4833563
Published: December 2013
View articletitled, Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: Excited-state QM/MM molecular dynamics simulations
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Includes: Supplementary data
Journal Articles

A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism

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Yu Harabuchi, Moe Ishii, Akira Nakayama, Takeshi Noro, Tetsuya Taketsugu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 064305 (2013)
https://doi.org/10.1063/1.4790611
Published: February 2013
View articletitled, A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism
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Includes: Supplementary data
Journal Articles

Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices

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Akira Nakayama, Keisuke Niimi, Yuriko Ono, Tetsuya Taketsugu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 054506 (2012)
https://doi.org/10.1063/1.3680562
Published: February 2012
View articletitled, Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices
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Journal Articles

Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the n π ∗ state

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Yusuke Ootani, Kiminori Satoh, Akira Nakayama, Takeshi Noro, Tetsuya Taketsugu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 131, 194306 (2009)
https://doi.org/10.1063/1.3263918
Published: November 2009
View articletitled, Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the n π ∗ state
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Journal Articles

Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface

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Akira Nakayama, Nanami Seki, Tetsuya Taketsugu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 130, 024107 (2009)
https://doi.org/10.1063/1.3055910
Published: January 2009
View articletitled, Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface
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Journal Articles

Complex-time velocity autocorrelation functions for Lennard-Jones fluids with quantum pair-product propagators

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Jeb Kegerreis, Akira Nakayama, Nancy Makri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 184509 (2008)
https://doi.org/10.1063/1.2911925
Published: May 2008
View articletitled, Complex-time velocity autocorrelation functions for Lennard-Jones fluids with quantum pair-product propagators
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Journal Articles

Symmetrized correlation function for liquid para-hydrogen using complex-time pair-product propagators

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Akira Nakayama, Nancy Makri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 125, 024503 (2006)
https://doi.org/10.1063/1.2209682
Published: July 2006
View articletitled, Symmetrized correlation function for liquid para-hydrogen using complex-time pair-product propagators
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Journal Articles

Forward–backward semiclassical dynamics for quantum fluids using pair propagators: Application to liquid para-hydrogen

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Akira Nakayama, Nancy Makri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 119, 8592–8605 (2003)
https://doi.org/10.1063/1.1611473
Published: October 2003
View articletitled, Forward–backward semiclassical dynamics for quantum fluids using pair propagators: Application to liquid para-hydrogen
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Journal Articles

Absorption spectra of alkali atoms (Li, Na, K) attached to superfluid helium clusters: A path integral Monte Carlo study

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Akira Nakayama, Koichi Yamashita
Journal: AIP Conference Proceedings
AIP Conf. Proc. 559, 265–272 (2001)
https://doi.org/10.1063/1.1370636
Published: April 2001
View articletitled, Absorption spectra of alkali atoms (Li, Na, K) attached to superfluid helium clusters: A path integral Monte Carlo study
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Journal Articles

Path integral Monte Carlo study on the structure and absorption spectra of alkali atoms ( Li ,  Na ,  K ) attached to superfluid helium clusters

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Akira Nakayama, Koichi Yamashita
Journal: The Journal of Chemical Physics
J. Chem. Phys. 114, 780–791 (2001)
https://doi.org/10.1063/1.1322071
Published: January 2001
View articletitled, Path integral Monte Carlo study on the structure and absorption spectra of alkali atoms ( Li ,  Na ,  K ) attached to superfluid helium clusters
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Journal Articles

Theoretical study on the structure of Na + -doped helium clusters: Path integral Monte Carlo calculations

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Akira Nakayama, Koichi Yamashita
Journal: The Journal of Chemical Physics
J. Chem. Phys. 112, 10966–10975 (2000)
https://doi.org/10.1063/1.481736
Published: June 2000
View articletitled, Theoretical study on the structure of Na + -doped helium clusters: Path integral Monte Carlo calculations
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