Ozaki, Hiroyuki, Tada, Kohei, Kiyobayashi, Tetsu (2019) Monte-Carlo simulation combined with density functional theory to investigate the equilibrium thermodynamics of electrode materials: lithium titanates as model compounds. Physical Chemistry Chemical Physics, 21 (28). 15551-15559 doi:10.1039/c9cp02107h

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Reference Type	Journal (article/letter/editorial)
Title	Monte-Carlo simulation combined with density functional theory to investigate the equilibrium thermodynamics of electrode materials: lithium titanates as model compounds
Journal	Physical Chemistry Chemical Physics
Authors	Ozaki, Hiroyuki		Author
	Tada, Kohei		Author
	Kiyobayashi, Tetsu		Author
Year	2019	Volume	21
Issue	28
Publisher	Royal Society of Chemistry (RSC)
DOI	doi:10.1039/c9cp02107hSearch in ResearchGate
	Generate Citation Formats
Mindat Ref. ID	4037142	Long-form Identifier	mindat:1:5:4037142:1
GUID	0
Full Reference	Ozaki, Hiroyuki, Tada, Kohei, Kiyobayashi, Tetsu (2019) Monte-Carlo simulation combined with density functional theory to investigate the equilibrium thermodynamics of electrode materials: lithium titanates as model compounds. Physical Chemistry Chemical Physics, 21 (28). 15551-15559 doi:10.1039/c9cp02107h
Plain Text	Ozaki, Hiroyuki, Tada, Kohei, Kiyobayashi, Tetsu (2019) Monte-Carlo simulation combined with density functional theory to investigate the equilibrium thermodynamics of electrode materials: lithium titanates as model compounds. Physical Chemistry Chemical Physics, 21 (28). 15551-15559 doi:10.1039/c9cp02107h
In	(2019) Physical Chemistry Chemical Physics Vol. 21 (28) Royal Society of Chemistry (RSC)

	Ozaki, Hiroyuki, Kuratani, Kentaro, Sano, Hikaru, Kiyobayashi, Tetsu (2017) A Monte-Carlo simulation of ionic conductivity and viscosity of highly concentrated electrolytes based on a pseudo-lattice model. The Journal of Chemical Physics, 147 (3). 34904pp. doi:10.1063/1.4993227
	Ozaki, Hiroyuki, Kuratani, Kentaro, Kiyobayashi, Tetsu (2016) Monte-Carlo Simulation of the Ionic Transport of Electrolyte Solutions at High Concentrations Based on the Pseudo-Lattice Model. Journal of the Electrochemical Society, 163. doi:10.1149/2.0941607jes
	Tada, Kohei, Ozaki, Hiroyuki, Kiyobayashi, Tetsu, Kitta, Mitsunori, Tanaka, Shingo (2020) How does the Li-distribution in the 16d sites determine the stability of A₃(Li,Ti₅)O₁₂ (A = Li and Na)?. RSC Advances, 10 (55) 33509-33516 doi:10.1039/d0ra06125e
	Tada, Kohei, Kitta, Mitsunori, Ozaki, Hiroyuki, Tanaka, Shingo (2019) A comparative study of Na3LiTi5O12 and Li4Ti5O12: Geometric and electronic structures obtained by density functional theory calculations. Chemical Physics Letters, 731. 136598pp. doi:10.1016/j.cplett.2019.136598
	Jansen, Antonius P. J., Agrawal, Ravi, Spanu, Leonardo (2016) Thermodynamics and kinetics of carbon deposits on cobalt: a combined density functional theory and kinetic Monte Carlo study. Physical Chemistry Chemical Physics, 18 (41). 28515-28523 doi:10.1039/c6cp04719j
	Kataoka, Riki, Asano, Kohta, Sakaki, Kouji, Kitta, Mitsunori, Tada, Kohei, Kiyobayashi, Tetsu, Ozaki, Hiroyuki, Takeichi, Nobuhiko, Hayashi, Shigenobu, Kimura, Toru, Kamegawa, Atsunori (2021) Stability of Zirconium-Substituted Face-Centered Cubic Yttrium Hydride. Inorganic Chemistry, 60 (23) 17715-17721 doi:10.1021/acs.inorgchem.1c02333
	Kiyobayashi, Tetsu, Uchida, Satoshi, Ozaki, Hiroyuki, Kiyohara, Kenji (2023) Molecular dynamics simulation to reveal the transport mechanism of LiPF6 in ethylene carbonate + dimethylcarbonate binary solvent. The Journal of Chemical Physics, 159 (7) doi:10.1063/5.0164099
	Tada, Kohei, Yamazaki, Shin-ichi, Asahi, Masafumi, Ioroi, Tsutomu (2023) Elucidation of the mechanism of melamine adsorption on Pt(111) surface via density functional theory calculations. Physical Chemistry Chemical Physics, 25 (34) 23047-23057 doi:10.1039/d3cp01777j
	Jin, Zhehui, Wu, Jianzhong (2012) Density functional theory for encapsidated polyelectrolytes: A comparison with Monte Carlo simulation. The Journal of Chemical Physics, 137 (4). 44905pp. doi:10.1063/1.4737931
	Tada, Kohei, Ozaki, Hiroyuki, Fujimaru, Koji, Kitagawa, Yasutaka, Kawakami, Takashi, Okumura, Mitsutaka (2021) Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices. Physical Chemistry Chemical Physics, 23 (44) 25024-25028 doi:10.1039/d1cp03439a
	Kitta, Mitsunori, Taguchi, Noboru, Ozaki, Hiroyuki, Kiyobayashi, Tetsu (2024) Atomistic phase transition mechanism of zero-strain electrode material: Transmission electron microscopy investigation of Li4Ti5O12 spinel lattice upon lithiation. Applied Physics Letters, 125 (2) doi:10.1063/5.0209569

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