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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

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

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

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

1999

Configuration interaction singles, time-dependent Hartree-Fock, and time-dependent density functional theory for the electronic excited states of extended systems

Hirata, S., Head-Gordon, M. & Bartlett, R. J., Dec 22 1999, In : Journal of Chemical Physics. 111, 24, p. 10774-10786 13 p.

Research output: Contribution to journalArticle

Exact exchange treatment for molecules in finite-basis-set kohn-sham theory

Ivanov, S., Hirata, S. & Bartlett, R. J., Jan 1 1999, In : Physical review letters. 83, 26, p. 5455-5458 4 p.

Research output: Contribution to journalArticle

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

2000

High-order coupled-cluster calculations through connected octuple excitations

Hirata, S. & Bartlett, R. J., Apr 28 2000, In : Chemical Physics Letters. 321, 3-4, p. 216-224 9 p.

Research output: Contribution to journalArticle

High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states

Hirata, S., Nooijen, M. & Bartlett, R. J., Aug 18 2000, In : Chemical Physics Letters. 326, 3-4, p. 255-262 8 p.

Research output: Contribution to journalArticle

High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states

Hirata, S., Nooijen, M. & Bartlett, R. J., Oct 6 2000, In : Chemical Physics Letters. 328, 4-6, p. 459-468 10 p.

Research output: Contribution to journalArticle

Many-body Green's-function calculations on the electronic excited states of extended systems

Hirata, S. & Bartlett, R. J., May 1 2000, In : Journal of Chemical Physics. 112, 17, p. 7339-7344 6 p.

Research output: Contribution to journalArticle

Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package

Kong, J., White, C. A., Krylov, A. I., Sherrill, D., Adamson, R. D., Furlani, T. R., Lee, M. S., Lee, A. M., Gwaltney, S. R., Adams, T. R., Ochsenfeld, C., Gilbert, A. T. B., Kedziora, G. S., Rassolov, V. A., Maurice, D. R., Nair, N., Shao, Y., Besley, N. A., Maslen, P. E., Dombroski, J. P. & 16 others, Daschel, H., Zhang, W., Korambath, P. P., Baker, J., Byrd, E. F. C., Van Voorhis, T., Oumi, M., Hirata, S. O., Hsu, C. P., Ishikawa, N., Florian, J., Warshel, A., Johnson, B. G., Gill, P. M. W., Head-Gordon, M. & Pople, J. A., Dec 2000, In : Journal of Computational Chemistry. 21, 16, p. 1532-1548 17 p.

Research output: Contribution to journalArticle

2001

A crystalline orbital study of polydiacetylenes

Tobita, M., Hirata, S. & Bartlett, R. J., May 22 2001, In : Journal of Chemical Physics. 114, 20, p. 9130-9141 12 p.

Research output: Contribution to journalArticle

Can optimized effective potentials be determined uniquely?

Hirata, S., Ivanov, S., Grabowski, I., Bartlett, R. J., Burke, K. & Talman, J. D., Jul 22 2001, In : Journal of Chemical Physics. 115, 4, p. 1635-1649 15 p.

Research output: Contribution to journalArticle

Excitation energies from time-dependent density functional theory for linear polyene oligomers: butadiene to decapentaene

Hsu, C. P., Hirata, S. & Head-Gordon, M., Jan 18 2001, In : Journal of Physical Chemistry A. 105, 2, p. 451-458 8 p.

Research output: Contribution to journalArticle

Highly accurate treatment of electron correlation in polymers: Coupled-cluster and many-body perturbation theories

Hirata, S., Grabowski, I., Tobita, M. & Bartlett, R. J., Sep 21 2001, In : Chemical Physics Letters. 345, 5-6, p. 475-480 6 p.

Research output: Contribution to journalArticle

Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis

Hirata, S., Nooijen, M., Grabowski, I. & Bartlett, R. J., Mar 1 2001, In : Journal of Chemical Physics. 114, 9, p. 3919-3928 10 p.

Research output: Contribution to journalArticle

2002

Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

Grabowski, I., Hirata, S., Ivanov, S. & Bartlett, R. J., Mar 15 2002, In : Journal of Chemical Physics. 116, 11, p. 4415-4425 11 p.

Research output: Contribution to journalArticle

Finite-basis-set optimized effective potential exchange-only method

Ivanov, S., Hirata, S. & Barlett, R. J., Jan 22 2002, In : Journal of Chemical Physics. 116, 4, p. 1269-1276 8 p.

Research output: Contribution to journalArticle

Preresonance Raman spectrum of the C13H9 fluorene-like radical

Szczepanski, J., Banisaukas, J., Vala, M., Hirata, S. & Wiley, W. R., Aug 1 2002, In : Journal of Physical Chemistry A. 106, 30, p. 6935-6940 6 p.

Research output: Contribution to journalArticle

Time-dependent density functional theory employing optimized effective potentials

Hirata, S., Ivanov, S., Grabowski, I. & Bartlett, R. J., Apr 15 2002, In : Journal of Chemical Physics. 116, 15, p. 6468-6481 14 p.

Research output: Contribution to journalArticle

Vibrational and electronic spectroscopy of the fluorene cation

Szczepanski, J., Banisaukas, J., Vala, M., Hirata, S., Bartlett, R. J. & Head-Gordon, M., Jan 10 2002, In : Journal of Physical Chemistry A. 106, 1, p. 63-73 11 p.

