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Ohkubo, Takahiro, Tsuchida, Eiji, Takahashi, Takafumi, Iwadate, Yasuhiko (2016) Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt. The Journal of Physical Chemistry B, 120 (14). 3582-3590 doi:10.1021/acs.jpcb.6b00381

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Reference TypeJournal (article/letter/editorial)
TitleAb Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt
JournalThe Journal of Physical Chemistry B
AuthorsOhkubo, TakahiroAuthor
Tsuchida, EijiAuthor
Takahashi, TakafumiAuthor
Iwadate, YasuhikoAuthor
Year2016 (April 14)Volume120
Issue14
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcb.6b00381Search in ResearchGate
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Mindat Ref. ID3886332Long-form Identifiermindat:1:5:3886332:7
GUID0
Full ReferenceOhkubo, Takahiro, Tsuchida, Eiji, Takahashi, Takafumi, Iwadate, Yasuhiko (2016) Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt. The Journal of Physical Chemistry B, 120 (14). 3582-3590 doi:10.1021/acs.jpcb.6b00381
Plain TextOhkubo, Takahiro, Tsuchida, Eiji, Takahashi, Takafumi, Iwadate, Yasuhiko (2016) Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt. The Journal of Physical Chemistry B, 120 (14). 3582-3590 doi:10.1021/acs.jpcb.6b00381
In(2016, April) The Journal of Physical Chemistry B Vol. 120 (14) American Chemical Society (ACS)

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Ohkubo, Takahiro, Tsuchida, Eiji, Iwadate, Yasuhiko (2014) Time-dependent Born charges of lithium borate melts by ab initio molecular dynamics. Chemical Physics Letters, 612. 68-72 doi:10.1016/j.cplett.2014.08.008
Ohkubo, Takahiro, Tsuchida, Eiji, Deguchi, Kenzo, Ohki, Shinobu, Shimizu, Tadashi, Otomo, Toshiya, Iwadate, Yasuhiko (2018) Insights from ab initio molecular dynamics simulations for a multicomponent oxide glass. Journal of the American Ceramic Society, 101 (3). 1122-1134 doi:10.1111/jace.15269
Ohkubo, Takahiro, Sasaki, Shunta, Masuno, Atsunobu, Tsuchida, Eiji (2024) Ab Initio Molecular Dynamics Study of Trivalent Rare Earth Rich Borate Glasses: Structural Insights and Formation Mechanisms. The Journal of Physical Chemistry B, 128 (47). doi:10.1021/acs.jpcb.4c05039
Ohkubo, Takahiro, Tsuchida, Eiji, Gobet, Mallory, Sarou-Kanian, Vincent, Bessada, Catherine, Iwadate, Yasuhiko (2013) First-Principles Molecular Dynamics Simulation and Conductivity Measurements of a Molten xLi2O–(1 – x)B2O3 System. The Journal of Physical Chemistry B, 117 (18). 5668-5674 doi:10.1021/jp312486m
Ohkubo, Takahiro, Urata, Shingo, Imamura, Yutaka, Taniguchi, Taketoshi, Ishioka, Nanae, Tanida, Masamichi, Tsuchida, Eiji, Deng, Lu, Du, Jincheng (2021) Modeling the Structure and Dynamics of Lithium Borosilicate Glasses with Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry C, 125 (15) 8080-8089 doi:10.1021/acs.jpcc.1c00309
Tsuchida, Eiji, Choe, Yoong-Kee, Ohkubo, Takahiro (2015) An adaptive finite-element method for large-scale ab initio molecular dynamics simulations. Physical Chemistry Chemical Physics, 17 (47). 31444-31452 doi:10.1039/c5cp00320b
Tsuchida, Eiji (2016) An Efficient Time-Stepping Scheme for Ab Initio Molecular Dynamics Simulations. Journal of the Physical Society of Japan, 85 (8). 84801pp. doi:10.7566/jpsj.85.084801
Guzzo, T., Mandaliti, W., Nepravishta, R., Aramini, A., Bodo, E., Daidone, I., Allegretti, M., Topai, A., Paci, M. (2016) Conformational Change in the Mechanism of Inclusion of Ketoprofen in β-Cyclodextrin: NMR Spectroscopy, Ab Initio Calculations, Molecular Dynamics Simulations, and Photoreactivity. The Journal of Physical Chemistry B, 120 (41). 10668-10678 doi:10.1021/acs.jpcb.6b07913
McDonnell, Marshall T., Xu, Haixuan, Keffer, David J. (2016) Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol–Water Solution: Solvation Structure, Mechanism, and Kinetics. The Journal of Physical Chemistry B, 120 (23). 5223-5242 doi:10.1021/acs.jpcb.6b02445
Lutsyk, Valery, Plazinski, Wojciech (2024) Exploring Ring Conformation in Uronate Monosaccharides: Insights from Ab Initio Calculations and Classical Molecular Dynamics Simulations. The Journal of Physical Chemistry B, 128 (2) 472-491 doi:10.1021/acs.jpcb.3c06556
Ohkubo, Takahiro, Masuno, Atsunobu, Tsuchida, Eiji, Ohki, Shinobu (2024) Theoretical Insights into the 27Al NMR Parameters of Binary Aluminosilicate Glass and Their Relationship to the Atomic and Electronic Structure. The Journal of Physical Chemistry C, 128 (3) 1298-1311 doi:10.1021/acs.jpcc.3c06292
 
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