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Research Output

2012

Electronic structure theory: Present and future challenges

Hirata, S., Jan 1 2012, In : Theoretical Chemistry Accounts. 131, 1, 1071.

Research output: Contribution to journalArticle

Embedded fragmentation of vibrational energies

Sode, O. & Hirata, S., Nov 7 2012, In : Journal of Chemical Physics. 137, 17, 174104.

Research output: Contribution to journalArticle

Extensivity of energy and electronic and vibrational structure methods for crystals

Hirata, S., Keçeli, M., Ohnishi, Y. Y., Sode, O. & Yagi, K., May 1 2012, In : Annual Review of Physical Chemistry. 63, p. 131-153 23 p.

Research output: Contribution to journalReview article

Fragment and localized orbital methods in electronic structure theory

Beran, G. J. O. & Hirata, S., Jun 7 2012, In : Physical Chemistry Chemical Physics. 14, 21, p. 7559-7561 3 p.

Research output: Contribution to journalEditorial

It takes more than an imine: The role of the central atom on the electron-accepting ability of benzotriazole and benzothiadiazole oligomers

Patel, D. G., Feng, F., Ohnishi, Y. Y., Abboud, K. A., Hirata, S., Schanze, K. S. & Reynolds, J. R., Feb 8 2012, In : Journal of the American Chemical Society. 134, 5, p. 2599-2612 14 p.

Research output: Contribution to journalArticle

Optimized coordinates for anharmonic vibrational structure theories

Yagi, K., Keçeli, M. & Hirata, S., Nov 28 2012, In : Journal of Chemical Physics. 137, 20, 204118.

Research output: Contribution to journalArticle

Predicting properties of organic optoelectronic materials: Asymptotically corrected density functional study

Rajendran, A., Tsuchiya, T., Hirata, S. & Iordanov, T. D., Dec 13 2012, In : Journal of Physical Chemistry A. 116, 49, p. 12153-12162 10 p.

Research output: Contribution to journalArticle

Second-order many-body perturbation study of ice Ih

He, X., Sode, O., Xantheas, S. S. & Hirata, S., Nov 28 2012, In : Journal of Chemical Physics. 137, 20, 204505.

Research output: Contribution to journalArticle

Second-order many-body perturbation study of solid hydrogen fluoride under pressure

Sode, O. & Hirata, S., Jun 7 2012, In : Physical Chemistry Chemical Physics. 14, 21, p. 7765-7779 15 p.

Research output: Contribution to journalArticle

Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections

Hermes, M. R., Keeli, M. & Hirata, S., Jun 21 2012, In : Journal of Chemical Physics. 136, 23, 234109.

Research output: Contribution to journalArticle

Stochastic evaluation of second-order many-body perturbation energies

Willow, S. Y., Kim, K. S. & Hirata, S., Nov 28 2012, In : Journal of Chemical Physics. 137, 20, 204122.

Research output: Contribution to journalArticle

Thermodynamic limit of the energy density in a crystal

Hirata, S. & Ohnishi, Y. Y., Jun 7 2012, In : Physical Chemistry Chemical Physics. 14, 21, p. 7800-7808 9 p.

Research output: Contribution to journalArticle

2011

Conjugated polymers for pure UV light emission: Poly(meta-phenylenes)

Patel, D. G. Q., Ohnishi, Y. Y., Yang, Y., Eom, S. H., Farley, R. T., Graham, K. R., Xue, J., Hirata, S., Schanze, K. S. & Reynolds, J. R., Apr 15 2011, In : Journal of Polymer Science, Part B: Polymer Physics. 49, 8, p. 557-565 9 p.

Research output: Contribution to journalArticle

Hybrid coupled-cluster and perturbation method for extended systems of one-dimensional periodicity

Ohnishi, Y. Y. & Hirata, S., Sep 7 2011, In : Journal of Chemical Physics. 135, 9, 094108.

Research output: Contribution to journalArticle

Size-extensive vibrational self-consistent field method

Keçeli, M. & Hirata, S., Oct 7 2011, In : Journal of Chemical Physics. 135, 13, 134108.

Research output: Contribution to journalArticle

Size-extensive vibrational self-consistent field method.

Keçeli, M. & Hirata, S., Oct 7 2011, In : The Journal of chemical physics. 135, 13, p. 134108 1 p.

