| Year |
Citation |
Score |
| 2023 |
Hirata S, Shigeta Y, Xantheas SS, Bartlett RJ. Helical Organic and Inorganic Polymers. The Journal of Physical Chemistry. B. PMID 37018238 DOI: 10.1021/acs.jpcb.3c00620 |
0.52 |
|
| 2022 |
Cruz JC, Garza J, Yanai T, Hirata S. Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method. The Journal of Chemical Physics. 156: 224102. PMID 35705393 DOI: 10.1063/5.0091973 |
0.643 |
|
| 2020 |
Doran AE, Hirata S. Convergence acceleration of Monte Carlo many-body perturbation methods by direct sampling. The Journal of Chemical Physics. 153: 104112. PMID 32933294 DOI: 10.1063/5.0020583 |
0.356 |
|
| 2020 |
Doran AE, Hirata S. Convergence acceleration of Monte Carlo many-body perturbation methods by using many control variates. The Journal of Chemical Physics. 153: 094108. PMID 32891095 DOI: 10.1063/5.0020584 |
0.349 |
|
| 2020 |
Hirata S, Jha PK. Finite-temperature many-body perturbation theory in the grand canonical ensemble. The Journal of Chemical Physics. 153: 014103. PMID 32640814 DOI: 10.1063/5.0009679 |
0.412 |
|
| 2020 |
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Hirata S, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997 |
0.788 |
|
| 2020 |
Jha PK, Hirata S. Finite-temperature many-body perturbation theory in the canonical ensemble. Physical Review. E. 101: 022106. PMID 32168663 DOI: 10.1103/Physreve.101.022106 |
0.407 |
|
| 2020 |
Kunitsa AA, Hirata S. Grid-based diffusion Monte Carlo for fermions without the fixed-node approximation. Physical Review. E. 101: 013311. PMID 32069646 DOI: 10.1103/Physreve.101.013311 |
0.351 |
|
| 2019 |
Doran AE, Hirata S. Monte Carlo Second- and Third-Order Many-Body Green's Function Methods with Frequency-Dependent, Non-Diagonal Self-Energy. Journal of Chemical Theory and Computation. PMID 31580066 DOI: 10.1021/Acs.Jctc.9B00693 |
0.41 |
|
| 2019 |
Rai P, Sargsyan K, Najm H, Hirata S. Sparse low rank approximation of potential energy surfaces with applications in estimation of anharmonic zero point energies and frequencies Journal of Mathematical Chemistry. 57: 1732-1754. DOI: 10.1007/S10910-019-01034-Z |
0.428 |
|
| 2018 |
Johnson CM, Doran AE, Ten-No SL, Hirata S. Monte Carlo explicitly correlated many-body Green's function theory. The Journal of Chemical Physics. 149: 174112. PMID 30409017 DOI: 10.1063/1.5054610 |
0.391 |
|
| 2018 |
Hayami M, Seino J, Nakajima Y, Nakano M, Ikabata Y, Yoshikawa T, Oyama T, Hiraga K, Hirata S, Nakai H. RAQET: Large-Scale Two-Component Relativistic Quantum Chemistry Program Package. Journal of Computational Chemistry. PMID 30238477 DOI: 10.1002/Jcc.25364 |
0.411 |
|
| 2018 |
Faucheaux JA, Nooijen M, Hirata S. Similarity-transformed equation-of-motion vibrational coupled-cluster theory. The Journal of Chemical Physics. 148: 054104. PMID 29421891 DOI: 10.1063/1.5004151 |
0.689 |
|
| 2017 |
Nakano M, Yoshikawa T, Hirata S, Seino J, Nakai H. Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions. Journal of Computational Chemistry. PMID 28795766 DOI: 10.1002/Jcc.24912 |
0.415 |
|
| 2017 |
Hirata S, Doran AE, Knowles PJ, Ortiz JV. One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms. The Journal of Chemical Physics. 147: 044108. PMID 28764347 DOI: 10.1063/1.4994837 |
0.387 |
|
| 2017 |
Grüneis A, Hirata S, Ohnishi YY, Ten-No S. Perspective: Explicitly correlated electronic structure theory for complex systems. The Journal of Chemical Physics. 146: 080901. PMID 28249448 DOI: 10.1063/1.4976974 |
0.377 |
|
| 2017 |
Rai P, Sargsyan K, Najm H, Hermes MR, Hirata S. Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory Molecular Physics. 115: 2120-2134. DOI: 10.1080/00268976.2017.1288937 |
0.432 |
|
| 2017 |
Johnson CM, Hirata S, Ten-no S. Explicit correlation factors Chemical Physics Letters. 683: 247-252. DOI: 10.1016/J.Cplett.2017.02.072 |
0.341 |
|
| 2016 |
Johnson CM, Doran AE, Zhang J, Valeev EF, Hirata S. Monte Carlo explicitly correlated second-order many-body perturbation theory. The Journal of Chemical Physics. 145: 154115. PMID 27782476 DOI: 10.1063/1.4964854 |
0.463 |
|
| 2016 |
Doran AE, Hirata S. Monte Carlo MP2 on Many GPUs. Journal of Chemical Theory and Computation. PMID 27603089 DOI: 10.1021/Acs.Jctc.6B00588 |
0.389 |
|
| 2016 |
Salim MA, Willow SY, Hirata S. Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization. The Journal of Chemical Physics. 144: 204503. PMID 27250312 DOI: 10.1063/1.4951687 |
0.796 |
|
| 2016 |
Willow SY, Zeng XC, Xantheas SS, Kim KS, Hirata S. Why is MP2-Water 'Cooler' and 'Denser' than DFT-Water? The Journal of Physical Chemistry Letters. PMID 26821830 DOI: 10.1021/Acs.Jpclett.5B02430 |
0.334 |
|
| 2016 |
