| Year |
Citation |
Score |
| 2023 |
Hirao K, Nakajima T, Chan B, Lee HJ. The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy. Journal of Computational Chemistry. PMID 37707426 DOI: 10.1002/jcc.27228 |
0.302 |
|
| 2023 |
Hirao K, Nakajima T, Chan B, Lee HJ. The core ionization energies calculated by delta SCF and Slater's transition state theory. The Journal of Chemical Physics. 158: 064112. PMID 36792520 DOI: 10.1063/5.0140032 |
0.313 |
|
| 2022 |
Hirao K, Bae HS, Song JW, Chan B. Vertical ionization potential benchmarks from Koopmans prediction of Kohn-Sham theory with long-range corrected (LC) functional. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 34. PMID 35158348 DOI: 10.1088/1361-648X/ac54e3 |
0.306 |
|
| 2021 |
Hirao K, Nakajima T, Chan B. An improved Slater's transition state approximation. The Journal of Chemical Physics. 155: 034101. PMID 34293872 DOI: 10.1063/5.0059934 |
0.333 |
|
| 2021 |
Hirao K, Bae HS, Song JW, Chan B. Koopmans'-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals. The Journal of Physical Chemistry. A. PMID 33874719 DOI: 10.1021/acs.jpca.1c01593 |
0.301 |
|
| 2020 |
Hirao K, Nakajima T, Chan B, Song JW, Bae HS. Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals. The Journal of Physical Chemistry. A. PMID 33275438 DOI: 10.1021/acs.jpca.0c07087 |
0.344 |
|
| 2020 |
Hirao K, Chan B, Song JW, Bae HS. Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals. The Journal of Physical Chemistry. A. PMID 32901484 DOI: 10.1021/Acs.Jpca.0C05414 |
0.403 |
|
| 2020 |
Shiroudi A, Hirao K, Yoshizawa K, Altarawneh M, Abdel-Rahman MA, El-Meligy AB, El-Nahas AM. A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation Fuel. 281: 118798. DOI: 10.1016/J.Fuel.2020.118798 |
0.375 |
|
| 2019 |
Ahn DH, Sato T, Song JW, Hirao K. Importance of van der Waals Descriptions on Accurate Isomerization Energy Calculations of Thiourea Compounds: LCgau-BOP+LRD Method. The Journal of Physical Chemistry. A. PMID 31322358 DOI: 10.1021/acs.jpca.9b04149 |
0.316 |
|
| 2019 |
Chan B, Kawashima Y, Dawson W, Katouda M, Nakajima T, Hirao K. A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes. Journal of Chemical Theory and Computation. PMID 30701966 DOI: 10.1021/Acs.Jctc.8B00981 |
0.336 |
|
| 2018 |
Song JW, Hirao K. Accelerated long-range corrected exchange functional using a two-gaussian operator combined with one-parameter progressive correlation functional [LC-BOP(2Gau)]. Journal of Computational Chemistry. PMID 30451312 DOI: 10.1002/Jcc.25542 |
0.366 |
|
| 2018 |
Chan B, Kawashima Y, Hirao K. The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method. Journal of Computational Chemistry. PMID 30226643 DOI: 10.1002/Jcc.25383 |
0.356 |
|
| 2018 |
El-Meligy AB, Koga N, Iuchi S, Yoshida K, Hirao K, Mangood AH, El-Nahas AM. DFT/TD-DFT calculations of the electronic and optical properties of bis-N,N-dimethylaniline-based dyes for use in dye-sensitized solar cells Journal of Photochemistry and Photobiology a: Chemistry. 367: 332-346. DOI: 10.1016/J.Jphotochem.2018.08.036 |
0.341 |
|
| 2017 |
Chan B, Kawashima Y, Hirao K. Correlation functional in screened-exchange density functional theory procedures. Journal of Computational Chemistry. PMID 28718935 DOI: 10.1002/Jcc.24882 |
0.327 |
|
| 2017 |
Boruah A, Borpuzari MP, Kawashima Y, Hirao K, Kar R. Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy. The Journal of Chemical Physics. 146: 164102. PMID 28456213 DOI: 10.1063/1.4981529 |
0.4 |
|
| 2017 |
Kawashima Y, Hirao K. Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets. The Journal of Physical Chemistry. A. 121: 2035-2045. PMID 28199126 DOI: 10.1021/Acs.Jpca.7B00162 |
0.461 |
|
| 2016 |
Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, et al. Blind test of density-functional-based methods on intermolecular interaction energies. The Journal of Chemical Physics. 145: 124105. PMID 27782652 DOI: 10.1063/1.4961095 |
0.375 |
|
| 2016 |
Chan B, Song JW, Kawashima Y, Hirao K. Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations. Journal of Computational Chemistry. PMID 26931189 DOI: 10.1002/Jcc.24327 |
0.333 |
|
| 2016 |
Maekawa S, Sato R, Hirao K, Shigeta Y. Solvent effects on excited-state electron-transfer rate of pyrene-labeled deoxyuridine: A theoretical study Chemical Physics Letters. 644: 25-30. DOI: 10.1016/J.Cplett.2015.11.037 |
0.368 |
|
| 2015 |
Song JW, Hirao K. Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)]. The Journal of Chemical Physics. 143: 144112. PMID 26472368 DOI: 10.1063/1.4932687 |
0.396 |
|
| 2015 |
Song JW, Hirao K. Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional. The Journal of Chemical Physics. 143: 024102. PMID 26178085 DOI: 10.1063/1.4923264 |
0.324 |
|
| 2015 |
Maekawa S, Matsui T, Hirao K, Shigeta Y. Theoretical study on reaction mechanisms of nitrite reduction by copper nitrite complexes: toward understanding and controlling possible mechanisms of copper nitrite reductase. The Journal of Physical Chemistry. B. 119: 5392-403. PMID 25845517 DOI: 10.1021/Acs.Jpcb.5B01356 |
0.308 |
|
| 2015 |
Chan B, Song JW, Kawashima Y, Hirao K. Toward the complete range separation of non-hybrid exchange-correlation functional. Journal of Computational Chemistry. 36: 871-7. PMID 25716472 DOI: 10.1002/Jcc.23867 |
0.331 |
|
| 2015 |
Kar R, Borpuzari MP, Song JW, Hirao K. Molecules relevant for organic photovoltaics: a range-separated density functional study Molecular Physics. DOI: 10.1080/00268976.2015.1059512 |
0.351 |
|
| 2015 |
El-Nahas AM, Simmie JM, Mangood AH, Hirao K, Song JW, Watson MA, Taketsugu T, Koga N. Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1–C5 oxygenates Molecular Physics. DOI: 10.1080/00268976.2014.1002552 |
0.358 |
|
| 2014 |
Tsuneda T, Hirao K. Self-interaction corrections in density functional theory. The Journal of Chemical Physics. 140: 18A513. PMID 24832321 DOI: 10.1063/1.4866996 |
0.316 |
|
| 2014 |
Song JW, Hirao K. What makes differences between intra- and inter-molecular charge transfer excitations in conjugated long-chained polyene? EOM-CCSD and LC-BOP study Theoretical Chemistry Accounts. 133: 1-9. DOI: 10.1007/S00214-013-1438-5 |
0.37 |
|
| 2014 |
Tsuneda T, Hirao K. Long‐range correction for density functional theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 375-390. DOI: 10.1002/Wcms.1178 |
0.421 |
|
| 2013 |
Kar R, Song JW, Sato T, Hirao K. Long-range corrected density functionals combined with local response dispersion: A promising method for weak interactions. Journal of Computational Chemistry. 34: 2353-9. PMID 23913672 DOI: 10.1002/Jcc.23396 |
0.373 |
|
| 2013 |
Song JW, Giorgi G, Yamashita K, Hirao K. Communication: Singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis. The Journal of Chemical Physics. 138: 241101. PMID 23822220 DOI: 10.1063/1.4811775 |
0.348 |
|
| 2013 |
Kar R, Song JW, Hirao K. Long-range corrected functionals satisfy Koopmans' theorem: calculation of correlation and relaxation energies. Journal of Computational Chemistry. 34: 958-64. PMID 23299544 DOI: 10.1002/Jcc.23222 |
0.42 |
|
| 2013 |
Song JW, Hirao K. Long-range corrected density functional theory with optimized one-parameter progressive correlation functional (LC-BOP12 and LCgau-BOP12) Chemical Physics Letters. 563: 15-19. DOI: 10.1016/J.Cplett.2013.01.064 |
0.329 |
|
| 2012 |
Song JW, Yamashita K, Hirao K. Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh). The Journal of Chemical Physics. 137: 244105. PMID 23277926 DOI: 10.1063/1.4772401 |
0.41 |
|
| 2011 |
Nakatsuka Y, Tsuneda T, Sato T, Hirao K. Theoretical Investigations on the Photoinduced Phase Transition Mechanism of Tetrathiafulvalene-p-chloranil. Journal of Chemical Theory and Computation. 7: 2233-9. PMID 26606492 DOI: 10.1021/Ct200072E |
