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Integrated Ferroelectrics
An International Journal
Volume 100, 2008 - Issue 1
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Original Articles

MULTI-COMPONENT FIRST-PRINCIPLES CALCULATION ON ISOTOPE EFFECT IN HYDROGEN-BONDED DIELECTRIC MATERIALS K3H(SO4)2 AND K3D(SO4)2

MASANORI TACHIKAWA Quantum Chemistry Division, Graduate School of Science, Yokohama-city University, Seto 22-2, Kanazawa-ku, Yokohama, 236-0027, Japan; CREST, Japan Science and Technology Agency, Honcho 4-1-8, Kawaguchi, Saitama, 332-0012, Japan
Pages 72-78 | Received 12 Sep 2008, Published online: 20 Sep 2010

Citations (9)

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Félix Moncada, Sergio A. González & Andrés Reyes. (2010) First principles investigation of hydrogen isotope effects in [XSO4–H–SO4X]− (X = H, K) complexes. Molecular Physics 108:11, pages 1545-1552.
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Articles from other publishers (8)

Kaichi Yamamoto, Yusuke Kanematsu, Umpei Nagashima, Akira Ueda, Hatsumi Mori & Masanori Tachikawa. (2017) Multicomponent DFT study of geometrical H/D isotope effect on hydrogen-bonded organic conductor, κ-H 3 (Cat EDT-ST) 2. Chemical Physics Letters 674, pages 168-172.
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Kaichi Yamamoto, Yusuke Kanematsu, Umpei Nagashima, Akira Ueda, Hatsumi Mori & Masanori Tachikawa. (2016) Theoretical study of the H/D isotope effect on phase transition of hydrogen-bonded organic conductor κ-H 3 (Cat-EDT-TTF) 2 . Physical Chemistry Chemical Physics 18:43, pages 29673-29680.
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Akira UEDA & Hatsumi MORI. (2016) Interplay between Hydrogen Bonds and π-Electron System:Development of Novel Organic Conductors andTheir Hydrogen/Deuterium Isotope Effect. Journal of Computer Chemistry, Japan 15:5, pages 163-169.
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Akira Ueda, Akari Hatakeyama, Masaya Enomoto, Reiji Kumai, Youichi Murakami & Hatsumi Mori. (2015) Modulation of a Molecular π‐Electron System in a Purely Organic Conductor that Shows Hydrogen‐Bond‐Dynamics‐Based Switching of Conductivity and Magnetism. Chemistry – A European Journal 21:42, pages 15020-15028.
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Akira Ueda, Shota Yamada, Takayuki Isono, Hiromichi Kamo, Akiko Nakao, Reiji Kumai, Hironori Nakao, Youichi Murakami, Kaoru Yamamoto, Yutaka Nishio & Hatsumi Mori. (2014) Hydrogen-Bond-Dynamics-Based Switching of Conductivity and Magnetism: A Phase Transition Caused by Deuterium and Electron Transfer in a Hydrogen-Bonded Purely Organic Conductor Crystal. Journal of the American Chemical Society 136:34, pages 12184-12192.
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Mohammad Goli & Shant Shahbazian. (2012) The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations. Theoretical Chemistry Accounts 131:5.
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Yasuteru Shigeta. (2009) Molecular Theory Including Quantum Effects and Thermal Fluctuations. Bulletin of the Chemical Society of Japan 82:11, pages 1323-1340.
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Taro Udagawa & Masanori Tachikawa. (2009) Theoretical analysis of H/D geometric isotope effect on adenine–thymine base pair using multi-component molecular orbital method. Journal of Molecular Structure: THEOCHEM 912:1-3, pages 63-66.
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