Research output: Contribution to journalArticle

Thermodynamic limit and size-consistent design

Hirata, S., Aug 1 2011, In : Theoretical Chemistry Accounts. 129, 6, p. 727-746 20 p.

Research output: Contribution to journalArticle

2010

Ab initio DFT - The seamless connection between WFT and DFT

Grabowski, I., Lotrich, V. & Hirata, S., Nov 10 2010, In : Molecular Physics. 108, 21-23, p. 3313-3322 10 p.

Research output: Contribution to journalArticle

Bridging quantum chemistry and solid-state physics

Hirata, S., Nov 10 2010, In : Molecular Physics. 108, 21-23, p. 3113-3124 12 p.

Research output: Contribution to journalArticle

Communications: Explicitly correlated second-order Møller-Plesset perturbation method for extended systems

Shiozaki, T. & Hirata, S., Apr 21 2010, In : Journal of Chemical Physics. 132, 15, 151101.

Research output: Contribution to journalArticle

Computational interstellar chemistry

Hirata, S., Fan, P. D., Head-Gordon, M., Kamiya, M., Keçeli, M., Lee, T. J., Shiozaki, T., Szczepanski, J., Vala, M., Valeev, E. F. & Yagi, K., Jan 1 2010, In : Astrophysics and Space Science Proceedings. 202569, p. 21-30 10 p.

Research output: Contribution to journalConference article

Eclectic Electron-Correlation Methods

Hirata, S., Shiozaki, T., Valeev, E. F. & Nooijen, M., Jan 1 2010, Challenges and Advances in Computational Chemistry and Physics. Springer, p. 191-217 27 p. (Challenges and Advances in Computational Chemistry and Physics; vol. 11).

Research output: Chapter in Book/Report/Conference proceedingChapter

First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the approximation

Kȩeli, M., Hirata, S. & Yagi, K., Jul 21 2010, In : Journal of Chemical Physics. 133, 3, 034110.

Research output: Contribution to journalArticle

First-principles theories for anharmonic lattice vibrations

Hirata, S., Kȩeli, M. & Yagi, K., Jul 21 2010, In : Journal of Chemical Physics. 133, 3, 034109.

Research output: Contribution to journalArticle

Logarithm second-order many-body perturbation method for extended systems

Ohnishi, Y. Y. & Hirata, S., Jul 21 2010, In : Journal of Chemical Physics. 133, 3, 034106.

Research output: Contribution to journalArticle

Second-order many-body perturbation study of solid hydrogen fluoride

Sode, O. & Hirata, S., Aug 26 2010, In : Journal of Physical Chemistry A. 114, 33, p. 8873-8877 5 p.

Research output: Contribution to journalArticle

2009

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO-, CH3+, and CH3

Keceli, M., Shiozaki, T., Yagi, K. & Hirata, S., Jan 2009, In : Molecular Physics. 107, 8-12, p. 1283-1301 19 p.

Research output: Contribution to journalArticle

Chapter 6 Explicitly Correlated Coupled-Cluster Methods

Shiozaki, T., Valeev, E. F. & Hirata, S., Sep 7 2009, Annual Reports in Computational Chemistry. Wheeler, R. (ed.). p. 131-148 18 p. (Annual Reports in Computational Chemistry; vol. 5).

Research output: Chapter in Book/Report/Conference proceedingChapter

Explicitly correlated combined coupled-cluster and perturbation methods

Shiozaki, T., Valeev, E. F. & Hirata, S., Aug 11 2009, In : Journal of Chemical Physics. 131, 4, 044118.

Research output: Contribution to journalArticle

Fast second-order many-body perturbation method for extended systems

Hirata, S. & Shimazaki, T., Aug 26 2009, In : Physical Review B - Condensed Matter and Materials Physics. 80, 8, 085118.

Research output: Contribution to journalArticle

First-principles quantum calculations on the infrared spectrum and vibrational dynamics of the guanine-cytosine base pair

Yagi, K., Karasawa, H., Hirata, S. & Hirao, K., Jul 13 2009, In : ChemPhysChem. 10, 9-10, p. 1442-1444 3 p.

Research output: Contribution to journalArticle

Higher-order explicitly correlated coupled-cluster methods

Shiozaki, T., Kamiya, M., Hirata, S. & Valeev, E. F., Feb 17 2009, In : Journal of Chemical Physics. 130, 5, 054101.

