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- Terumasa Tadano, Yoshihiro Gohda, Shinji Tsuneyuki
- Journal of physics. Condensed matter : anâ€¦
- 2014

A systematic method to calculate anharmonic force constants of crystals is presented. The method employs the direct-method approach, where anharmonic force constants are extracted from the trajectoryâ€¦ (More)

- Terumasa Tadano, Yoshihiro Gohda, Shinji Tsuneyuki
- Physical review letters
- 2015

We investigate the role of rattling guest atoms on the lattice thermal conductivity of a type-I clathrate Ba_{8}Ga_{16}Ge_{30} by first-principles lattice dynamics. Comparing phonon properties ofâ€¦ (More)

- Ryosuke Akashi, Wataru Sano, Ryotaro Arita, Shinji Tsuneyuki
- Physical review letters
- 2016

We theoretically give an infinite number of metastable crystal structures for the superconducting sulfur hydride H_{x}S under pressure. Previously predicted crystalline phases of H_{2}S and H_{3}Sâ€¦ (More)

- Tomoki Kobori, Keitaro Sodeyama, Takao Otsuka, Yoshitaka Tateyama, Shinji Tsuneyuki
- The Journal of chemical physics
- 2013

The fragment molecular orbital (FMO)-linear combination of molecular orbitals (LCMO) method incorporates as an efficient post-process calculation of one-electron orbitals of the whole system afterâ€¦ (More)

- Satoshi Muratsugu, Keitaro Sodeyama, +5 authors Hiroshi Nishihara
- Journal of the American Chemical Society
- 2009

We synthesized a dithiolato-bridged heterometal trinuclear complex [{(eta(5)-C(5)Me(5))Rh(S(2)C(6)H(4))}(2)Mo(CO)(2)] (1) in which two rhodadithiolene complex units are bridged by a Mo(CO)(2) moiety.â€¦ (More)

- Masayuki Ochi, Yoshiyuki Yamamoto, Ryotaro Arita, Shinji Tsuneyuki
- The Journal of chemical physics
- 2016

We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC methodâ€¦ (More)

- Masayuki Ochi, Keitaro Sodeyama, Shinji Tsuneyuki
- The Journal of chemical physics
- 2014

Based on the random-phase approximation and the transcorrelated (TC) method, we optimize the Jastrow factor together with one-electron orbitals in the Slater determinant in the correlated waveâ€¦ (More)

- Masashi Nagao, Hirobumi Umeyama, +4 authors Shinji Tsuneyuki
- Journal of the American Chemical Society
- 2004

We report the direct observation of a precursor state for the cycloaddition reaction (the di-sigma bond formation) of ethylene on Si(100)c(4 x 2) using high-resolution electron energy lossâ€¦ (More)

- Kazuhiro Oguchi, Masashi Nagao, +6 authors Shinji Tsuneyuki
- Journal of the American Chemical Society
- 2007

We investigated the adsorption states of 2-methylpropene and propene on Si(100)c(4 x 2) using low-temperature scanning tunneling microscopy. We have found that regioselective cycloaddition reactionsâ€¦ (More)

- Nobuya Sato, Ryosuke Akashi, Shinji Tsuneyuki
- The Journal of chemical physics
- 2017

A series of unsynthesized perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs) are investigated by the density functional calculations. These oxyhydrides are stable in the sense of theâ€¦ (More)