0.313 |
|
| 2011 |
Nakata A, Tsuneda T, Hirao K. Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions. The Journal of Chemical Physics. 135: 224106. PMID 22168679 DOI: 10.1063/1.3665890 |
0.388 |
|
| 2011 |
Song JW, Peng D, Hirao K. A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97). Journal of Computational Chemistry. 32: 3269-75. PMID 21953560 DOI: 10.1002/Jcc.21912 |
0.417 |
|
| 2011 |
Song JW, Yamashita K, Hirao K. Communication: a new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue-Burke-Ernzerhof). The Journal of Chemical Physics. 135: 071103. PMID 21861548 DOI: 10.1063/1.3628522 |
0.373 |
|
| 2011 |
Mizukami W, Nakajima T, Hirao K, Yanai T. A dual-level approach to four-component relativistic density-functional theory Chemical Physics Letters. 508: 177-181. DOI: 10.1016/J.Cplett.2011.04.031 |
0.392 |
|
| 2011 |
Song J, Tsuneda T, Sato T, Hirao K. An examination of density functional theories on isomerization energy calculations of organic molecules Theoretical Chemistry Accounts. 130: 851-857. DOI: 10.1007/S00214-011-0997-6 |
0.428 |
|
| 2011 |
Singh RK, Tsuneda T, Hirao K. An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculations Theoretical Chemistry Accounts. 130: 153-160. DOI: 10.1007/S00214-011-0944-6 |
0.328 |
|
| 2011 |
Peng D, Hirao K. The symmetrized random matrix approach, an efficient method to obtain relativistic molecular symmetry adapted functions Theoretical Chemistry Accounts. 129: 517-525. DOI: 10.1007/S00214-011-0891-2 |
0.334 |
|
| 2010 |
Tsuneda T, Song JW, Suzuki S, Hirao K. On Koopmans' theorem in density functional theory. The Journal of Chemical Physics. 133: 174101. PMID 21054000 DOI: 10.1063/1.3491272 |
0.411 |
|
| 2010 |
Gopakumar G, Abe M, Das BP, Hada M, Hirao K. Relativistic calculations of ground and excited states of LiYb molecule for ultracold photoassociation spectroscopy studies. The Journal of Chemical Physics. 133: 124317. PMID 20886942 DOI: 10.1063/1.3475568 |
0.428 |
|
| 2010 |
Kurashige Y, Nakajima T, Sato T, Hirao K. Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method. The Journal of Chemical Physics. 132: 244107. PMID 20590181 DOI: 10.1063/1.3457363 |
0.334 |
|
| 2010 |
Nakatsuka Y, Nakajima T, Hirao K. Electron-nucleus cusp correction scheme for the relativistic zeroth-order regular approximation quantum Monte Carlo method. The Journal of Chemical Physics. 132: 174108. PMID 20459157 DOI: 10.1063/1.3418557 |
0.375 |
|
| 2010 |
Song JW, Tsuneda T, Sato T, Hirao K. Calculations of alkane energies using long-range corrected DFT combined with intramolecular van der Waals correlation. Organic Letters. 12: 1440-3. PMID 20218635 DOI: 10.1021/Ol100082Z |
0.414 |
|
| 2010 |
Nakatsuka Y, Nakajima T, Nakata M, Hirao K. Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian. The Journal of Chemical Physics. 132: 054102. PMID 20136300 DOI: 10.1063/1.3298912 |
0.37 |
|
| 2010 |
Nakata A, Tsuneda T, Hirao K. Modified regional self-interaction correction method based on the pseudospectral method. The Journal of Physical Chemistry. A. 114: 8521-8. PMID 20099795 DOI: 10.1021/Jp909915D |
0.359 |
|
| 2010 |
Miyachi H, Matsui T, Shigeta Y, Hirao K. Effects of mercury(II) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine-mercury(II)-thymine nucleobase pairs. Physical Chemistry Chemical Physics : Pccp. 12: 909-17. PMID 20066376 DOI: 10.1039/B912807G |
0.321 |
|
| 2010 |
Abe M, Suzuki T, Fujii Y, Hada M, Hirao K. Erratum: “An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations” [J. Chem. Phys. 129, 164309 (2008)] Journal of Chemical Physics. 132: 119902. DOI: 10.1063/1.3357985 |
0.338 |
|
| 2009 |
Song JW, Watson MA, Hirao K. An improved long-range corrected hybrid functional with vanishing Hartree-Fock exchange at zero interelectronic distance (LC2gau-BOP). The Journal of Chemical Physics. 131: 144108. PMID 19831434 DOI: 10.1063/1.3243819 |
0.4 |
|
| 2009 |
Nakata A, Tsuneda T, Hirao K. Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations. Journal of Computational Chemistry. 30: 2583-93. PMID 19373834 DOI: 10.1002/Jcc.21262 |
0.45 |
|
| 2009 |
Peng D, Hirao K. An arbitrary order Douglas-Kroll method with polynomial cost. The Journal of Chemical Physics. 130: 044102. PMID 19191372 DOI: 10.1063/1.3068310 |
0.33 |
|
| 2009 |
Tsuneda T, Hirosawa T, Nakatsuka Y, Hirao K. Theoretical Investigations on How to Reproduce d-π Bonds : Transition-Metal Cation-Benzene Complex Calculations Bulletin of the Chemical Society of Japan. 82: 1367-1371. DOI: 10.1246/Bcsj.82.1367 |
0.387 |
|
| 2009 |
Seidler P, Kaga T, Yagi K, Christiansen O, Hirao K. On the coupling strength in potential energy surfaces for vibrational calculations Chemical Physics Letters. 483: 138-142. DOI: 10.1016/J.Cplett.2009.10.018 |
0.387 |
|
| 2009 |
Tsuji T, Onoda M, Otani Y, Ohwada T, Nakajima T, Hirao K. Theoretical study on the excited states of heteroarene chromophores: Comparison of calculated and experimental values Chemical Physics Letters. 473: 196-200. DOI: 10.1016/J.Cplett.2009.03.066 |
0.391 |
|
| 2009 |
Sakimoto Y, Hirao K, Musaev DG. Theoretical insights into the thiol reductase activity of ebtellur International Journal of Quantum Chemistry. 109: 2297-2307. DOI: 10.1002/Qua.22158 |
0.335 |
|
| 2008 |
Matsui T, Miyachi H, Sato T, Shigeta Y, Hirao K. Structural origin of copper ion containing artificial DNA: a density functional study. The Journal of Physical Chemistry. B. 112: 16960-5. PMID 19367866 DOI: 10.1021/Jp8080707 |
0.34 |
|
| 2008 |
Song JW, Watson MA, Nakata A, Hirao K. Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP). The Journal of Chemical Physics. 129: 184113. PMID 19045392 DOI: 10.1063/1.3010372 |
0.402 |
|
| 2008 |
Watson MA, Hirao K. A linear-scaling spectral-element method for computing electrostatic potentials. The Journal of Chemical Physics. 129: 184107. PMID 19045386 DOI: 10.1063/1.3009264 |
0.347 |
|
| 2008 |
Abe M, Suzuki T, Fujii Y, Hada M, Hirao K. An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations. The Journal of Chemical Physics. 129: 164309. PMID 19045268 DOI: 10.1063/1.2992616 |
0.342 |
|
| 2008 |
Yagi K, Okano Y, Sato T, Kawashima Y, Tsuneda T, Hirao K. Water cluster anions studied by the long-range corrected density functional theory. The Journal of Physical Chemistry. A. 112: 9845-53. PMID 18778041 DOI: 10.1021/Jp802927D |
0.424 |
|
| 2008 |
Furuhama A, Dupuis M, Hirao K. Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers. Physical Chemistry Chemical Physics : Pccp. 10: 2033-42. PMID 18688356 DOI: 10.1039/B713456H |
0.338 |
|
| 2008 |
Song JW, Watson MA, Sekino H, Hirao K. Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals. The Journal of Chemical Physics. 129: 024117. PMID 18624526 DOI: 10.1063/1.2936830 |
0.36 |
|
| 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 |
0.38 |
|
| 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 |
0.346 |
|
| 2008 |
Yui H, Nakajima T, Hirao K, Sawada T. Electron-enhanced vibrational spectroscopy: a theoretical approach. Analytical Sciences : the International Journal of the Japan Society For Analytical Chemistry. 24: 111-4. PMID 18187858 DOI: 10.2116/Analsci.24.111 |
0.335 |
|
| 2008 |
Tokura S, Sato T, Tsuneda T, Nakajima T, Hirao K. A dual-level state-specific time-dependent density-functional theory. Journal of Computational Chemistry. 29: 1187-97. PMID 18161684 DOI: 10.1002/Jcc.20871 |
0.412 |
|
| 2008 |
Shigeta Y, Miyachi H, Matsui T, Hirao K. Dynamic Quantum Isotope Effects on Multiple Proton-Transfer Reactions Bulletin of the Chemical Society of Japan. 81: 1230-1240. DOI: 10.1246/Bcsj.81.1230 |