Research output: Contribution to journalArticle

On the validity of the born-oppenheimer separation and the accuracy of diagonal corrections in anharmonic molecular vibrations

Hirata, S., Miller, E. B., Ohnishi, Y. Y. & Yagi, K., Nov 12 2009, In : Journal of Physical Chemistry A. 113, 45, p. 12461-12469 9 p.

Research output: Contribution to journalArticle

Quantum chemistry of macromolecules and solids

Hirata, S., Oct 1 2009, In : Physical Chemistry Chemical Physics. 11, 38, p. 8397-8412 16 p.

Research output: Contribution to journalArticle

2008

Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FH F1

Hirata, S., Yagi, K., Ajith Perera, S., Yamazaki, S. & Hirao, K., Jun 13 2008, In : Journal of Chemical Physics. 128, 21, 214305.

Research output: Contribution to journalArticle

Equations of explicitly-correlated coupled-cluster methods

Shiozaki, T., Kamiya, M., Hirata, S. & Valeev, E. F., Jun 17 2008, In : Physical Chemistry Chemical Physics. 10, 23, p. 3358-3370 13 p.

Research output: Contribution to journalArticle

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

Shiozaki, T., Kamiya, M., Hirata, S. & Valeev, E. F., Sep 1 2008, In : Journal of Chemical Physics. 129, 7, 071101.

Research output: Contribution to journalArticle

Fast electron correlation methods for molecular clusters without basis set superposition errors

Kamiya, M., Hirata, S. & Valiev, M., Mar 3 2008, In : Journal of Chemical Physics. 128, 7, 074103.

Research output: Contribution to journalArticle

Predictive electronic and vibrational many-body methods for molecules and macromolecules

Hirata, S. & Yagi, K., Oct 23 2008, In : Chemical Physics Letters. 464, 4-6, p. 123-134 12 p.

Research output: Contribution to journalArticle

Single-Reference Methods for Excited States in Molecules and Polymers

Hirata, S., Fan, P. D., Shiozaki, T. & Shigeta, Y., Jan 1 2008, Challenges and Advances in Computational Chemistry and Physics. Springer, p. 15-64 50 p. (Challenges and Advances in Computational Chemistry and Physics; vol. 5).

Research output: Chapter in Book/Report/Conference proceedingChapter

Vibrational quasi-degenerate perturbation theory: Applications to fermi resonance in CO2, H2CO, and C6H6

Yagi, K., Hirata, S. & Hirao, K., Mar 28 2008, In : Physical Chemistry Chemical Physics. 10, 13, p. 1781-1788 8 p.

Research output: Contribution to journalArticle

2007

Active-space equation-of-motion coupled-cluster methods through quadruples for excited, ionized, and electron-attached states

Fan, P. D., Kamiya, M. & Hirata, S., May 1 2007, In : Journal of Chemical Theory and Computation. 3, 3, p. 1036-1046 11 p.

Research output: Contribution to journalArticle

Efficient configuration selection scheme for vibrational second-order perturbation theory

Yagi, K., Hirata, S. & Hirao, K., Aug 1 2007, In : Journal of Chemical Physics. 127, 3, 034111.

Research output: Contribution to journalArticle

Fermi resonance in CO2: A combined electronic coupled-cluster and vibrational configuration-interaction prediction

Rodriguez-Garcia, V., Hirata, S., Yagi, K., Hirao, K., Taketsugu, T., Schweigert, I. & Tasumi, M., Apr 8 2007, In : Journal of Chemical Physics. 126, 12, 124303.

Research output: Contribution to journalArticle

Grid-based numerical Hartree-Fock solutions of polyatomic molecules

Shiozaki, T. & Hirata, S., Oct 26 2007, In : Physical Review A - Atomic, Molecular, and Optical Physics. 76, 4, 040503.

Research output: Contribution to journalArticle

Higher-order equation-of-motion coupled-cluster methods for electron attachment

Kamiya, M. & Hirata, S., Apr 13 2007, In : Journal of Chemical Physics. 126, 13, 134112.

Research output: Contribution to journalArticle

High-order electron-correlation methods with scalar relativistic and spin-orbit corrections

Hirata, S., Yanai, T., Harrison, R. J., Kamiya, M. & Fan, P. D., Jan 25 2007, In : Journal of Chemical Physics. 126, 2, 024104.

Research output: Contribution to journalArticle