Theoretical Design of a New Optical Durable Molecular Switch von Mori, Hirotoshi, Miyoshi, Eisaku

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The Hydrogen Bond of the One-Dimensional Assembled Complex [Ni(2,2′-biimidazole)2]: The Effect of Transition Metals on the Hydrogen Bond von Mori, Hirotoshi, Miyoshi, Eisaku

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CASSCF and CASPT2 calculations for lanthanide trihalides LnX3 using model core potentials von Tsukamoto, Shinya, Mori, Hirotoshi, Tatewaki, Hiroshi, Miyoshi, Eisaku

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Inner-valence states of N2+ and the dissociation dynamics studied by threshold photoelectron spectroscopy and configuration interaction calculation von Aoto, Tomohiro, Ito, Kenji, Hikosaka, Yasumasa, Shibasaki, Akihiro, Hirayama, Ryo, Yamamono, Norifumi, Miyoshi, Eisaku

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Electronic band structure calculations on thin films of the L21 full Heusler alloys X2YSi (X, Y = Mn, Fe, and Co): Toward spintronic materials von Mori, Hirotoshi, Odahara, Yosuke, Shigyo, Daisuke, Yoshitake, Tsuyoshi, Miyoshi, Eisaku

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Revised model core potentials for third-row transition–metal atoms from Lu to Hg von Mori, Hirotoshi, Ueno-Noto, Kaori, Osanai, You, Noro, Takeshi, Fujiwara, Takayuki, Klobukowski, Mariusz, Miyoshi, Eisaku

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Experimental and Theoretical Approaches Toward Anion-Responsive Tripod-Lanthanide Complexes: Mixed-Donor Ligand Effects on Lanthanide Complexation and Luminescence Sensing Profiles von Kataoka, Yumiko, Paul, Dharam, Miyake, Hiroyuki, Yaita, Tsuyoshi, Miyoshi, Eisaku, Mori, Hirotoshi, Tsukamoto, Shinya, Tatewaki, Hiroshi, Shinoda, Satoshi, Tsukube, Hiroshi

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Relativistic correlating basis sets for lanthanide atoms from Ce to Lu von Sekiya, Masahiro, Noro, Takeshi, Miyoshi, Eisaku, Osanai, You, Koga, Toshikatsu

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A theoretical study on the ionization of CO2 and CS2 with analysis of the vibrational structure of the photoelectron spectra von Takeshita, Kouichi, Shida, Norihiro, Miyoshi, Eisaku

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Theoretical Study on the Conductance of Benzene Clusters in the π-Stack Direction von Mine, Masaki, Tsutsui, Tetsuo, Miyoshi, Eisaku

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Relativistic correlating basis sets for the sixth-period d-block atoms from Lu to Hg von Osanai, You, Noro, Takeshi, Miyoshi, Eisaku, Sekiya, Masahiro, Koga, Toshikatsu

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Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion von Fujiwara, Takayuki, Mochizuki, Yuji, Komeiji, Yuto, Okiyama, Yoshio, Mori, Hirotoshi, Nakano, Tatsuya, Miyoshi, Eisaku

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4f-in-core model core potentials for trivalent lanthanides von Fujiwara, Takayuki, Mori, Hirotoshi, Mochizuki, Yuji, Osanai, You, Miyoshi, Eisaku

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Classical trajectory calculations of intramolecular vibrational energy redistribution. II. Phenol-water complex von Yamamoto, Norifumi, Miyoshi, Eisaku

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Theoretical study of adsorption of SO2 on Ni(111) and Cu(111) surfaces von SAKAI, Yoshiko, KOYANAGI, Mika, MOGI, Koichi, MIYOSHI, Eisaku

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Relativistic correlating basis sets for the main group elements from Cs to Ra von Noro, Takeshi, Sekiya, Masahiro, Osanai, You, Miyoshi, Eisaku, Koga, Toshikatsu

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Model potentials for main group elements Li through Rn von Sakai, Yoshiko, Miyoshi, Eisaku, Klobukowski, Mariusz, Huzinaga, Sigeru

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A theoretical study of strong anharmonic coupling between OH stretching and bending modes in phenol–water cationic complex von Yamamoto, Norifumi, Shida, Norihiro, Miyoshi, Eisaku

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Inner-valence states of O2+ and dissociation dynamics studied by threshold photoelectron spectroscopy and a configuration interaction calculation von Hikosaka, Yasumasa, Aoto, Tomohiro, Hall, Richard I., Ito, Kenji, Hirayama, Ryo, Yamamoto, Norifumi, Miyoshi, Eisaku

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Model Core Potential and All-Electron Studies of Molecules Containing Rare Gas Atoms von Fitzsimmons, Amelia, Mori, Hirotoshi, Miyoshi, Eisaku, Klobukowski, Mariusz

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