0.306 |
|
| 2007 |
Song JW, Tokura S, Sato T, Watson MA, Hirao K. An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP). The Journal of Chemical Physics. 127: 154109. PMID 17949134 DOI: 10.1063/1.2790017 |
0.346 |
|
| 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 |
0.352 |
|
| 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 |
0.378 |
|
| 2007 |
Kurashige Y, Nakajima T, Kurashige S, Hirao K, Nishikitani Y. Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells. The Journal of Physical Chemistry. A. 111: 5544-8. PMID 17539619 DOI: 10.1021/Jp0720688 |
0.417 |
|
| 2007 |
Song JW, Hirosawa T, Tsuneda T, Hirao K. Long-range corrected density functional calculations of chemical reactions: redetermination of parameter. The Journal of Chemical Physics. 126: 154105. PMID 17461612 DOI: 10.1063/1.2721532 |
0.424 |
|
| 2007 |
Kurashige Y, Nakajima T, Hirao K. Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals. The Journal of Chemical Physics. 126: 144106. PMID 17444700 DOI: 10.1063/1.2716638 |
0.313 |
|
| 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 |
0.383 |
|
| 2007 |
Bobrowski M, Liwo A, Hirao K. Theoretical study of the energetics of the reactions of triplet dioxygen with hydroquinone, semiquinone, and their protonated forms: relation to the mechanism of superoxide generation in the respiratory chain. The Journal of Physical Chemistry. B. 111: 3543-9. PMID 17388501 DOI: 10.1021/Jp065603X |
0.378 |
|
| 2007 |
Chiba M, Tsuneda T, Hirao K. Long-range corrected time-dependent density functional study on fluorescence of 4,4'-dimethylaminobenzonitrile. The Journal of Chemical Physics. 126: 034504. PMID 17249881 DOI: 10.1063/1.2426335 |
0.301 |
|
| 2007 |
Gopakumar G, Das BP, Chaudhuri RK, Mukherjee D, Hirao K. Relativistic coupled-cluster calculations of parity nonconservation in Ba+ by the sum-over-states approach. The Journal of Chemical Physics. 126: 014301. PMID 17212492 DOI: 10.1063/1.2404664 |
0.375 |
|
| 2007 |
Sekino H, Maeda Y, Kamiya M, Hirao K. Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction. The Journal of Chemical Physics. 126: 014107. PMID 17212490 DOI: 10.1063/1.2428291 |
0.374 |
|
| 2007 |
Fujisaki H, Yagi K, Hirao K, Straub JE. Quantum dynamics of N-methylacetamide studied by the vibrational configuration interaction method Chemical Physics Letters. 443: 6-11. DOI: 10.1016/J.Cplett.2007.06.067 |
0.352 |
|
| 2007 |
Shigeta Y, Miyachi H, Hirao K. Quantal cumulant dynamics II: An efficient time-reversible integrator Chemical Physics Letters. 443: 414-419. DOI: 10.1016/J.Cplett.2007.06.064 |
0.31 |
|
| 2007 |
Tokura S, Yagi K, Tsuneda T, Hirao K. Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory Chemical Physics Letters. 436: 30-35. DOI: 10.1016/J.Cplett.2007.01.019 |
0.422 |
|
| 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 |
0.368 |
|
| 2007 |
Yanai T, Harrison RJ, Nakajima T, Ishikawa Y, Hirao K. New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors International Journal of Quantum Chemistry. 107: 1382-1389. DOI: 10.1002/Qua.21266 |
0.385 |
|
| 2006 |
Shigeta Y, Miyachi H, Hirao K. Quantal cumulant dynamics: general theory. The Journal of Chemical Physics. 125: 244102. PMID 17199335 DOI: 10.1063/1.2404677 |
0.33 |
|
| 2006 |
Abe M, Nakajima T, Hirao K. The relativistic complete active-space second-order perturbation theory with the four-component Dirac Hamiltonian. The Journal of Chemical Physics. 125: 234110. PMID 17190550 DOI: 10.1063/1.2404666 |
0.443 |
|
| 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 |
0.413 |
|
| 2006 |
Nakajima T, Hirao K. A dual-level approach to density-functional theory. The Journal of Chemical Physics. 124: 184108. PMID 16709098 DOI: 10.1063/1.2198529 |
0.383 |
|
| 2006 |
Furuhama A, Dupuis M, Hirao K. Reactions associated with ionization in water: a direct ab initio dynamics study of ionization in (H2O)17. Journal of Chemical Physics. 124: 164310-164310. PMID 16674138 DOI: 10.1063/1.2194904 |
0.303 |
|
| 2006 |
Chiba M, Tsuneda T, Hirao K. Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory. The Journal of Chemical Physics. 124: 144106. PMID 16626179 DOI: 10.1063/1.2186995 |
0.447 |
|
| 2006 |
Roy RK, Usha V, Patel BK, Hirao K. Acetalization and thioacetalization of cabonyl compounds: a case study based on global and local electrophilicity descriptors. Journal of Computational Chemistry. 27: 773-80. PMID 16526037 DOI: 10.1002/Jcc.20377 |
0.586 |
|
| 2006 |
Oyanagi C, Yagi K, Taketsugu T, Hirao K. Highly accurate potential-energy and dipole moment surfaces for vibrational state calculations of methane. The Journal of Chemical Physics. 124: 64311. PMID 16483211 DOI: 10.1063/1.2162891 |
0.4 |
|
| 2006 |
Tokura S, Tsuneda T, Hirao K. Long-Range-Corrected Time-Dependent Density Functional Study On Electronic Spectra Of Five-Membered Ring Compounds And Free-Base Porphyrin Journal of Theoretical and Computational Chemistry. 5: 925-944. DOI: 10.1142/S0219633606002684 |
0.421 |
|
| 2006 |
Gopakumar G, Sur C, Das BP, Chaudhuri RK, Mukherjee D, Hirao K. Random phase approximation for allowed and parity non-conserving electric dipole transition amplitudes and its connection with many-body perturbation theory and coupled-cluster theory Journal of Theoretical and Computational Chemistry. 5: 945-956. DOI: 10.1142/S0219633606002611 |
0.32 |
|
| 2006 |
Nakajima T, Hirao K. An approximate second-order Møller–Plesset perturbation approach for large molecular calculations Chemical Physics Letters. 427: 225-229. DOI: 10.1016/J.Cplett.2006.06.059 |
0.325 |
|
| 2006 |
Chiba M, Tsuneda T, Hirao K. An efficient state-specific scheme of time-dependent density functional theory Chemical Physics Letters. 420: 391-396. DOI: 10.1016/J.Cplett.2006.01.015 |
0.42 |
|
| 2005 |
Miyachi H, Shigeta Y, Hirao K. Theoretical study of the mechanism of hydrogenation of side-on coordinated dinitrogen activated by Zr binuclear complexes ([(eta5-C5Me4H)2Zr]2(mu2,eta2,eta2-N2)). The Journal of Physical Chemistry. A. 109: 8800-8. PMID 16834283 DOI: 10.1021/Jp053308R |
0.307 |
|
| 2005 |
Roy RK, Usha V, Paulovic J, Hirao K. Are the local electrophilicity descriptors reliable indicators of global electrophilicity trends? The Journal of Physical Chemistry. A. 109: 4601-6. PMID 16833797 DOI: 10.1021/Jp046505J |
0.576 |
|
| 2005 |
Sato T, Tsuneda T, Hirao K. A density-functional study on pi-aromatic interaction: benzene dimer and naphthalene dimer. The Journal of Chemical Physics. 123: 104307. PMID 16178597 DOI: 10.1063/1.2011396 |
0.434 |
|
| 2005 |
Kamiya M, Sekino H, Tsuneda T, Hirao K. Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method. The Journal of Chemical Physics. 122: 234111. PMID 16008434 DOI: 10.1063/1.1935514 |
0.363 |
|
| 2005 |
Paulovic J, Gagliardi L, Dyke JM, Hirao K. A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms. The Journal of Chemical Physics. 122: 144317. PMID 15847532 DOI: 10.1063/1.1879832 |
0.325 |
|
| 2005 |
Yanagisawa S, Tsuneda T, Hirao K. Investigation Of Dominant Electron Configurations In Time-Dependent Density Functional Theory Journal of Theoretical and Computational Chemistry. 4: 265-280. DOI: 10.1142/S0219633605001507 |
0.44 |
|
| 2005 |
Sato T, Tsuneda T, Hirao K. Van der Waals interactions studied by density functional theory Molecular Physics. 103: 1151-1164. DOI: 10.1080/00268970412331333474 |
0.442 |
|
| 2005 |
Yanagisawa S, Tsuneda T, Hirao K, Matsuzaki Y. Theoretical investigation of adsorption of organic molecules onto Fe(110) surface Journal of Molecular Structure-Theochem. 716: 45-60. DOI: 10.1016/J.Theochem.2004.10.043 |