Hirata S, Shiozaki T, Johnson CM, Talman JD. Numerical solution of the Sinanoǧlu equation using a multicentre radial-angular grid Molecular Physics. 115: 510-525. DOI: 10.1080/00268976.2016.1199822 |
0.623 |
|
| 2015 |
Hirata S, Hermes MR, Simons J, Ortiz JV. General-Order Many-Body Green's Function Method. Journal of Chemical Theory and Computation. 11: 1595-606. PMID 26574369 DOI: 10.1021/Acs.Jctc.5B00005 |
0.423 |
|
| 2015 |
Li J, Sode O, Hirata S. Second-Order Many-Body Perturbation Study on Thermal Expansion of Solid Carbon Dioxide. Journal of Chemical Theory and Computation. 11: 224-9. PMID 26574220 DOI: 10.1021/Ct500983K |
0.79 |
|
| 2015 |
Li J, Sode O, Voth GA, Hirata S. A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures. Nature Communications. 6: 8907. PMID 26542341 DOI: 10.1038/Ncomms9907 |
0.765 |
|
| 2015 |
Faucheaux JA, Hirata S. Higher-order diagrammatic vibrational coupled-cluster theory. The Journal of Chemical Physics. 143: 134105. PMID 26450290 DOI: 10.1063/1.4931472 |
0.441 |
|
| 2015 |
Hermes MR, Hirata S. Erratum: "Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces" [J. Chem. Phys. 141, 244111 (2014)]. The Journal of Chemical Physics. 143: 129904. PMID 26429048 DOI: 10.1063/1.4932102 |
0.361 |
|
| 2015 |
Hermes MR, Hirata S. Erratum: "Stochastic many-body perturbation theory for anharmonic molecular vibrations" [J. Chem. Phys. 141, 084105 (2014)]. The Journal of Chemical Physics. 143: 129903. PMID 26429047 DOI: 10.1063/1.4932101 |
0.381 |
|
| 2015 |
Willow SY, Salim MA, Kim KS, Hirata S. Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction. Scientific Reports. 5: 14358. PMID 26400690 DOI: 10.1038/Srep14358 |
0.819 |
|
| 2015 |
Yamada T, Hirata S. Singlet and triplet instability theorems. The Journal of Chemical Physics. 143: 114112. PMID 26395692 DOI: 10.1063/1.4929354 |
0.383 |
|
| 2015 |
Hermes MR, Hirata S. Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree-Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves. The Journal of Chemical Physics. 143: 102818. PMID 26374011 DOI: 10.1063/1.4930024 |
0.392 |
|
| 2015 |
Hermes MAR, Hirata S. Diagrammatic theories of anharmonic molecular vibrations International Reviews in Physical Chemistry. 34: 71-97. DOI: 10.1080/0144235X.2014.1001220 |
0.446 |
|
| 2015 |
Li J, Sode O, Hirata S. Second-order many-body perturbation study on thermal expansion of solid carbon dioxide Journal of Chemical Theory and Computation. 11: 224-229. DOI: 10.1021/ct500983k |
0.751 |
|
| 2014 |
Willow SY, Zhang J, Valeev EF, Hirata S. Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy. The Journal of Chemical Physics. 140: 031101. PMID 25669355 DOI: 10.1063/1.4862255 |
0.422 |
|
| 2014 |
Hermes MR, Hirata S. Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces. The Journal of Chemical Physics. 141: 244111. PMID 25554137 DOI: 10.1063/1.4904220 |
0.44 |
|
| 2014 |
Hirata S, Hermes MR. Normal-ordered second-quantized Hamiltonian for molecular vibrations. The Journal of Chemical Physics. 141: 184111. PMID 25399136 DOI: 10.1063/1.4901061 |
0.439 |
|
| 2014 |
Hermes MR, Hirata S. Stochastic many-body perturbation theory for anharmonic molecular vibrations. The Journal of Chemical Physics. 141: 084105. PMID 25173003 DOI: 10.1063/1.4892614 |
0.458 |
|
| 2014 |
Hirata S, Sode O, Keçeli M, Yagi K, Li J. Response to "Comment on 'Fermi resonance in solid CO2 under pressure'" [J. Chem. Phys. 140, 177101 (2014)]. The Journal of Chemical Physics. 140: 177102. PMID 24811670 DOI: 10.1063/1.4873692 |
0.761 |
|
| 2014 |
Gilliard K, Sode O, Hirata S. Second-order many-body perturbation and coupled-cluster singles and doubles study of ice VIII. The Journal of Chemical Physics. 140: 174507. PMID 24811646 DOI: 10.1063/1.4873919 |
0.795 |
|
| 2014 |
Hirata S, Gilliard K, He X, Li J, Sode O. Ab initio molecular crystal structures, spectra, and phase diagrams. Accounts of Chemical Research. 47: 2721-30. PMID 24754304 DOI: 10.1021/Ar500041M |
0.804 |
|
| 2014 |
He X, Ryu S, Hirata S. Finite-temperature second-order many-body perturbation and Hartree-Fock theories for one-dimensional solids: an application to Peierls and charge-density-wave transitions in conjugated polymers. The Journal of Chemical Physics. 140: 024702. PMID 24437897 DOI: 10.1063/1.4859257 |
0.503 |
|
| 2014 |
Willow SY, Hirata S. Stochastic, real-space, imaginary-time evaluation of third-order Feynman-Goldstone diagrams. The Journal of Chemical Physics. 140: 024111. PMID 24437869 DOI: 10.1063/1.4861561 |
0.406 |
|
| 2014 |
Hirata S, He X, Hermes MR, Willow SY. Second-order many-body perturbation theory: an eternal frontier. The Journal of Physical Chemistry. A. 118: 655-72. PMID 24328153 DOI: 10.1021/Jp410587B |
