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"Ab initio potential energy surface for vibrational state calculations of H2CO"
Kiyoshi Yagi,Chikako Oyanagi,Tetsuya Taketsugu,and Kimihiko Hirao
J.Chem.Phys.,118,1653-1660(2003).
"Theoretical study on the potential energy surfaces of CaNC and CaCN"
Keisaku Ishii,Tetsuya Taketsugu,and Tsuneo Hirano
Chem.Phys.Lett.,374,506-512(2003).
"Tunneling splitting in polyatomic molecules: Application to Malonaldehyde"
Gennady V.Mil'nikov,Kiyoshi Yagi,Tetsuya Taketsugu,Hiroki Nakamura,and Kimihiko Hirao
J.Chem.Phys.,119,10-13(2003).
"Theoretical determination of the spin-rovibronic spectrum of the A2Π←X2Σ electronic transition of MgNC
Tetsuya Taketsugu,Keisaku Ishii,and Stuart Carter
Chem.Phys.Lett.,380,213-222(2003).
"Ab initio study of rearrangements between C60 fullerenes"
Yuko Kumeda,David Wales
Chem.Phys.Lett.374,125-131(2003).
"Theoretical studyof Ng-NiCO(Ng=Ar,Ne,He)"
Yuriko Ono and Tetsuya Taketsugu
Chem.Phys.Lett.,385,85-91(2004).
"Simple and accurate method to evaluate tunneling splitting in polyatomic molecules"
Gennady V.Mil'nikov,Kiyoshi Yagi,Tetsuya Taketsugu,Hiroki Nakamura,and Kimihiko Hirao
J.Chem.Phys.,120,5036-5045(2004).
"An ab initio study on tunneling splittings in the water dimer"
Yumiko Watanabe,Tetsuya Taketsugu,and David J.Wales
J.Chem.Phys.,120,5993-5999(2004).
"Theoretical study of Ng-NiN2(Ng=Ar,Ne,He)"
Yuriko Ono and Tetsuya Taketsugu
J.Chem.Phys.,120,6035-6040(2004).
"Ab initio direct trajectory simulation with nonadiabatic transitions on the dissociative recombination reaction
of HCNH+ + e- → HNC/HCN + H"
Tetsuya Taketsugu,Asami Tajima,Keisaku Ishii,and Tsuneo Hirano
Astrophys.J.,in press.
"The effect of spin-orbit coupling on fast neutral chemical reaction O(3P)+CH3→CH3O"
Kiyoshi Yagi,Toshiyuki Takayanagi,Tetsuya Taketsugu and Kimihiko Hirao
J.Chem.Phys.,in press.
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