0.307 |
|
| 2005 |
Abe M, Mori S, Nakajima T, Hirao K. Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study Chemical Physics. 311: 129-137. DOI: 10.1016/J.Chemphys.2004.09.035 |
0.408 |
|
| 2005 |
Nakajima T, Hirao K. Recent Development of Relativistic Molecular Theory Monatshefte Fur Chemie. 136: 965-986. DOI: 10.1007/S00706-005-0304-0 |
0.333 |
|
| 2005 |
Cimpoesu F, Hirao K, Ferbinteanu M, Fukuda Y, Linert W. New Keys for Old Keywords. Case Studies within the Updated Paradigms of the Hybridization and Aromaticity Monatshefte Fur Chemie. 136: 1071-1085. DOI: 10.1007/S00706-005-0286-Y |
0.306 |
|
| 2004 |
Nakajima T, Hirao K. Pseudospectral approach to relativistic molecular theory. The Journal of Chemical Physics. 121: 3438-45. PMID 15303907 DOI: 10.1063/1.1775791 |
0.327 |
|
| 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 |
0.444 |
|
| 2004 |
Yagi K, Takayanagi T, Taketsugu T, Hirao K. The effect of spin-orbit coupling on fast neutral chemical reaction O(3P)+CH3-->CH3O. The Journal of Chemical Physics. 120: 10395-403. PMID 15268067 DOI: 10.1063/1.1737732 |
0.379 |
|
| 2004 |
Paulovic J, Gagliardi L, Dyke JM, Hirao K. The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study. The Journal of Chemical Physics. 120: 9998-10001. PMID 15268019 DOI: 10.1063/1.1730034 |
0.386 |
|
| 2004 |
Tawada Y, Tsuneda T, Yanagisawa S, Yanai T, Hirao K. A long-range-corrected time-dependent density functional theory. The Journal of Chemical Physics. 120: 8425-33. PMID 15267767 DOI: 10.1063/1.1688752 |
0.429 |
|
| 2004 |
Nakao Y, Hirao K. A local second-order Møller-Plesset method with localized orbitals: a parallelized efficient electron correlation method. The Journal of Chemical Physics. 120: 6375-80. PMID 15267526 DOI: 10.1063/1.1650304 |
0.369 |
|
| 2004 |
Mil'nikov GV, Yagi K, Taketsugu T, Nakamura H, Hirao K. Simple and accurate method to evaluate tunneling splitting in polyatomic molecules. The Journal of Chemical Physics. 120: 5036-45. PMID 15267369 DOI: 10.1063/1.1647052 |
0.412 |
|
| 2004 |
Yagi K, Hirao K, Taketsugu T, Schmidt MW, Gordon MS. Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6. The Journal of Chemical Physics. 121: 1383-9. PMID 15260682 DOI: 10.1063/1.1764501 |
0.403 |
|
| 2004 |
Paulovic J, Cimpoesu F, Ferbinteanu M, Hirao K. Mechanism of ferromagnetic coupling in copper(II)-gadolinium(III) complexes. Journal of the American Chemical Society. 126: 3321-31. PMID 15012163 DOI: 10.1021/Ja030628K |
0.343 |
|
| 2004 |
Kobayashi Y, Tajima N, Nakano H, Hirao K. Selective Catalytic Reduction of Nitric Oxide by Ammonia: The Activation Mechanism Journal of Physical Chemistry B. 108: 12264-12266. DOI: 10.1021/Jp047957Z |
0.333 |
|
| 2004 |
Kurashige Y, Nakano H, Hirao K. The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions† Journal of Physical Chemistry A. 108: 3064-3067. DOI: 10.1021/Jp031133K |
0.34 |
|
| 2004 |
Kurashige Y, Nakano H, Nakao Y, Hirao K. The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method Chemical Physics Letters. 400: 425-429. DOI: 10.1016/J.Cplett.2004.10.141 |
0.331 |
|
| 2004 |
Yagi K, Mil’nikov GV, Taketsugu T, Hirao K, Nakamura H. Effect of out-of-plane vibration on the hydrogen atom transfer reaction in malonaldehyde Chemical Physics Letters. 397: 435-440. DOI: 10.1016/J.Cplett.2004.09.009 |
0.39 |
|
| 2004 |
Ishikawa Y, Yilmaz H, Yanai T, Nakajima T, Hirao K. Direct ab initio molecular dynamics study of CH3++Benzene Chemical Physics Letters. 396: 16-20. DOI: 10.1016/J.Cplett.2004.07.104 |
0.324 |
|
| 2004 |
Deka RC, Roy RK, Hirao K. Local reactivity descriptors to predict the strength of Lewis acid sites in alkali cation-exchanged zeolites Chemical Physics Letters. 389: 186-190. DOI: 10.1016/J.Cplett.2004.03.094 |
0.58 |
|
| 2003 |
Tsuneda T, Kamiya M, Hirao K. Regional self-interaction correction of density functional theory. Journal of Computational Chemistry. 24: 1592-8. PMID 12926003 DOI: 10.1002/Jcc.10279 |
0.377 |
|
| 2003 |
Witek HA, Nakano H, Hirao K. Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems. Journal of Computational Chemistry. 24: 1390-400. PMID 12868104 DOI: 10.1002/Jcc.10311 |
0.676 |
|
| 2003 |
Nakano H, Hirao K. Recent Advances in Multireference-Based Perturbation Theory Bulletin of the Korean Chemical Society. 24: 812-816. DOI: 10.5012/Bkcs.2003.24.6.812 |
0.362 |
|
| 2003 |
Ajitha D, Hirao K, Pal S. Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach Collection of Czechoslovak Chemical Communications. 68: 47-60. DOI: 10.1135/Cccc20030047 |
0.581 |
|
| 2003 |
Ikeda S, Nakajima T, Hirao K. A theoretical study of transition metal hydroxides: CuOH, AgOH and AuOH Molecular Physics. 101: 105-110. DOI: 10.1080/00268970210158696 |
0.416 |
|
| 2003 |
Nakajima T, Hirao K. Extended Douglas–Kroll transformations applied to the relativistic many-electron Hamiltonian Journal of Chemical Physics. 119: 4105-4111. DOI: 10.1063/1.1594173 |
0.331 |
|
| 2003 |
Mil’nikov GV, Yagi K, Taketsugu T, Nakamura H, Hirao K. Tunneling splitting in polyatomic molecules: Application to malonaldehyde Journal of Chemical Physics. 119: 10-13. DOI: 10.1063/1.1586252 |
0.38 |
|
| 2003 |
Paulovič J, Nakajima T, Hirao K, Lindh R, Malmqvist PÅ. Relativistic and correlated calculations on the ground and excited states of ThO Journal of Chemical Physics. 119: 798-805. DOI: 10.1063/1.1578053 |
0.374 |
|
| 2003 |
Witek HA, Nakano H, Hirao K. Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects Journal of Chemical Physics. 118: 8197-8206. DOI: 10.1063/1.1563618 |
0.658 |
|
| 2003 |
Fedorov DG, Nakajima T, Hirao K. An ab initio study of excited states of U and UF Journal of Chemical Physics. 118: 4970-4975. DOI: 10.1063/1.1545105 |
0.389 |
|
| 2003 |
Yagi K, Oyanagi C, Taketsugu T, Hirao K. Ab initio potential energy surface for vibrational state calculations of H2CO Journal of Chemical Physics. 118: 1653-1660. DOI: 10.1063/1.1531105 |
0.409 |
|
| 2003 |
Musaev DG, Hirao K. Reactivity of [1,2-Benzisotellurazol-3(2H)-one] with Peroxynitrous Acid: Comparison with Ebselen Analogues Journal of Physical Chemistry A. 107: 9984-9990. DOI: 10.1021/Jp035969Z |
0.317 |
|
| 2003 |
and YS, Hirao K, Musaev DG. Reactivity of Ebtellur Derivatives with the Peroxynitrite Anion: Comparison with Their Ebselen Analogues Journal of Physical Chemistry A. 107: 5631-5639. DOI: 10.1021/Jp035191H |
0.344 |
|
| 2003 |
Deka RC, Ajitha D, Hirao K. Adsorption of small molecules in zeolites: A local hard-soft acid-base approach Journal of Physical Chemistry B. 107: 8574-8577. DOI: 10.1021/Jp034311I |
0.386 |
|
| 2003 |
Musaev DG, Hirao K. Differences and similarities in the reactivity of peroxynitrite anion and peroxynitrous acid with ebselen. A theoretical study Journal of Physical Chemistry A. 107: 1563-1573. DOI: 10.1021/Jp027324P |
0.321 |
|
| 2003 |
Yui H, Nakajima T, Hirao K, Sawada T. Enhancement of the Stimulated Raman Scattering of Benzene-Toluene Mixtures under Strong Excitation Condition in the Liquid Phase Journal of Physical Chemistry A. 107: 968-973. DOI: 10.1021/Jp021993L |
0.311 |
|
| 2003 |
Cimpoesu F, Hirao K. The Ab Initio Analytical Approach of Vibronic Quantities: Application to Inorganic Stereochemistry Advances in Quantum Chemistry. 44: 369-387. DOI: 10.1016/S0065-3276(03)44024-0 |
0.417 |
|
| 2003 |
Cimpoesu F, Hirao K, Stanica N, Chihaia V. The Spin Hamiltonian Effective Approach to the Vibronic Effects–Selected Cases Advances in Quantum Chemistry. 44: 273-288. DOI: 10.1016/S0065-3276(03)44017-3 |
0.327 |
|
| 2003 |
Sorakubo K, Yanai T, Nakayama K, Kamiya M, Nakano H, Hirao K. A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals Theoretical Chemistry Accounts. 110: 328-337. DOI: 10.1007/S00214-003-0477-8 |