0.541 |
|
| 2014 |
Kubo S, Saito K, Hirata S, Fukuyo S, Yamaoka K, Sawamukai N, Nawata M, Iwata S, Mizuno Y, Tanaka Y. Abatacept inhibits radiographic progression in patients with rheumatoid arthritis: a retrospective analysis of 6 months of abatacept treatment in routine clinical practice. The ALTAIR study. Modern Rheumatology / the Japan Rheumatism Association. 24: 42-51. PMID 24261758 DOI: 10.3109/14397595.2013.854051 |
0.343 |
|
| 2014 |
Fukuyo S, Saito K, Yamaoka K, Sawamukai N, Hirata S, Nawata M, Iwata S, Tanaka Y. Efficacy and safety of reducing duration of infliximab infusion. Modern Rheumatology / the Japan Rheumatism Association. 24: 275-80. PMID 24251990 DOI: 10.3109/14397595.2013.843747 |
0.335 |
|
| 2014 |
Willow SY, Kim KS, Hirata S. Brueckner-Goldstone quantum Monte Carlo for correlation energies and quasiparticle energy bands of one-dimensional solids Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.201110 |
0.304 |
|
| 2014 |
Yamada T, Brewster R, Hirata S. Erratum: “Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals” [J. Chem. Phys. 139, 184107 (2013)] The Journal of Chemical Physics. 140: 249902. DOI: 10.1063/1.4885655 |
0.321 |
|
| 2014 |
Kou Z, Hirata S. Finite-temperature full configuration interaction Theoretical Chemistry Accounts. 133: 1-9. DOI: 10.1007/S00214-014-1487-4 |
0.38 |
|
| 2014 |
Hirata S, Grabowski I. On the mutual exclusion of variationality and size consistency Theoretical Chemistry Accounts. 133: 1-9. DOI: 10.1007/S00214-013-1440-Y |
0.364 |
|
| 2013 |
Willow SY, Hermes MR, Kim KS, Hirata S. Convergence Acceleration of Parallel Monte Carlo Second-Order Many-Body Perturbation Calculations Using Redundant Walkers. Journal of Chemical Theory and Computation. 9: 4396-402. PMID 26589156 DOI: 10.1021/Ct400557Z |
0.396 |
|
| 2013 |
Yamada T, Brewster RP, Hirata S. Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals. The Journal of Chemical Physics. 139: 184107. PMID 24320254 DOI: 10.1063/1.4828796 |
0.38 |
|
| 2013 |
Hirata S, Saito K, Kubo S, Fukuyo S, Mizuno Y, Iwata S, Nawata M, Sawamukai N, Nakano K, Yamaoka K, Tanaka Y. Discontinuation of adalimumab after attaining disease activity score 28-erythrocyte sedimentation rate remission in patients with rheumatoid arthritis (HONOR study): an observational study. Arthritis Research & Therapy. 15: R135. PMID 24286472 DOI: 10.1186/ar4315 |
0.338 |
|
| 2013 |
Li J, Sode O, Voth GA, Hirata S. A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures. Nature Communications. 4: 2647. PMID 24145659 DOI: 10.1038/Ncomms3647 |
0.794 |
|
| 2013 |
Hermes MR, Hirata S. Second-order many-body perturbation expansions of vibrational Dyson self-energies. The Journal of Chemical Physics. 139: 034111. PMID 23883014 DOI: 10.1063/1.4813123 |
0.437 |
|
| 2013 |
Hirata S, He X. On the Kohn-Luttinger conundrum. The Journal of Chemical Physics. 138: 204112. PMID 23742459 DOI: 10.1063/1.4807496 |
0.505 |
|
| 2013 |
Willow SY, Kim KS, Hirata S. Stochastic evaluation of second-order Dyson self-energies. The Journal of Chemical Physics. 138: 164111. PMID 23635115 DOI: 10.1063/1.4801862 |
0.409 |
|
| 2013 |
Hermes MR, Hirata S. First-order Dyson coordinates and geometry. The Journal of Physical Chemistry. A. 117: 7179-89. PMID 23577671 DOI: 10.1021/Jp4008834 |
0.455 |
|
| 2013 |
Sode O, Keçeli M, Yagi K, Hirata S. Fermi resonance in solid CO2 under pressure. The Journal of Chemical Physics. 138: 074501. PMID 23445018 DOI: 10.1063/1.4790537 |
0.793 |
|
| 2012 |
He X, Sode O, Xantheas SS, Hirata S. Second-order many-body perturbation study of ice Ih. The Journal of Chemical Physics. 137: 204505. PMID 23206017 DOI: 10.1063/1.4767898 |
0.791 |
|
| 2012 |
Willow SY, Kim KS, Hirata S. Stochastic evaluation of second-order many-body perturbation energies. The Journal of Chemical Physics. 137: 204122. PMID 23205996 DOI: 10.1063/1.4768697 |
0.417 |
|
| 2012 |
Yagi K, Keçeli M, Hirata S. Optimized coordinates for anharmonic vibrational structure theories. The Journal of Chemical Physics. 137: 204118. PMID 23205992 DOI: 10.1063/1.4767776 |
0.709 |
|
| 2012 |
Rajendran A, Tsuchiya T, Hirata S, Iordanov TD. Predicting properties of organic optoelectronic materials: asymptotically corrected density functional study. The Journal of Physical Chemistry. A. 116: 12153-62. PMID 23157673 DOI: 10.1021/Jp3084315 |
0.353 |
|
| 2012 |
Sode O, Hirata S. Embedded fragmentation of vibrational energies. The Journal of Chemical Physics. 137: 174104. PMID 23145714 DOI: 10.1063/1.4762560 |
0.774 |
|
| 2012 |
Iwata S, Saito K, Hirata S, Tanaka Y. Phenotypic changes of lymphocyte in a patient with IgG4-related disease after corticosteroid therapy. Annals of the Rheumatic Diseases. 71: 2058-9. PMID 22791745 DOI: 10.1136/annrheumdis-2012-201657 |
