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Journal Articles

A Theoretical investigation on the intermolecular potential curve between ruthenium tetroxide and NO$$_{rm X}$$ (X = 1, 2)

Kido, Kentaro

International Journal of Quantum Chemistry, 121(21), p.e26781_1 - e26781_15, 2021/11

https://doi.org/10.1002/qua.26781
 Times Cited Count：1 Percentile：12.26(Chemistry, Physical)

Journal Articles

Ab initio path integral simulation of AgOH(H$$_2$$O)

Koizumi, Akihito*; Suzuki, Kimichi*; Shiga, Motoyuki; Tachikawa, Masanori*

International Journal of Quantum Chemistry, 112(1), p.136 - 139, 2012/01

https://doi.org/10.1002/qua.23174
 Times Cited Count：0 Percentile：0.00(Chemistry, Physical)

Ab initio path integral molecular dynamics simulation of MOH(H$$_2$$O) (M= Cu, Ag, and Au) clusters has been carried out to analyze how the hydrogen-bonded proton can be affected by the counter noble metal cation. The CuOH(H$$_2$$O) cluster forms no hydrogen bonded structure even for the static equilibrium structures. Contrary to our previous paper of hydrated alkali metal hydroxide clusters, proton transferred distribution was not observed because of the high potential barrier heights of MOH(H$$_2$$O).

Journal Articles

High thermoelectric performance of metal-substituted samples of $$alpha$$-Fe$$_{2}$$O$$_{3}$$ and computation of their electronic structures by the DV-X$$alpha$$ method

Sugihara, Sunao*; Suzuki, Chikashi; Kameya, Ryohei*

International Journal of Quantum Chemistry, 109(12), p.2788 - 2792, 2009/10

https://doi.org/10.1002/qua.22282
 Times Cited Count：3 Percentile：22.31(Chemistry, Physical)

no abstracts in English

Journal Articles

Calculation of the electronic structure of AmO$$_{2}$$ and Pr$$_{6}$$O$$_{11}$$ for XANES analysis with redox property

Suzuki, Chikashi; Nishi, Tsuyoshi; Nakada, Masami; Akabori, Mitsuo; Hirata, Masaru; Kaji, Yoshiyuki

International Journal of Quantum Chemistry, 109(12), p.2744 - 2752, 2009/05

https://doi.org/10.1002/qua.22191
 Times Cited Count：5 Percentile：32.27(Chemistry, Physical)

no abstracts in English

Journal Articles

Ab initio calculations for the N($$^{2}$$D)+CH$$_{4}$$ reaction; Does the N($$^{2}$$D) atom really insert into CH bonds of alkane molecules?

Takayanagi, Toshiyuki; Kurosaki, Yuzuru; Yokoyama, Keiichi

International Journal of Quantum Chemistry, 79(3), p.190 - 197, 2000/09

https://doi.org/10.1002/1097-461X(2000)79:3<190::AID-QUA4>3.0.CO;2-0
 Times Cited Count：11 Percentile：49.22(Chemistry, Physical)

no abstracts in English

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