0.434 |
|
| 2003 |
Yokoyama K, Nakano H, Hirao K, Finley JP. Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H2 and HF Theoretical Chemistry Accounts. 110: 185-189. DOI: 10.1007/S00214-003-0473-Z |
0.409 |
|
| 2002 |
Witek HA, Choe YK, Finley JP, Hirao K. Intruder state avoidance multireference Møller-Plesset perturbation theory. Journal of Computational Chemistry. 23: 957-65. PMID 12116401 DOI: 10.1002/Jcc.10098 |
0.681 |
|
| 2002 |
Nakano H, Uchiyama R, Hirao K. Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions. Journal of Computational Chemistry. 23: 1166-75. PMID 12116386 DOI: 10.1002/Jcc.10050 |
0.442 |
|
| 2002 |
Nakajima T, Yanai T, Hirao K. Relativistic electronic structure theory. Journal of Computational Chemistry. 23: 847-60. PMID 12012361 DOI: 10.1002/Jcc.10059 |
0.407 |
|
| 2002 |
Nakajima T, Tsuneda T, Nakano H, Hirao K. Recent Advances In Electronic Structure Theory Journal of Theoretical and Computational Chemistry. 1: 109-136. DOI: 10.1142/S0219633602000105 |
0.349 |
|
| 2002 |
Nakao Y, Choe Y, Nakayama K, Hirao K. A CASCI-MRMP method based on Kohn—Sham orbitals Molecular Physics. 100: 729-745. DOI: 10.1080/00268970110095138 |
0.442 |
|
| 2002 |
Kamiya M, Tsuneda T, Hirao K. A density functional study of van der Waals interactions Journal of Chemical Physics. 117: 6010-6015. DOI: 10.1063/1.1501132 |
0.389 |
|
| 2002 |
Ajitha D, Fedorov DG, Finley JP, Hirao K. Photodissociation of alkyl and aryl iodides and effect of fluorination: Analysis of proposed mechanisms and vertical excitations by spin–orbit ab initio study Journal of Chemical Physics. 117: 7068-7076. DOI: 10.1063/1.1499724 |
0.391 |
|
| 2002 |
Abe M, Nakajima T, Hirao K. A theoretical study of the low-lying states of the AuSi molecule: An assignment of the excited A and D states Journal of Chemical Physics. 117: 7960-7967. DOI: 10.1063/1.1494981 |
0.426 |
|
| 2002 |
Dupuis M, Kawashima Y, Hirao K. A polarizable mixed Hamiltonian model of electronic structure for solvated excited states. II. Application to the blue shift of the H2CO 1(π*←n) excitation in water Journal of Chemical Physics. 117: 1256-1268. DOI: 10.1063/1.1483859 |
0.372 |
|
| 2002 |
Dupuis M, Aida M, Kawashima Y, Hirao K. A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2) Journal of Chemical Physics. 117: 1242-1255. DOI: 10.1063/1.1483858 |
0.424 |
|
| 2002 |
Paulovič J, Nakajima T, Hirao K, Seijo L. Third-order Douglas-Kroll ab initio model potential for actinide elements Journal of Chemical Physics. 117: 3597-3604. DOI: 10.1063/1.1483850 |
0.403 |
|
| 2002 |
Kawashima Y, Dupuis M, Hirao K. Monte Carlo microsolvation simulations for excited states using a mixed-Hamiltonian model with polarizable and vibrating waters: Applications to the blueshift of the H2CO 1(π*←n) excitation Journal of Chemical Physics. 117: 248-257. DOI: 10.1063/1.1482700 |
0.406 |
|
| 2002 |
Yanai T, Nakajima T, Ishikawa Y, Hirao K. A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors Journal of Chemical Physics. 116: 10122-10128. DOI: 10.1063/1.1479351 |
0.316 |
|
| 2002 |
Nakajima T, Hirao K. Accurate relativistic Gaussian basis sets determined by the third-order Douglas–Kroll approximation with a finite-nucleus model Journal of Chemical Physics. 116: 8270-8275. DOI: 10.1063/1.1470496 |
0.37 |
|
| 2002 |
Witek HA, Fedorov DG, Hirao K, Viel A, Widmark PO. Theoretical study of the unusual potential energy curve of the A1Σ+ state of AgH Journal of Chemical Physics. 116: 8396-8406. DOI: 10.1063/1.1465403 |
0.692 |
|
| 2002 |
Yagi K, Taketsugu T, Hirao K. A new analytic form of ab initio potential energy function: An application to H2O Journal of Chemical Physics. 116: 3963-3966. DOI: 10.1063/1.1448828 |
0.395 |
|
| 2002 |
Lie W, Fedorov DG, Hirao K. Theoretical study of the reaction XY4 = XY3+Y, where X = C, Si, Ge, Sn, Pb and Y = CH3, C2H5 Journal of Physical Chemistry A. 106: 7057-7061. DOI: 10.1021/Jp026000Y |
0.379 |
|
| 2002 |
Deka RC, Hirao K. Lewis acidity and basicity of cation-exchanged zeolites: QM/MM and density functional studies Journal of Molecular Catalysis a-Chemical. 181: 275-282. DOI: 10.1016/S1381-1169(01)00372-7 |
0.311 |
|
| 2002 |
Ishikawa Y, Nakajima T, Yanai T, Hirao K. Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F−(H2O) anion complex Chemical Physics Letters. 363: 458-464. DOI: 10.1016/S0009-2614(02)01207-1 |
0.323 |
|
| 2002 |
Tsuchiya T, Nakajima T, Hirao K, Seijo L. A third-order Douglas-Kroll ab initio model potential for the lanthanides Chemical Physics Letters. 361: 334-340. DOI: 10.1016/S0009-2614(02)00953-3 |
0.421 |
|
| 2001 |
Yagi K, Taketsugu T, Hirao K. Generation of full-dimensional potential energy surface of intramolecular hydrogen atom transfer in malonaldehyde and tunneling dynamics Journal of Chemical Physics. 115: 10647-10655. DOI: 10.1063/1.1418436 |
0.405 |
|
| 2001 |
Yanai T, Iikura H, Nakajima T, Ishikawa Y, Hirao K. A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems Journal of Chemical Physics. 115: 8267-8273. DOI: 10.1063/1.1412252 |
0.399 |
|
| 2001 |
Tsuchiya T, Abe M, Nakajima T, Hirao K. Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas–Kroll approximation Journal of Chemical Physics. 115: 4463-4472. DOI: 10.1063/1.1390515 |
0.423 |
|
| 2001 |
Roy RK, Hirao K, Krishnamurty S, Pal S. Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge Journal of Chemical Physics. 115: 2901-2907. DOI: 10.1063/1.1386699 |
0.644 |
|
| 2001 |
Iikura H, Tsuneda T, Yanai T, Hirao K. A long-range correction scheme for generalized-gradient-approximation exchange functionals Journal of Chemical Physics. 115: 3540-3544. DOI: 10.1063/1.1383587 |
0.384 |
|
| 2001 |
Choe Y, Nakao Y, Hirao K. Multireference Møller–Plesset method with a complete active space configuration interaction reference function Journal of Chemical Physics. 115: 621-629. DOI: 10.1063/1.1379328 |
0.417 |
|
| 2001 |
Akinaga Y, Nakajima T, Hirao K. A density functional study on the adsorption of methanethiolate on the (111) surfaces of noble metals Journal of Chemical Physics. 114: 8555-8564. DOI: 10.1063/1.1366336 |
0.316 |
|
| 2001 |
Nakao Y, Hirao K, Taketsugu T. Theoretical study of first-row transition metal oxide cations Journal of Chemical Physics. 114: 7935-7940. DOI: 10.1063/1.1362323 |
0.415 |
|
| 2001 |
Tsuneda T, Kamiya M, Morinaga N, Hirao K. A transversing connection between density functionals Journal of Chemical Physics. 114: 6505-6513. DOI: 10.1063/1.1357442 |
0.348 |
|
| 2001 |
Motegi K, Nakajima T, Hirao K, Seijo L. The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian Journal of Chemical Physics. 114: 6000-6006. DOI: 10.1063/1.1356735 |
0.423 |
|
| 2001 |
Yanai T, Nakajima T, Ishikawa Y, Hirao K. A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm Journal of Chemical Physics. 114: 6526-6538. DOI: 10.1063/1.1356012 |
0.378 |
|
| 2001 |
Choe Y, Witek HA, Finley JP, Hirao K. Identifying and removing intruder states in multireference Mo/ller–Plesset perturbation theory Journal of Chemical Physics. 114: 3913-3918. DOI: 10.1063/1.1345510 |
0.653 |
|
| 2001 |
Nakao Y, Hirao K, Taketsugu T. Theoretical study of the water activation by a cobalt cation: Ab initio multireference theory versus density functional theory Journal of Chemical Physics. 114: 5216-5223. DOI: 10.1063/1.1336568 |
0.432 |
|
| 2001 |
Nakano H, Nakatani J, Hirao K. Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions Journal of Chemical Physics. 114: 1133-1141. DOI: 10.1063/1.1332992 |
0.415 |
|
| 2001 |