0.316 |
|
| 2012 |
Hermes MR, Keçeli M, Hirata S. Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections. The Journal of Chemical Physics. 136: 234109. PMID 22779583 DOI: 10.1063/1.4729602 |
0.733 |
|
| 2012 |
Beran GJ, Hirata S. Fragment and localized orbital methods in electronic structure theory. Physical Chemistry Chemical Physics : Pccp. 14: 7559-61. PMID 22569407 DOI: 10.1039/C2Cp90072F |
0.77 |
|
| 2012 |
Sode O, Hirata S. Second-order many-body perturbation study of solid hydrogen fluoride under pressure. Physical Chemistry Chemical Physics : Pccp. 14: 7765-79. PMID 22456828 DOI: 10.1039/C2Cp40236J |
0.781 |
|
| 2012 |
Hirata S, Ohnishi YY. Thermodynamic limit of the energy density in a crystal. Physical Chemistry Chemical Physics : Pccp. 14: 7800-8. PMID 22418282 DOI: 10.1039/C2Cp23958B |
0.4 |
|
| 2012 |
Patel DG, Feng F, Ohnishi YY, Abboud KA, Hirata S, Schanze KS, Reynolds JR. It takes more than an imine: the role of the central atom on the electron-accepting ability of benzotriazole and benzothiadiazole oligomers. Journal of the American Chemical Society. 134: 2599-612. PMID 22296041 DOI: 10.1021/Ja207978V |
0.334 |
|
| 2012 |
Hirata S, Keçeli M, Ohnishi YY, Sode O, Yagi K. Extensivity of energy and electronic and vibrational structure methods for crystals. Annual Review of Physical Chemistry. 63: 131-53. PMID 22224701 DOI: 10.1146/Annurev-Physchem-032511-143718 |
0.809 |
|
| 2012 |
Ohnishi YY, Hirata S. Charge-consistent redefinition of Fock integrals Chemical Physics. 401: 152-156. DOI: 10.1016/J.Chemphys.2011.10.031 |
0.352 |
|
| 2012 |
Hirata S. Electronic structure theory: present and future challenges Theoretical Chemistry Accounts. 131: 1-4. DOI: 10.1007/S00214-011-1071-0 |
0.372 |
|
| 2011 |
Keçeli M, Hirata S. Size-extensive vibrational self-consistent field method. The Journal of Chemical Physics. 135: 134108. PMID 21992283 DOI: 10.1063/1.3644895 |
0.731 |
|
| 2011 |
Ohnishi YY, Hirata S. Hybrid coupled-cluster and perturbation method for extended systems of one-dimensional periodicity. The Journal of Chemical Physics. 135: 094108. PMID 21913754 DOI: 10.1063/1.3629843 |
0.372 |
|
| 2011 |
Hirata S. Thermodynamic limit and size-consistent design Theoretical Chemistry Accounts. 129: 727-746. DOI: 10.1007/S00214-011-0954-4 |
0.37 |
|
| 2011 |
Patel DGQ, Ohnishi YY, Yang Y, Eom SH, Farley RT, Graham KR, Xue J, Hirata S, Schanze KS, Reynolds JR. Conjugated polymers for pure UV light emission: Poly(meta-phenylenes) Journal of Polymer Science, Part B: Polymer Physics. 49: 557-565. DOI: 10.1002/Polb.22224 |
0.302 |
|
| 2010 |
Keçeli M, Hirata S, Yagi K. First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation. The Journal of Chemical Physics. 133: 034110. PMID 20649311 DOI: 10.1063/1.3462238 |
0.752 |
|
| 2010 |
Hirata S, Keçeli M, Yagi K. First-principles theories for anharmonic lattice vibrations. The Journal of Chemical Physics. 133: 034109. PMID 20649310 DOI: 10.1063/1.3462237 |
0.736 |
|
| 2010 |
Ohnishi YY, Hirata S. Logarithm second-order many-body perturbation method for extended systems. The Journal of Chemical Physics. 133: 034106. PMID 20649307 DOI: 10.1063/1.3455717 |
0.404 |
|
| 2010 |
Sode O, Hirata S. Second-order many-body perturbation study of solid hydrogen fluoride. The Journal of Physical Chemistry. A. 114: 8873-7. PMID 20593764 DOI: 10.1021/Jp102721J |
0.786 |
|
| 2010 |
Shiozaki T, Hirata S. Communications: Explicitly correlated second-order Møller-Plesset perturbation method for extended systems. The Journal of Chemical Physics. 132: 151101. PMID 20423161 DOI: 10.1063/1.3396079 |
0.628 |
|
| 2010 |
Keçeli M, Hirata S. Fast coupled-cluster singles and doubles for extended systems: Application to the anharmonic vibrational frequencies of polyethylene in the Γ approximation Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.115107 |
0.713 |
|
| 2010 |
Grabowski I, Lotrich V, Hirata S. Ab initio DFT - The seamless connection between WFT and DFT Molecular Physics. 108: 3313-3322. DOI: 10.1080/00268976.2010.523441 |
0.417 |
|
| 2010 |
Hirata S. Bridging quantum chemistry and solid-state physics Molecular Physics. 108: 3113-3124. DOI: 10.1080/00268976.2010.516278 |
0.411 |
|
| 2009 |
Hirata S. Quantum chemistry of macromolecules and solids. Physical Chemistry Chemical Physics : Pccp. 11: 8397-412. PMID 19774268 DOI: 10.1039/B905812P |
0.462 |
|
| 2009 |
Shiozaki T, Valeev EF, Hirata S. Explicitly correlated combined coupled-cluster and perturbation methods. The Journal of Chemical Physics. 131: 044118. PMID 19655848 DOI: 10.1063/1.3193463 |
