19952020

Research output per year

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Research Output

1999

Time-dependent density functional theory within the Tamm-Dancoff approximation

Hirata, S. & Head-Gordon, M., Dec 3 1999, In : Chemical Physics Letters. 314, 3-4, p. 291-299 9 p.

Research output: Contribution to journalArticle

1998

Analytical energy gradients in second-order Møller-Plesset perturbation theory for extended systems

Hirata, S. & Iwata, S., Dec 1 1998, In : Journal of Chemical Physics. 109, 11, p. 4147-4155 9 p.

Research output: Contribution to journalArticle

Analytical second derivatives in ab initio Hartree-Fock crystal orbital theory of polymers

Hirata, S. & Iwata, S., Sep 28 1998, In : Journal of Molecular Structure: THEOCHEM. 451, 1-2, p. 121-134 14 p.

Research output: Contribution to journalArticle

Density functional crystal orbital study on the normal vibrations and phonon dispersion curves of all-trans polyethylene

Hirata, S. & Iwata, S., May 8 1998, In : Journal of Chemical Physics. 108, 18, p. 7901-7908 8 p.

Research output: Contribution to journalArticle

1997

Density functional crystal orbital study on the normal vibrations of polyacetylene and polymethineimine

Hirata, S. & Iwata, S., Dec 15 1997, In : Journal of Chemical Physics. 107, 23, p. 10075-10084 10 p.

Research output: Contribution to journalArticle

1996

Inelastic neutron scattering from trans-polyacetylene

Hirata, S., Torii, H., Furukawa, Y., Tasumi, M. & Tomkinson, J., Oct 18 1996, In : Chemical Physics Letters. 261, 3, p. 241-245 5 p.

Research output: Contribution to journalArticle

Stereostructural and Vibrational Analyses of cis-Polyacetylene Based on Density Functional Calculations of Oligoenes

Hirata, S., Torii, H. & Tasumi, M., Nov 1996, In : Bulletin of the Chemical Society of Japan. 69, 11, p. 3089-3106 18 p.

Research output: Contribution to journalArticle

1995

Vibrational analyses of trans-polyacetylene based on ab initio second-order Møller-Plesset perturbation calculations of trans-oligoenes

Hirata, S., Torii, H. & Tasumi, M., Jan 1 1995, In : The Journal of Chemical Physics. 103, 20, p. 8964-8979 16 p.

Research output: Contribution to journalArticle