Roy RK, Tajima N, Hirao K. A Simple Model to Predict Preferable Aldol Products from Unsymmetrical Ketones Using Local Hard−Soft Acid−Base Concept Journal of Physical Chemistry A. 105: 2117-2124. DOI: 10.1021/Jp0040087 |
0.57 |
|
| 2001 |
Nakano H, Nakajima T, Tsuneda T, Hirao K. Research activities of the theoretical chemistry group at the University of Tokyo Journal of Molecular Structure-Theochem. 573: 91-128. DOI: 10.1016/S0166-1280(01)00546-2 |
0.333 |
|
| 2001 |
Takeda K, Tsuchiya T, Nakano H, Taketsugu T, Hirao K. Stability of multiply charged anions of lanthanide hexafluorides LnF62− and LnF63− (Ln=Ce to Lu) Journal of Molecular Structure-Theochem. 537: 107-115. DOI: 10.1016/S0166-1280(00)00667-9 |
0.328 |
|
| 2001 |
Yanagisawa S, Nakajima T, Tsuneda T, Hirao K. The relativistic effect on energies of light elements: a RESC-BOP study Journal of Molecular Structure-Theochem. 537: 63-70. DOI: 10.1016/S0166-1280(00)00662-X |
0.389 |
|
| 2001 |
Deka RC, Tajima N, Hirao K. Influence of isomorphous substitution on acidity of zeolites: ab initio and density functional studies Journal of Molecular Structure-Theochem. 535: 31-38. DOI: 10.1016/S0166-1280(00)00573-X |
0.338 |
|
| 2001 |
Ajitha D, Hirao K. Dipole moments of 2Σ and 2Π states of CN radical at different internuclear distances via Fock space multi-reference coupled cluster linear response approach Chemical Physics Letters. 347: 121-126. DOI: 10.1016/S0009-2614(01)01043-0 |
0.418 |
|
| 2001 |
Kobayashi Y, Nakano H, Hirao K. Multireference Møller–Plesset perturbation theory using spin-dependent orbital energies Chemical Physics Letters. 336: 529-535. DOI: 10.1016/S0009-2614(01)00140-3 |
0.38 |
|
| 2001 |
Fedorov DG, Nakajima T, Hirao K. Analytic gradient for the relativistic elimination of small components (RESCs) approach Chemical Physics Letters. 335: 183-187. DOI: 10.1016/S0009-2614(01)00023-9 |
0.362 |
|
| 2001 |
Yanagisawa S, Tsuneda T, Hirao K. Investigation of the use of density functionals in second‐ and third‐row transition metal dimer calculations Journal of Computational Chemistry. 22: 1995-2009. DOI: 10.1002/Jcc.1148 |
0.421 |
|
| 2000 |
Takeda N, Shibata M, Tajima N, Hirao K, Komiyama M. Kinetic and theoretical studies on the mechanism of alkaline hydrolysis of DNA. Journal of Organic Chemistry. 65: 4391-4396. PMID 10891143 DOI: 10.1021/Jo000323D |
0.335 |
|
| 2000 |
Taketsugu T, Watanabe N, Hirao K. Multidimensional Tunneling Dynamics on HSiOH Cis-Trans Isomerization Using ab initio Potential Energy Surface Progress of Theoretical Physics Supplement. 138: 135-136. DOI: 10.1143/Ptps.138.135 |
0.357 |
|
| 2000 |
Tsuneda T, Hirao K. Parameter-free exchange functional Physical Review B. 62: 15527-15531. DOI: 10.1103/Physrevb.62.15527 |
0.377 |
|
| 2000 |
Yagi K, Taketsugu T, Hirao K, Gordon MS. Direct vibrational self-consistent field method: Applications to H2O and H2CO The Journal of Chemical Physics. 113: 1005-1017. DOI: 10.1063/1.481881 |
0.411 |
|
| 2000 |
Nakajima T, Koga K, Hirao K. Theoretical study of valence photoelectron spectrum of OsO4: A spin-orbit RESC-CASPT2 study Journal of Chemical Physics. 112: 10142-10148. DOI: 10.1063/1.481654 |
0.334 |
|
| 2000 |
Han Y, Hirao K. On the ground-state spectroscopic constants of Tl2 Journal of Chemical Physics. 112: 9353-9355. DOI: 10.1063/1.481555 |
0.347 |
|
| 2000 |
Yanagisawa S, Tsuneda T, Hirao K. An investigation of density functionals: The first-row transition metal dimer calculations Journal of Chemical Physics. 112: 545-553. DOI: 10.1063/1.480546 |
0.441 |
|
| 2000 |
Choe Y, Finley JP, Nakano H, Hirao K. On the performance of diagrammatic complete active space perturbation theory Journal of Chemical Physics. 113: 7773-7778. DOI: 10.1063/1.1316044 |
0.423 |
|
| 2000 |
Nakajima T, Hirao K. The higher-order Douglas–Kroll transformation Journal of Chemical Physics. 113: 7786-7789. DOI: 10.1063/1.1316037 |
0.311 |
|
| 2000 |
Han Y, Hirao K. Density functional studies of UO22+ and AnF6 (An=U, Np, and Pu) using scalar-relativistic effective core potentials Journal of Chemical Physics. 113: 7345-7350. DOI: 10.1063/1.1312827 |
0.367 |
|
| 2000 |
Han Y, Hirao K. Structure and stability of Na6Pb clusters Journal of Chemical Physics. 113: 6613-6617. DOI: 10.1063/1.1311298 |
0.332 |
|
| 2000 |
Witek HA, Nakijima T, Hirao K. Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH Journal of Chemical Physics. 113: 8015-8025. DOI: 10.1063/1.1308554 |
0.664 |
|
| 2000 |
Kobayashi Y, Tajima N, Hirao K. A Theoretical Study on the Reaction Mechanism of the Gas-Phase Decomposition of NO by NH3+and NH4+ Journal of Physical Chemistry A. 104: 6855-6860. DOI: 10.1021/Jp9944637 |
0.386 |
|
| 2000 |
Nakano H, Hirao K. A quasi-complete active space self-consistent field method Chemical Physics Letters. 317: 90-96. DOI: 10.1016/S0009-2614(99)01364-0 |
0.31 |
|
| 2000 |
Deka RC, Roy RK, Hirao K. Basicity of the framework oxygen atom of alkali and alkaline earth-exchanged zeolites: a hard–soft acid–base approach Chemical Physics Letters. 332: 576-582. DOI: 10.1016/S0009-2614(00)01296-3 |
0.583 |
|
| 2000 |
Nakajima T, Hirao K. Numerical illustration of third-order Douglas–Kroll method: atomic and molecular properties of superheavy element 112 Chemical Physics Letters. 329: 511-516. DOI: 10.1016/S0009-2614(00)01035-6 |
0.311 |
|
| 2000 |
Han Y, Hirao K. Two-component coupled-cluster calculations for the hydride of element 111: on the performance of relativistic effective core potentials Chemical Physics Letters. 328: 453-458. DOI: 10.1016/S0009-2614(00)00955-6 |
0.407 |
|
| 2000 |
Finley JP, Hirao K. Multireference Møller–Plesset perturbation theory with non-canonical and non-orthogonal orbitals Chemical Physics Letters. 328: 60-66. DOI: 10.1016/S0009-2614(00)00920-9 |
0.325 |
|
| 2000 |
Finley JP, Hirao K. Second-order many-body perturbation theory with non-canonical and non-orthogonal orbitals Chemical Physics Letters. 328: 51-59. DOI: 10.1016/S0009-2614(00)00919-2 |
0.31 |
|
| 2000 |
Han Y, Hirao K. On the transferability of relativistic pseudopotentials in density-functional calculations: AuH, AuCl, and Au2 Chemical Physics Letters. 324: 453-458. DOI: 10.1016/S0009-2614(00)00655-2 |
0.411 |
|
| 2000 |
Vilkas MJ, Ishikawa Y, Hirao K. Ionization energies and fine structure splittings of highly correlated systems: Zn, zinc-like ions and copper-like ions Chemical Physics Letters. 321: 243-252. DOI: 10.1016/S0009-2614(00)00361-4 |
0.345 |
|
| 2000 |
Kobayashi Y, Kamiya M, Hirao K. The hydrogen abstraction reactions: a multireference Møller–Plesset perturbation (MRMP) theory study Chemical Physics Letters. 319: 695-700. DOI: 10.1016/S0009-2614(00)00202-5 |
0.39 |
|
| 1999 |
Tsuneda T, Suzumura T, Hirao K. A reexamination of exchange energy functionals Journal of Chemical Physics. 111: 5656-5667. DOI: 10.1063/1.479954 |
0.315 |
|
| 1999 |
Choe Y, Nakajima T, Hirao K, Lindh R. Theoretical Study Of The Electronic Ground State Of Iron(Ii) Porphine. Ii Journal of Chemical Physics. 111: 3837-3845. DOI: 10.1063/1.479687 |
0.387 |
|
| 1999 |
Taketsugu T, Watanabe N, Hirao K. Multidimensional tunneling dynamics on HSiOH cis-trans isomerization with interpolated potential energy surface Journal of Chemical Physics. 111: 3410-3419. DOI: 10.1063/1.479625 |
0.38 |
|
| 1999 |
Tsuneda T, Suzumura T, Hirao K. A New One-Parameter Progressive Colle-Salvetti-Type Correlation Functional Journal of Chemical Physics. 110: 10664-10678. DOI: 10.1063/1.479012 |
0.322 |
|
| 1999 |
Roy RK, Pal S, Hirao K. On non-negativity of Fukui function indices The Journal of Chemical Physics. 110: 8236-8245. DOI: 10.1063/1.478792 |
0.638 |
|
| 1999 |