0.587 |
|
| 2009 |
Hirata S, Miller EB, Ohnishi YY, Yagi K. On the validity of the Born-Oppenheimer separation and the accuracy of diagonal corrections in anharmonic molecular vibrations. The Journal of Physical Chemistry. A. 113: 12461-9. PMID 19534498 DOI: 10.1021/Jp903375D |
0.329 |
|
| 2009 |
Yagi K, Karasawa H, Hirata S, Hirao K. First-principles quantum calculations on the infrared spectrum and vibrational dynamics of the guanine-cytosine base pair. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 1442-4. PMID 19421975 DOI: 10.1002/Cphc.200900234 |
0.369 |
|
| 2009 |
Shiozaki T, Kamiya M, Hirata S, Valeev EF. Higher-order explicitly correlated coupled-cluster methods. The Journal of Chemical Physics. 130: 054101. PMID 19206952 DOI: 10.1063/1.3068302 |
0.582 |
|
| 2009 |
Hirata S, Shimazaki T. Fast second-order many-body perturbation method for extended systems Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.085118 |
0.425 |
|
| 2009 |
Keceli M, Shiozaki T, Yagi K, Hirata S. Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO-, CH3+, and CH3 Molecular Physics. 107: 1283-1301. DOI: 10.1080/00268970902889626 |
0.771 |
|
| 2009 |
Shiozaki T, Valeev EF, Hirata S. Chapter 6 Explicitly Correlated Coupled-Cluster Methods Annual Reports in Computational Chemistry. 5: 131-148. DOI: 10.1016/S1574-1400(09)00506-4 |
0.618 |
|
| 2009 |
Shimazaki T, Hirata S. On the brillouin-zone integrations in second-order many-body perturbation calculations for extended systems of one-dimensional periodicity International Journal of Quantum Chemistry. 109: 2953-2959. DOI: 10.1002/Qua.22176 |
0.412 |
|
| 2009 |
Sode O, Keçeli M, Hirata S, Yagi K. Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride International Journal of Quantum Chemistry. 109: 1928-1939. DOI: 10.1002/Qua.22022 |
0.826 |
|
| 2008 |
Hirata S. Fast electron-correlation methods for molecular crystals: an application to the alpha, beta(1), and beta(2) modifications of solid formic acid. The Journal of Chemical Physics. 129: 204104. PMID 19045849 DOI: 10.1063/1.3021077 |
0.418 |
|
| 2008 |
Shiozaki T, Kamiya M, Hirata S, Valeev EF. Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations. The Journal of Chemical Physics. 129: 071101. PMID 19044752 DOI: 10.1063/1.2967181 |
0.58 |
|
| 2008 |
Hirata S, Yagi K, Perera SA, Yamazaki S, Hirao K. Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF-. The Journal of Chemical Physics. 128: 214305. PMID 18537420 DOI: 10.1063/1.2933284 |
0.433 |
|
| 2008 |
Shiozaki T, Kamiya M, Hirata S, Valeev EF. Equations of explicitly-correlated coupled-cluster methods. Physical Chemistry Chemical Physics : Pccp. 10: 3358-70. PMID 18535718 DOI: 10.1039/B803704N |
0.558 |
|
| 2008 |
Yagi K, Hirata S, Hirao K. Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6. Physical Chemistry Chemical Physics : Pccp. 10: 1781-8. PMID 18350183 DOI: 10.1039/B719093J |
0.416 |
|
| 2008 |
Kamiya M, Hirata S, Valiev M. Fast electron correlation methods for molecular clusters without basis set superposition errors. The Journal of Chemical Physics. 128: 074103. PMID 18298136 DOI: 10.1063/1.2828517 |
0.402 |
|
| 2008 |
Hirata S, Yagi K. Predictive electronic and vibrational many-body methods for molecules and macromolecules Chemical Physics Letters. 464: 123-134. DOI: 10.1016/J.Cplett.2008.07.087 |
0.403 |
|
| 2007 |
Fan PD, Kamiya M, Hirata S. Active-Space Equation-of-Motion Coupled-Cluster Methods through Quadruples for Excited, Ionized, and Electron-Attached States. Journal of Chemical Theory and Computation. 3: 1036-46. PMID 26627422 DOI: 10.1021/Ct600270C |
0.402 |
|
| 2007 |
Yagi K, Hirata S, Hirao K. Efficient configuration selection scheme for vibrational second-order perturbation theory. The Journal of Chemical Physics. 127: 034111. PMID 17655435 DOI: 10.1063/1.2748774 |
0.399 |
|
| 2007 |
Shiozaki T, Hirao K, Hirata S. Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states. The Journal of Chemical Physics. 126: 244106. PMID 17614536 DOI: 10.1063/1.2741262 |
0.611 |
|
| 2007 |
Kamiya M, Hirata S. Higher-order equation-of-motion coupled-cluster methods for electron attachment. The Journal of Chemical Physics. 126: 134112. PMID 17430021 DOI: 10.1063/1.2715575 |
0.393 |
|
| 2007 |
Rodriguez-Garcia V, Hirata S, Yagi K, Hirao K, Taketsugu T, Schweigert I, Tasumi M. Fermi resonance in CO2: a combined electronic coupled-cluster and vibrational configuration-interaction prediction. The Journal of Chemical Physics. 126: 124303. PMID 17411119 DOI: 10.1063/1.2710256 |
0.78 |
|
| 2007 |
Hirata S, Yanai T, Harrison RJ, Kamiya M, Fan PD. High-order electron-correlation methods with scalar relativistic and spin-orbit corrections. The Journal of Chemical Physics. 126: 024104. PMID 17228940 DOI: 10.1063/1.2423005 |