Research output: Contribution to journalArticle

2003

A New, Self-Contained Asymptotic Correction Scheme to Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

Hirata, S., Zhan, C. G., Aprà, E., Windus, T. L. & Dixon, D. A., Nov 27 2003, In : Journal of Physical Chemistry A. 107, 47, p. 10154-10158 5 p.

Research output: Contribution to journalArticle

Connections between second-order Görling-Levy and many-body perturbation approaches in density functional theory

Ivanov, S., Hirata, S., Grabowski, I. & Bartlett, R. J., Jan 8 2003, In : Journal of Chemical Physics. 118, 2, p. 461-470 10 p.

Research output: Contribution to journalArticle

Local electronic excitation mechanism for nanofabrication of polydiacetylene molecular wire

Asai, Y., Hirata, S. & Yamashita, K., Dec 1 2003, In : Journal of the Physical Society of Japan. 72, 12, p. 3286-3290 5 p.

Research output: Contribution to journalArticle

NWChem: New functionality

Windus, T. L., Bylaska, E. J., Dupuis, M., Hirata, S., Pollack, L., Smith, D. M., Straatsma, T. P. & Aprà, E., Dec 1 2003, In : Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2660, p. 168-177 10 p.

Research output: Contribution to journalArticle

Time-dependent density functional study of the electronic excited states of polycyclic aromatic hydrocarbon radical ions

Hirata, S., Head-Gordon, M., Szczepanski, J. & Vala, M., Jun 19 2003, In : Journal of Physical Chemistry A. 107, 24, p. 4940-4951 12 p.

Research output: Contribution to journalArticle

UTChem - A program for ab initio quantum chemistry

Yanai, T., Nakano, H., Nakajima, T., Tsuneda, T., Hirata, S., Kawashima, Y., Nakao, Y., Kamiya, M., Sekino, H. & Hirao, K., Dec 1 2003, In : Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2660, p. 84-95 12 p.

Research output: Contribution to journalArticle

Vibrational and electronic spectroscopy of acenaphthylene and its cation

Banisaukas, J., Szczepanski, J., Eyler, J., Vala, M., Hirata, S., Head-Gordon, M., Oomens, J., Meijer, G. & Von Helden, G., Feb 13 2003, In : Journal of Physical Chemistry A. 107, 6, p. 782-793 12 p.

Research output: Contribution to journalArticle

2004

Combined coupled-cluster and many-body perturbation theories

Hirata, S., Fan, P. D., Auer, A. A., Nooijen, M. & Piecuch, P., Dec 22 2004, In : Journal of Chemical Physics. 121, 24, p. 12197-12207 11 p.

Research output: Contribution to journalArticle

Coupled-cluster singles and doubles for extended systems

Hirata, S., Podeszwa, R., Tobita, M. & Bartlett, R. J., Feb 8 2004, In : Journal of Chemical Physics. 120, 6, p. 2581-2592 12 p.

Research output: Contribution to journalArticle

Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: Applications to diatomic and triatomic hydrides

Hirata, S., Yanai, T., De Jong, W. A., Nakajima, T. & Hirao, K., Feb 15 2004, In : Journal of Chemical Physics. 120, 7, p. 3297-3310 14 p.

Research output: Contribution to journalArticle

Vibrational and electronic absorption spectroscopy of 2,3-benzofluorene and its cation

Banisaukas, J., Szczepanski, J., Vala, M. & Hirata, S., Apr 29 2004, In : Journal of Physical Chemistry A. 108, 17, p. 3713-3722 10 p.

Research output: Contribution to journalArticle

2005

Active-space coupled-cluster study of electronic states of Be 3

Kowalski, K., Hirata, S., Włoch, M., Piecuch, P. & Windus, T. L., Dec 1 2005, In : Journal of Chemical Physics. 123, 7, 074319.

Research output: Contribution to journalArticle

Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities

Hirata, S., Ivanov, S., Bartlett, R. J. & Grabowski, I., Mar 1 2005, In : Physical Review A - Atomic, Molecular, and Optical Physics. 71, 3, 032507.

Research output: Contribution to journalArticle

Fast electron correlation methods for molecular clusters in the ground and excited states

Hirata, S., Valiev, M., Dupuis, M., Xantheas, S. S., Sugiki, S. & Sekino, H., Aug 10 2005, In : Molecular Physics. 103, 15-16, p. 2255-2265 11 p.

Research output: Contribution to journalArticle

Improving the performance of direct coupled cluster analytical gradients algorithms

Perera, S. A., Rozyczko, P. B., Bartlett, R. J. & Hirata, S., Aug 10 2005, In : Molecular Physics. 103, 15-16, p. 2081-2083 3 p.

Research output: Contribution to journalArticle

Synthesis of high-performance parallel programs for a class of Ab Initio quantum chemistry models

Baumgartner, G., Auer, A., Bernholdt, D. E., Bibireata, A., Choppella, V., Cociorva, D., Gao, X., Harrison, R. J., Hirata, S., Krishnamoorthy, S., Krishnan, S., Lam, C. C., Lu, Q., Nooijen, M., Pitzer, R. M., Ramanujam, J., Sadayappan, P. & Sibiryakov, A., Feb 2005, In : Proceedings of the IEEE. 93, 2, p. 276-291 16 p.

Research output: Contribution to journalArticle

The exchange-correlation potential in ab initio density functional theory

Bartlett, R. J., Grabowski, I., Hirata, S. & Ivanov, S., Aug 8 2005, In : Journal of Chemical Physics. 122, 3, 034104.

Research output: Contribution to journalArticle