Tajima N, Hashimoto M, Toyama F, El-Nahas AM, Hirao K. A theoretical study on the catalysis of Cu-exchanged zeolite for the decomposition of nitric oxide Physical Chemistry Chemical Physics. 1: 3823-3830. DOI: 10.1039/A903383A |
0.31 |
|
| 1999 |
Tsurutani Y, Machida S, Horie K, Kawashima Y, Nakano H, Hirao K. Fluorescence and photoinversion reactions in solutions of chiral diaryl sulfoxides with various sizes of aromatic rings Journal of Photochemistry and Photobiology a-Chemistry. 122: 161-168. DOI: 10.1016/S1010-6030(99)00010-6 |
0.313 |
|
| 1999 |
El-Nahas AM, Tajima N, Hirao K. Binding Energies And Electronic Structures Of Cu+(Oh2)N And Cu+(Nh3)N (N =1-4) : Anomaly Of The Two Ligand Cu+ Complexes Journal of Molecular Structure-Theochem. 469: 201-213. DOI: 10.1016/S0166-1280(99)00073-1 |
0.32 |
|
| 1999 |
Nakano H, Nakayama K, Hirao K. Complete active space valence bond method applied to chemical reactions Journal of Molecular Structure-Theochem. 461: 55-69. DOI: 10.1016/S0166-1280(98)00462-X |
0.322 |
|
| 1999 |
Tsuchiya T, Taketsugu T, Nakano H, Hirao K. Theoretical Study Of Electronic And Geometric Structures Of A Series Of Lanthanide Trihalides Lnx3 (Ln = La-Lu; X = Cl, F) Journal of Molecular Structure-Theochem. 461: 203-222. DOI: 10.1016/S0166-1280(98)00461-8 |
0.367 |
|
| 1999 |
El-Nahas A, Hirao K. A Theoretical Study On 2-Hydroxypyrazine And 2,3-Dihydroxypyrazine : Tautomerism, Intramolecular Hydrogen Bond, Solvent Effects Journal of Molecular Structure-Theochem. 459: 229-237. DOI: 10.1016/S0166-1280(98)00270-X |
0.363 |
|
| 1999 |
Nakajima T, Suzumura T, Hirao K. A new relativistic scheme in Dirac–Kohn–Sham theory Chemical Physics Letters. 304: 271-277. DOI: 10.1016/S0009-2614(99)00304-8 |
0.374 |
|
| 1999 |
Nakajima T, Hirao K. A new relativistic theory: a relativistic scheme by eliminating small components (RESC) Chemical Physics Letters. 302: 383-391. DOI: 10.1016/S0009-2614(99)00150-5 |
0.345 |
|
| 1999 |
Nakayama K, Hirao K, Lindh R. Different bases for different correlation effects: multireference Møller–Plesset perturbation theory in the extended basis function space Chemical Physics Letters. 300: 303-311. DOI: 10.1016/S0009-2614(98)01371-2 |
0.423 |
|
| 1999 |
Kawashima Y, Hashimoto T, Nakano H, Hirao K. Theoretical study of the valence π → π* excited states of polyacenes: Anthracene and naphthacene Theoretical Chemistry Accounts. 102: 49-64. DOI: 10.1007/S002140050472 |
0.403 |
|
| 1999 |
Suzumura T, Nakajima T, Hirao K. Ground-state properties of MH, MCl, and M2 (M=Cu, Ag, and Au) calculated by a scalar relativistic density functional theory International Journal of Quantum Chemistry. 75: 757-766. DOI: 10.1002/(Sici)1097-461X(1999)75:4/5<757::Aid-Qua42>3.0.Co;2-R |
0.427 |
|
| 1998 |
Hirao K. Kenichi Fukui (1918-1998) Science. 279: 822-822. DOI: 10.1126/Science.279.5352.822 |
0.355 |
|
| 1998 |
Akinaga Y, Taketsugu T, Hirao K. Theoretical study of CH4 photodissociation on Pd and Ni(111) surfaces Journal of Chemical Physics. 109: 11010-11017. DOI: 10.1063/1.477739 |
0.329 |
|
| 1998 |
Takata T, Taketsugu T, Hirao K, Gordon MS. Ab initio potential energy surface by modified Shepard interpolation: Application to the CH3+H2→CH4+H reaction The Journal of Chemical Physics. 109: 4281-4289. DOI: 10.1063/1.477032 |
0.362 |
|
| 1998 |
Nakano H, Hirao K, Gordon MS. Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT) Journal of Chemical Physics. 108: 5660-5669. DOI: 10.1063/1.475975 |
0.315 |
|
| 1998 |
Yamanishi M, Hirao K, Yamashita K. Theoretical study of the low-lying electronic states of XeO and XeS Journal of Chemical Physics. 108: 1514-1521. DOI: 10.1063/1.475523 |
0.347 |
|
| 1998 |
Hashimoto T, Nakano H, Hirao K. Theoretical study of valence and Rydberg excited states of benzene revisited Journal of Molecular Structure-Theochem. 451: 25-33. DOI: 10.1016/S0166-1280(98)00156-0 |
0.39 |
|
| 1998 |
Choe Y, Hashimoto T, Nakano H, Hirao K. Theoretical Study Of The Electronic Ground State Of Iron(Ii) Porphine Chemical Physics Letters. 295: 380-388. DOI: 10.1016/S0009-2614(98)00986-5 |
0.301 |
|
| 1998 |
Nakayama K, Nakano H, Hirao K. Theoretical study of the π→π* excited states of linear polyenes: The energy gap between 11Bu+ and 21Ag− states and their character International Journal of Quantum Chemistry. 66: 157-175. DOI: 10.1002/(Sici)1097-461X(1998)66:2<157::Aid-Qua7>3.0.Co;2-U |
0.381 |
|
| 1997 |
Hirao K, Nakano H, Nakayama K. A Complete Active Space Valence Bond Method With Nonorthogonal Orbitals Journal of Chemical Physics. 107: 9966-9974. DOI: 10.1063/1.475300 |
0.352 |
|
| 1997 |
Yanai T, Taketsugu T, Hirao K. Theoretical study of bifurcating reaction paths Journal of Chemical Physics. 107: 1137-1146. DOI: 10.1063/1.474459 |
0.348 |
|
| 1997 |
Akinaga Y, Taketsugu T, Hirao K. Theoretical study of CH4 photodissociation on the Pt(111) surface Journal of Chemical Physics. 107: 415-424. DOI: 10.1063/1.474403 |
0.38 |
|
| 1997 |
Taketsugu T, Hirao K. A least-action variational method for determining tunneling paths in multidimensional system Journal of Chemical Physics. 107: 10506-10514. DOI: 10.1063/1.474214 |
0.352 |
|
| 1997 |
Nakano H, Nakayama K, Hirao K, Dupuis M. Transition state barrier height for the reaction H2CO→H2+CO studied by multireference Mo/ller–Plesset perturbation theory Journal of Chemical Physics. 106: 4912-4917. DOI: 10.1063/1.473540 |
0.421 |
|
| 1997 |
Tsuneda T, Hirao K. A new spin-polarized Colle-Salvetti-type correlation energy functional Chemical Physics Letters. 268: 510-520. DOI: 10.1016/S0009-2614(97)00201-7 |
0.361 |
|
| 1997 |
Kawashima Y, Nakayama K, Nakano H, Hirao K. Theoretical study of the π → π∗ excited states of linear polyene radical cations and dications Chemical Physics Letters. 267: 82-90. DOI: 10.1016/S0009-2614(97)00084-5 |
0.397 |
|
| 1997 |
Tatewaki H, Hashimoto T, Hirao K. Contracted polarization functions for B to Ar Theoretical Chemistry Accounts. 98: 71-74. DOI: 10.1007/S002140050281 |
0.303 |
|
| 1996 |
Hirao K, Nakano H, Nakayama K, Dupuis M. A complete active space valence bond (CASVB) method Journal of Chemical Physics. 105: 9227-9239. DOI: 10.1063/1.472754 |
0.385 |
|
| 1996 |
Taketsugu T, Tajima N, Hirao K. Approaches To Bifurcating Reaction Path Journal of Chemical Physics. 105: 1933-1939. DOI: 10.1063/1.472063 |
0.313 |
|
| 1996 |
Hashimoto T, Nakano H, Hirao K. Theoretical study of the valence π→π* excited states of polyacenes: Benzene and naphthalene Journal of Chemical Physics. 104: 6244-6258. DOI: 10.1063/1.471286 |
0.388 |
|
| 1996 |
Nakano H, Tsuneda T, Hashimoto T, Hirao K. Theoretical study of the excitation spectra of five‐membered ring compounds: Cyclopentadiene, furan, and pyrrole Journal of Chemical Physics. 104: 2312-2320. DOI: 10.1063/1.470926 |
0.391 |
|
| 1995 |
Tsuneda T, Nakano H, Hirao K. Study of low‐lying electronic states of ozone by multireference Mo/ller–Plesset perturbation method Journal of Chemical Physics. 103: 6520-6528. DOI: 10.1063/1.470378 |
0.378 |
|
| 1995 |
Hashimoto T, Hirao K, Tatewaki H. Comment on Dunning's correlation-consistent basis sets Chemical Physics Letters. 243: 190-192. DOI: 10.1016/0009-2614(95)00807-G |
0.333 |
|
| 1993 |
Yamamoto S, Hirao K. Molecular application of the generalized symmetry adapted cluster theory Chemical Physics Letters. 204: 315-319. DOI: 10.1016/0009-2614(93)90015-S |
0.382 |
|
| 1993 |
Hirao K. State-specific multireference Møller—Plesset perturbation treatment for singlet and triplet excited states, ionized states and electron attached states of H2O Chemical Physics Letters. 201: 59-66. DOI: 10.1016/0009-2614(93)85034-L |
0.358 |
|
| 1992 |