0.457 |
|
| 2007 |
Shiozaki T, Hirata S. Grid-based numerical Hartree-Fock solutions of polyatomic molecules Physical Review a - Atomic, Molecular, and Optical Physics. 76. DOI: 10.1103/Physreva.76.040503 |
0.593 |
|
| 2007 |
Yagi K, Hirata S, Hirao K. Multiresolution potential energy surfaces for vibrational state calculations Theoretical Chemistry Accounts. 118: 681-691. DOI: 10.1007/S00214-007-0363-X |
0.417 |
|
| 2006 |
Kamiya M, Hirata S. Higher-order equation-of-motion coupled-cluster methods for ionization processes. The Journal of Chemical Physics. 125: 074111. PMID 16942326 DOI: 10.1063/1.2244570 |
0.406 |
|
| 2006 |
Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Hirata S, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A |
0.734 |
|
| 2006 |
Rodriguez-Garcia V, Yagi K, Hirao K, Iwata S, Hirata S. Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules. The Journal of Chemical Physics. 125: 014109. PMID 16863289 DOI: 10.1063/1.2209676 |
0.602 |
|
| 2006 |
Fan PD, Hirata S. Active-space coupled-cluster methods through connected quadruple excitations. The Journal of Chemical Physics. 124: 104108. PMID 16542069 DOI: 10.1063/1.2178797 |
0.39 |
|
| 2006 |
Shigeta Y, Hirao K, Hirata S. Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel Physical Review a - Atomic, Molecular, and Optical Physics. 73. DOI: 10.1103/Physreva.73.010502 |
0.352 |
|
| 2006 |
Meissner L, Hirata S, Bartlett RJ. Making more extensive use of the coupled-cluster wave function: From the standard energy expression to the energy expectation value Theoretical Chemistry Accounts. 116: 440-449. DOI: 10.1007/S00214-006-0096-2 |
0.532 |
|
| 2006 |
Hirata S. Symbolic algebra in quantum chemistry Theoretical Chemistry Accounts. 116: 2-17. DOI: 10.1007/S00214-005-0029-5 |
0.303 |
|
| 2006 |
Piecuch P, Hirata S, Kowalski K, Fan PD, Windus TL. Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods International Journal of Quantum Chemistry. 106: 79-97. DOI: 10.1002/Qua.20753 |
0.623 |
|
| 2005 |
Wang H, Szczepanski J, Hirata S, Vala M. Vibrational and electronic absorption spectroscopy of dibenzo[b,def]chrysene and its ions. The Journal of Physical Chemistry. A. 109: 9737-46. PMID 16833287 DOI: 10.1021/Jp0527960 |
0.36 |
|
| 2005 |
Kowalski K, Hirata S, W?och M, Piecuch P, Windus TL. Active-space coupled-cluster study of electronic states of Be3. The Journal of Chemical Physics. 123: 074319. PMID 16229582 DOI: 10.1063/1.2001656 |
0.609 |
|
| 2005 |
Hirata S. Time-dependent density-functional theory based on optimized effective potentials for van der Waals forces. The Journal of Chemical Physics. 123: 26101. PMID 16050772 DOI: 10.1063/1.1949196 |
0.369 |
|
| 2005 |
Hirata S. Third- and fourth-order perturbation corrections to excitation energies from configuration interaction singles. The Journal of Chemical Physics. 122: 094105. PMID 15836110 DOI: 10.1063/1.1855883 |
0.349 |
|
| 2005 |
Bartlett RJ, Grabowski I, Hirata S, Ivanov S. The exchange-correlation potential in ab initio density functional theory. The Journal of Chemical Physics. 122: 34104. PMID 15740189 DOI: 10.1063/1.1809605 |
0.582 |
|
| 2005 |
Hirata S, Ivanov S, Bartlett RJ, Grabowski I. Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities Physical Review A. 71. DOI: 10.1103/Physreva.71.032507 |
0.539 |
|
| 2005 |
Perera SA, Rozyczko PB, Bartlett RJ, Hirata S. Improving the performance of direct coupled cluster analytical gradients algorithms Molecular Physics. 103: 2081-2083. DOI: 10.1080/00268970500137303 |
0.505 |
|
| 2005 |
Hirata S, Valiev M, Dupuis M, Xantheas SS, Sugiki S, Sekino H. Fast electron correlation methods for molecular clusters in the ground and excited states Molecular Physics. 103: 2255-2265. DOI: 10.1080/00268970500083788 |
0.487 |
|
| 2005 |
Asakura D, Quilty JW, Takubo K, Hirata S, Mizokawa T, Muraoka Y, Hiroi Z. Photoemission study of YBa2Cu3Oy thin films under light illumination Journal of Electron Spectroscopy and Related Phenomena. 144: 499-502. DOI: 10.1016/J.Elspec.2005.01.134 |
0.316 |
|
| 2004 |
Hirata S, Fan PD, Auer AA, Nooijen M, Piecuch P. Combined coupled-cluster and many-body perturbation theories. The Journal of Chemical Physics. 121: 12197-207. PMID 15606238 DOI: 10.1063/1.1814932 |
0.717 |
|
| 2004 |
Hirata S, Yanai T, de Jong WA, Nakajima T, Hirao K. Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides. The Journal of Chemical Physics. 120: 3297-310. PMID 15268484 DOI: 10.1063/1.1639361 |
0.481 |
|
| 2004 |
Hirata S, Podeszwa R, Tobita M, Bartlett RJ. Coupled-cluster singles and doubles for extended systems. The Journal of Chemical Physics. 120: 2581-92. PMID 15268402 DOI: 10.1063/1.1637577 |
