High-Throughput Computational Screening of Two-Dimensional Semiconductors
Wang, Vei, Tang, Gang, Liu, Ya-Chao, Wang, Ren-Tao, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki, Nara, Jun, Geng, Wen Tong
Published in The journal of physical chemistry letters (22.12.2022)
Published in The journal of physical chemistry letters (22.12.2022)
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Journal Article
Engineering of Band Gap in Metal–Organic Frameworks by Functionalizing Organic Linker: A Systematic Density Functional Theory Investigation
Pham, Hung Q, Mai, Toan, Pham-Tran, Nguyen-Nguyen, Kawazoe, Yoshiyuki, Mizuseki, Hiroshi, Nguyen-Manh, Duc
Published in Journal of physical chemistry. C (06.03.2014)
Published in Journal of physical chemistry. C (06.03.2014)
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Journal Article
Kinetic origin of divergent decompression pathways in silicon and germanium
Wang, Jian-Tao, Chen, Changfeng, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki
Published in Physical review letters (15.04.2013)
Published in Physical review letters (15.04.2013)
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Journal Article
Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?
Nemykin, Victor N, Hadt, Ryan G, Belosludov, Rodion V, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.12.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.12.2007)
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Journal Article
A theoretical study of the effects of transition metal dopants on the adsorption and dissociation of hydrogen on nickel clusters
Venkataramanan, Natarajan Sathiyamoorthy, Suvitha, Ambigapathy, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki
Published in International journal of quantum chemistry (05.08.2013)
Published in International journal of quantum chemistry (05.08.2013)
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Journal Article
Onion-like carbon as dopant/modification-free electrocatalyst for [VO]2+/[VO2]+ redox reaction: Performance-control mechanism
Ko, Young-Jin, Choi, Keunsu, Kim, Jun-Yong, Kim, Inho, Jeong, Doo Seok, Choi, Heon-Jin, Mizuseki, Hiroshi, Lee, Wook-Seong
Published in Carbon (New York) (01.02.2018)
Published in Carbon (New York) (01.02.2018)
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Journal Article
Theoretical investigation on the alkali-metal doped BN fullerene as a material for hydrogen storage
Venkataramanan, Natarajan Sathiyamoorthy, Belosludov, Rodion Vladimirovich, Note, Ryunosuke, Sahara, Ryoji, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki
Published in Chemical physics (25.11.2010)
Published in Chemical physics (25.11.2010)
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Journal Article
Stability and Composition of Helium Hydrates Based on Ices Ih and II at Low Temperatures
Belosludov, Rodion V, Bozhko, Yulia Y, Subbotin, Oleg S, Belosludov, Vladimir R, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki, Fomin, Vasily M
Published in Journal of physical chemistry. C (06.02.2014)
Published in Journal of physical chemistry. C (06.02.2014)
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Journal Article
Modular, Homochiral, Porous Coordination Polymers: Rational Design, Enantioselective Guest Exchange Sorption and Ab Initio Calculations of Host-Guest Interactions
Dybtsev, Danil N., Yutkin, Maxim P., Samsonenko, Denis G., Fedin, Vladimir P., Nuzhdin, Alexey L., Bezrukov, Andrey A., Bryliakov, Konstantin P., Talsi, Evgeniy P., Belosludov, Rodion V., Mizuseki, Hiroshi, Kawazoe, Yoshiyuki, Subbotin, Oleg S., Belosludov, Vladimir R.
Published in Chemistry : a European journal (10.09.2010)
Published in Chemistry : a European journal (10.09.2010)
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