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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

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

Ab initio molecular crystal structures, spectra, and phase diagrams

Hirata, S., Gilliard, K., He, X., Li, J. & Sode, O., Sep 16 2014, In : Accounts of chemical research. 47, 9, p. 2721-2730 10 p.

Research output: Contribution to journalArticle

Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

Willow, S. Y., Salim, M. A., Kim, K. S. & Hirata, S., Sep 24 2015, In : Scientific reports. 5, 14358.

Research output: Contribution to journalArticle

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

Active-space coupled-cluster methods through connected quadruple excitations

Fan, P. D. & Hirata, S., Mar 20 2006, In : Journal of Chemical Physics. 124, 10, 104108.

Research output: Contribution to journalArticle

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

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

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

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

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

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

A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures

Li, J., Sode, O., Voth, G. A. & Hirata, S., Jan 1 2013, In : Nature communications. 4, 2647.

Research output: Contribution to journalArticle

Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods

Piecuch, P., Hirata, S., Kowalski, K., Fan, P. D. & Windus, T. L., Jan 1 2006, In : International Journal of Quantum Chemistry. 106, 1, p. 79-97 19 p.

Research output: Contribution to journalArticle

Automated symbolic algebra for quantum chemistry

Hirata, S., Oct 1 2006, In : Journal of Physics: Conference Series. 46, 1, p. 249-253 5 p., 036.

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

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

Charge-consistent redefinition of Fock integrals

Ohnishi, Y. Y. & Hirata, S., Jun 5 2012, In : Chemical Physics. 401, p. 152-156 5 p.

Research output: Contribution to journalArticle

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

Communication: Stochastic evaluation of explicitly correlated second-order many-body perturbation energy

Willow, S. Y., Zhang, J., Valeev, E. F. & Hirata, S., 2014, In : Journal of Chemical Physics. 140, 3, 031101.

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

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions

Nakano, M., Yoshikawa, T., Hirata, S., Seino, J. & Nakai, H., Nov 5 2017, In : Journal of Computational Chemistry. 38, 29, p. 2520-2527 8 p.

Research output: Contribution to journalArticle

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

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

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

Convergence acceleration of parallel monte carlo second-order many-body perturbation calculations using redundant walkers

Willow, S. Y., Hermes, M. R., Kim, K. S. & Hirata, S., Oct 8 2013, In : Journal of Chemical Theory and Computation. 9, 10, p. 4396-4402 7 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

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

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

Diagrammatic theories of anharmonic molecular vibrations

Hermes, M. A. R. & Hirata, S., Jan 1 2015, In : International Reviews in Physical Chemistry. 34, 1, p. 71-97 27 p.

Research output: Contribution to journalArticle

Dissociative recombination of vibrationally cold CH+3 and interstellar implications

Thomas, R. D., Kashperka, I., Vigren, E., Geppert, W. D., Hamberg, M., Larsson, M., Af Ugglas, M., Zhaunerchyk, V., Indriolo, N., Yagi, K., Hirata, S. & McCall, B. J., Oct 10 2012, In : Astrophysical Journal. 758, 1, 55.

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

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

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

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

Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel

Shigeta, Y., Hirao, K. & Hirata, S., Jan 1 2006, In : Physical Review A - Atomic, Molecular, and Optical Physics. 73, 1, 010502.

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

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

Explicit correlation factors

Johnson, C. M., Hirata, S. & Ten-no, S., Sep 1 2017, In : Chemical Physics Letters. 683, p. 247-252 6 p.

Research output: Contribution to journalArticle

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

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 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

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