0.808 |
|
| 2004 |
Hirata S. Higher-order equation-of-motion coupled-cluster methods. The Journal of Chemical Physics. 121: 51-9. PMID 15260522 DOI: 10.1063/1.1753556 |
0.411 |
|
| 2004 |
Banisaukas J, Szczepanski J, Vala M, Hirata S. Vibrational and Electronic Absorption Spectroscopy of 2,3-Benzofluorene and Its Cation The Journal of Physical Chemistry A. 108: 3713-3722. DOI: 10.1021/Jp031163N |
0.409 |
|
| 2003 |
Asai Y, Hirata S, Yamashita K. Local Electronic Excitation Mechanism for Nanofabrication of Polydiacetylene Molecular Wire Journal of the Physical Society of Japan. 72: 3286-3290. DOI: 10.1143/Jpsj.72.3286 |
0.401 |
|
| 2003 |
Tobita M, Hirata S, Bartlett RJ. The analytical energy gradient scheme in the Gaussian based Hartree–Fock and density functional theory for two-dimensional systems using the fast multipole method The Journal of Chemical Physics. 118: 5776-5792. DOI: 10.1063/1.1545778 |
0.796 |
|
| 2003 |
Ivanov S, Hirata S, Grabowski I, Bartlett RJ. Connections between second-order Görling–Levy and many-body perturbation approaches in density functional theory The Journal of Chemical Physics. 118: 461-470. DOI: 10.1063/1.1522570 |
0.533 |
|
| 2003 |
Hirata S, Zhan CG, Aprà E, Windus TL, Dixon DA. A New, Self-Contained Asymptotic Correction Scheme to Exchange-Correlation Potentials for Time-Dependent Density Functional Theory Journal of Physical Chemistry A. 107: 10154-10158. DOI: 10.1021/Jp035667X |
0.436 |
|
| 2003 |
Hirata S. Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories The Journal of Physical Chemistry A. 107: 9887-9897. DOI: 10.1021/Jp034596Z |
0.371 |
|
| 2003 |
Hirata S, Head-Gordon M, Szczepanski J, Vala M. Time-Dependent Density Functional Study of the Electronic Excited States of Polycyclic Aromatic Hydrocarbon Radical Ions The Journal of Physical Chemistry A. 107: 4940-4951. DOI: 10.1021/Jp0301913 |
0.498 |
|
| 2003 |
Banisaukas J, Szczepanski J, Eyler J, Vala M, Hirata S, Head-Gordon M, Oomens J, Meijer G, Von Helden G. Vibrational and electronic spectroscopy of acenaphthylene and its cation Journal of Physical Chemistry A. 107: 782-793. DOI: 10.1021/Jp0219754 |
0.519 |
|
| 2002 |
Hirata S, Ivanov S, Grabowski I, Bartlett RJ. Time-dependent density functional theory employing optimized effective potentials The Journal of Chemical Physics. 116: 6468-6481. DOI: 10.1063/1.1460869 |
0.541 |
|
| 2002 |
Grabowski I, Hirata S, Ivanov S, Bartlett RJ. Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional The Journal of Chemical Physics. 116: 4415-4425. DOI: 10.1063/1.1445117 |
0.57 |
|
| 2002 |
Ivanov S, Hirata S, Bartlett RJ. Finite-basis-set optimized effective potential exchange-only method The Journal of Chemical Physics. 116: 1269-1276. DOI: 10.1063/1.1427712 |
0.51 |
|
| 2002 |
Szczepanski J, Banisaukas J, Vala M, Hirata S, Wiley WR. Preresonance Raman Spectrum of the C13H9Fluorene-like Radical The Journal of Physical Chemistry A. 106: 6935-6940. DOI: 10.1021/Jp020827A |
0.389 |
|
| 2002 |
Szczepanski J, Banisaukas J, Vala M, Hirata S, Bartlett RJ, Head-Gordon M. Vibrational and Electronic Spectroscopy of the Fluorene Cation The Journal of Physical Chemistry A. 106: 63-73. DOI: 10.1021/Jp013059G |
0.636 |
|
| 2001 |
Hirata S, Nooijen M, Grabowski I, Bartlett RJ. Erratum: “Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis” [J. Chem. Phys. 114, 3919 (2001)] The Journal of Chemical Physics. 115: 3967-3968. DOI: 10.1063/1.1388549 |
0.688 |
|
| 2001 |
Hirata S, Ivanov S, Grabowski I, Bartlett RJ, Burke K, Talman JD. Can optimized effective potentials be determined uniquely? The Journal of Chemical Physics. 115: 1635-1649. DOI: 10.1063/1.1381013 |
0.477 |
|
| 2001 |
Tobita M, Hirata S, Bartlett RJ. A crystalline orbital study of polydiacetylenes The Journal of Chemical Physics. 114: 9130-9141. DOI: 10.1063/1.1368136 |
0.813 |
|
| 2001 |
Hirata S, Nooijen M, Grabowski I, Bartlett RJ. Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis The Journal of Chemical Physics. 114: 3919-3928. DOI: 10.1063/1.1346578 |
0.699 |
|
| 2001 |
Hsu C, Hirata S, Head-Gordon M. Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene The Journal of Physical Chemistry A. 105: 451-458. DOI: 10.1021/Jp0024367 |
0.549 |
|
| 2001 |
Hirata S, Grabowski I, Tobita M, Bartlett RJ. Highly accurate treatment of electron correlation in polymers: coupled-cluster and many-body perturbation theories Chemical Physics Letters. 345: 475-480. DOI: 10.1016/S0009-2614(01)00897-1 |
0.806 |
|
| 2000 |
Hirata S, Bartlett RJ. Many-body Green’s-function calculations on the electronic excited states of extended systems The Journal of Chemical Physics. 112: 7339-7344. DOI: 10.1063/1.481372 |
0.591 |
|
| 2000 |
Hirata S, Nooijen M, Bartlett RJ. High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states Chemical Physics Letters. 328: 459-468. DOI: 10.1016/S0009-2614(00)00965-9 |
0.704 |
|
| 2000 |
Hirata S, Nooijen M, Bartlett RJ. High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states Chemical Physics Letters. 326: 255-262. DOI: 10.1016/S0009-2614(00)00772-7 |
0.713 |
|
| 2000 |
Hirata S, Bartlett RJ. High-order coupled-cluster calculations through connected octuple excitations Chemical Physics Letters. 321: 216-224. DOI: 10.1016/S0009-2614(00)00387-0 |
0.566 |
|
| 2000 |
Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, ... ... Hirata S, et al. Q-Chem 2.0: a high-performance ab initio electronic structure program package Journal of Computational Chemistry. 21: 1532-1548. DOI: 10.1002/1096-987X(200012)21:16<1532::Aid-Jcc10>3.0.Co;2-W |
0.794 |
|
| 1999 |
Ivanov S, Hirata S, Bartlett RJ. Exact Exchange Treatment for Molecules in Finite-Basis-Set Kohn-Sham Theory Physical Review Letters. 83: 5455-5458. DOI: 10.1103/Physrevlett.83.5455 |
0.483 |
|
| 1999 |
Hirata S, Head-Gordon M, Bartlett RJ. Configuration interaction singles, time-dependent Hartree–Fock, and time-dependent density functional theory for the electronic excited states of extended systems The Journal of Chemical Physics. 111: 10774-10786. DOI: 10.1063/1.480443 |
0.644 |
|
| 1999 |
Hirata S, Lee TJ, Head-Gordon M. Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene The Journal of Chemical Physics. 111: 8904-8912. DOI: 10.1063/1.480235 |
0.574 |
|
| 1999 |
Hirata S, Head-Gordon M. Time-dependent density functional theory within the Tamm–Dancoff approximation Chemical Physics Letters. 314: 291-299. DOI: 10.1016/S0009-2614(99)01149-5 |
0.542 |
|
| 1999 |
Hirata S, Head-Gordon M. Time-dependent density functional theory for radicals Chemical Physics Letters. 302: 375-382. DOI: 10.1016/S0009-2614(99)00137-2 |
0.536 |
|
| 1998 |
Hirata S, Torii H, Tasumi M. Density-functional crystal orbital study on the structures and energetics of polyacetylene isomers Physical Review B. 57: 11994-12001. DOI: 10.1103/Physrevb.57.11994 |
0.572 |
|
| 1998 |
Hirata S, Iwata S. Analytical energy gradients in second-order Møller-Plesset perturbation theory for extended systems Journal of Chemical Physics. 109: 4147-4155. DOI: 10.1063/1.477020 |
0.613 |
|
| 1998 |
Hirata S, Iwata S. Density functional crystal orbital study on the normal vibrations and phonon dispersion curves of all-trans polyethylene The Journal of Chemical Physics. 108: 7901-7908. DOI: 10.1063/1.476227 |
0.546 |
|
| 1998 |
Hirata S, Iwata S. Ab Initio Hartree−Fock and Density Functional Studies on the Structures and Vibrations of an Infinite Hydrogen Fluoride Polymer The Journal of Physical Chemistry A. 102: 8426-8436. DOI: 10.1021/Jp982383H |
0.577 |
|
| 1998 |
Hirata S, Iwata S. Analytical second derivatives in ab initio Hartree–Fock crystal orbital theory of polymers Journal of Molecular Structure: Theochem. 451: 121-134. DOI: 10.1016/S0166-1280(98)00165-1 |
0.585 |
|
| 1997 |
Hirata S, Iwata S. Density functional crystal orbital study on the normal vibrations of polyacetylene and polymethineimine The Journal of Chemical Physics. 107: 10075-10084. DOI: 10.1063/1.474144 |
0.558 |
|
| 1996 |
Hirata S, Torii H, Tasumi M. Stereostructural and Vibrational Analyses ofcis-Polyacetylene Based on Density Functional Calculations of Oligoenes Bulletin of the Chemical Society of Japan. 69: 3089-3106. DOI: 10.1246/Bcsj.69.3089 |
0.538 |
|
| 1996 |
Hirata S, Torii H, Furukawa Y, Tasumi M, Tomkinson J. Inelastic neutron scattering from trans-polyacetylene Chemical Physics Letters. 261: 241-245. DOI: 10.1016/0009-2614(96)00968-2 |
0.517 |
|
| 1995 |
Seki K, Kobiki K, Komiyama S, Nishio M, Hirata S, Ozawa N, Iwata S, Lin BL, Miyamoto N, Iwata Y. [Total laparoscopic hysterectomy with abdominal wall-lift method]. Nihon Sanka Fujinka Gakkai Zasshi. 47: 1397-400. PMID 8568364 |
0.355 |
|
| 1995 |
Hirata S, Torii H, Tasumi M. Vibrational analyses oftrans‐polyacetylene based onabinitiosecond‐order Mo/ller–Plesset perturbation calculations oftrans‐oligoenes The Journal of Chemical Physics. 103: 8964-8979. DOI: 10.1063/1.470086 |
0.57 |
|
| 1995 |
Hirata S, Yoshida H, Torii H, Tasumi M. Vibrational analyses of trans,trans‐1,3,5,7‐octatetraene and all‐trans‐1,3,5,7,9‐decapentaene based on ab initio molecular orbital calculations and observed infrared and Raman spectra The Journal of Chemical Physics. 103: 8955-8963. DOI: 10.1063/1.470085 |
0.58 |
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