Hirao K. Multireference Møller—Plesset perturbation theory for high-spin open-shell systems Chemical Physics Letters. 196: 397-403. DOI: 10.1016/0009-2614(92)85710-R |
0.409 |
|
| 1992 |
Hirao K. Multireference Møller-Plesset method Chemical Physics Letters. 190: 374-380. DOI: 10.1016/0009-2614(92)85354-D |
0.391 |
|
| 1992 |
Hirao K. Multireference Møller–Plesset perturbation treatment of potential energy curve of N2 International Journal of Quantum Chemistry. 44: 517-526. DOI: 10.1002/Qua.560440847 |
0.379 |
|
| 1992 |
Hirao K, Mogi K. Floating functions satisfying the Hellmann-Feynman theorem: single floating scheme Journal of Computational Chemistry. 13: 457-467. DOI: 10.1002/Jcc.540130408 |
0.321 |
|
| 1991 |
Mogi K, Komine T, Hirao K. A theoretical study on the dipole moment of N2O and the weakly bound complexes formed by N2O Journal of Chemical Physics. 95: 8999-9008. DOI: 10.1063/1.461231 |
0.382 |
|
| 1991 |
Nakatsuji H, Hirao K, Mizukami Y. SAC-CI and full-CI calculations for the singlet and triplet excited states of H2O Chemical Physics Letters. 179: 555-558. DOI: 10.1016/0009-2614(91)87102-H |
0.336 |
|
| 1989 |
Kawai E, Kasatani K, Kawasaki M, Sato H, Hirao K. Vacuum UV Photoabsorption Spectra of Silane and Disilane: Molecular Orbital Calculation of Electronic States Japanese Journal of Applied Physics. 28: 247-251. DOI: 10.1143/Jjap.28.247 |
0.39 |
|
| 1989 |
Hirao K, Kebarle P. SN2 reactions in the gas phase. Transition states for the reaction: Cl− + RBr = ClR + Br−, where R = CH3, C2H5, and iso-C3H7, from abinitio calculations and comparison with experiment. Solvent effects Canadian Journal of Chemistry. 67: 1262-1267. DOI: 10.1139/V89-192 |
0.345 |
|
| 1989 |
Wasada H, Hirao K. Computational studies of satellite peaks of the inner-valence ionization of C2H4, C2H2 and H2S using the SAC CI method Chemical Physics. 138: 277-290. DOI: 10.1016/0301-0104(89)87135-6 |
0.336 |
|
| 1988 |
Yamabe S, Tsuji T, Hirao K. Substituent effects on chloronium-ion intermediates Chemical Physics Letters. 146: 236-242. DOI: 10.1016/0009-2614(88)87437-2 |
0.338 |
|
| 1987 |
Tanaka C, Tanaka J, Hirao K. Ab initio SCF MO calculation on model compounds of doped polyacetylene Synthetic Metals. 17: 19-22. DOI: 10.1016/0379-6779(87)90709-0 |
0.359 |
|
| 1987 |
Hirao K. Integral dependent spin couplings in symmetry-adapted cluster (SAC) calculations Chemical Physics Letters. 135: 539-542. DOI: 10.1016/0009-2614(87)85207-7 |
0.331 |
|
| 1987 |
Wasada H, Hirao K. SAC CI calculations of the electron affinity of HCO Chemical Physics Letters. 139: 155-158. DOI: 10.1016/0009-2614(87)80169-0 |
0.39 |
|
| 1987 |
Hirao K. Cluster expansion of the wavefunction Theoretical Chemistry Accounts. 71: 231-236. DOI: 10.1007/Bf00526418 |
0.318 |
|
| 1986 |
Tanaka C, Tanaka J, Hirao K. Ab initio molecular orbital calculation on the rotational isomerism of 1,2-dichloroethane and 1-chloropropane Journal of Molecular Structure. 146: 309-327. DOI: 10.1016/0022-2860(86)80301-5 |
0.438 |
|
| 1985 |
Yamabe S, Minato T, Sakamoto M, Hirao K. A theoretical study on the structures and stabilities of protonated hydrogen sulfide: hydrogen sulfide clusters Canadian Journal of Chemistry. 63: 2571-2574. DOI: 10.1139/V85-426 |
0.324 |
|
| 1985 |
Knowles PJ, Somasundram K, Handy NC, Hirao K. The calculation of higher-order energies in the many-body perturbation theory series Chemical Physics Letters. 113: 8-12. DOI: 10.1016/0009-2614(85)85002-8 |
0.398 |
|
| 1984 |
Yamabe S, Minato T, Hirao K. Abinitio calculation of the thermochemical data on the H3O++H2O=H5O+2 gas‐phase clustering Journal of Chemical Physics. 80: 1576-1578. DOI: 10.1063/1.446854 |
0.336 |
|
| 1984 |
Hirao K, Yamabe S. An accurate computational determination of the relative stabilities and structures of small carbonium ions Chemical Physics. 89: 237-244. DOI: 10.1016/0301-0104(84)85312-4 |
0.303 |
|
| 1984 |
Hirao K, Hatano Y. Full CI and SAC CI calculations for ionized states, electron-attached states and triplet excited states of H2O Chemical Physics Letters. 111: 533-538. DOI: 10.1016/0009-2614(84)80266-3 |
0.363 |
|
| 1984 |
Hirao K, Fujikawa T, Konishi H, Yamabe S. A Theoretical study of ammonia polymers and cluster ions Chemical Physics Letters. 104: 184-190. DOI: 10.1016/0009-2614(84)80193-1 |
0.311 |
|
| 1983 |
Yamabe S, Minato T, Hirao K. Theoretical study on the gas-phase solvation of acetone and dimethylsulfoxide toward the proton Canadian Journal of Chemistry. 61: 2827-2828. DOI: 10.1139/V83-487 |
0.319 |
|
| 1983 |
Hirao K, Yamabe S. Theoretical study on the structure and stability of hydrogen-ion clusters Hn+ and Hn− (n = 3, 5, 7, 9, 11, 13) Chemical Physics. 80: 237-243. DOI: 10.1016/0301-0104(83)85277-X |
0.301 |
|
| 1983 |
Kato H, Hirao K, Sano M. Ab initio MO study of the Jahn—Teller distortion of the borazine and benzene cations Journal of Molecular Structure: Theochem. 104: 489-494. DOI: 10.1016/0166-1280(83)80198-5 |
0.346 |
|
| 1983 |
Hirao K, Hatano Y. Cluster expansion of the wavefunction. Comparison with full CI results Chemical Physics Letters. 100: 519-522. DOI: 10.1016/0009-2614(83)87420-X |
0.37 |
|
| 1983 |
Hirao K, Kato H. Cluster expansion of the wavefunction. Ionization potentilals of benzene Chemical Physics Letters. 98: 340-344. DOI: 10.1016/0009-2614(83)80219-X |
0.382 |
|
| 1982 |
Kato H, Hirao K, Yamashita K. Theoretical study on the Jahn—Teller distortion of π- and n-cations of s-triazine Journal of Molecular Structure: Theochem. 88: 265-272. DOI: 10.1016/0166-1280(82)80176-0 |
0.388 |
|
| 1982 |
Hirao K, Nakatsuji H. A generalization of the Davidson's method to large nonsymmetric eigenvalue problems Journal of Computational Physics. 45: 246-254. DOI: 10.1016/0021-9991(82)90119-X |
0.323 |
|
| 1982 |
Yamabe S, Ihira N, Hirao K. Theoretical study of the gas-phase interaction between a chloride ion and a solvent molecule Chemical Physics Letters. 92: 172-174. DOI: 10.1016/0009-2614(82)80098-5 |
0.346 |
|
| 1981 |
Hirao K, Nakatsuji H. Cluster expansion of the wavefunction: Symmetry-adapted-cluster (sac) theory for excited states Chemical Physics Letters. 79: 292-298. DOI: 10.1016/0009-2614(81)80207-2 |
0.379 |
|
| 1981 |
Hirao K, Yamabe S. Theoretical study of structure and stability of h+x (h2)n clusters Chemical Physics Letters. 79: 279-283. DOI: 10.1016/0009-2614(81)80204-7 |
0.304 |
|
| 1981 |
Nakatsuji H, Hirao K. Cluster expansion of the wave function. Electron correlations in singlet and triplet excited states, ionized states, and electron attached states by SAC and SAC–CI theories† International Journal of Quantum Chemistry. 20: 1301-1313. DOI: 10.1002/Qua.560200613 |
0.388 |
|
| 1980 |
Hirao K. Partner Orbitals in Hartree-Fock Theory Bulletin of the Chemical Society of Japan. 53: 2152-2158. DOI: 10.1246/Bcsj.53.2152 |
0.383 |
|
| 1980 |
Ohta K, Nakatsuji H, Hirao K, Yonezawa T. Ab initio calculation of hyperfine splitting constants of molecules Journal of Chemical Physics. 73: 1770-1776. DOI: 10.1063/1.440313 |
0.484 |
|
| 1980 |
Morokuma K, Kato S, Hirao K. Substitution effect on formaldehyde photochemistry. Potential surface characteristics of HFCO The Journal of Chemical Physics. 72: 6800-6802. DOI: 10.1063/1.439171 |
0.526 |
|
| 1980 |
MOROKUMA K, KATO S, HIRAO K. ChemInform Abstract: SUBSTITUTION EFFECT ON FORMALDEHYDE PHOTOCHEMISTRY. POTENTIAL SURFACE CHARACTERISTICS OF FLUOROFORMALDEHYDE Chemischer Informationsdienst. 11. DOI: 10.1002/chin.198040123 |
0.308 |
|
| 1978 |
Ohsaku M, Imamura A, Hirao K. An Analysis of the Through-bond Interaction Using the Localized Molecular Orbitals. I. Interactions between Lone-pair Orbitals in Azines: Pyridazine, Pyrimidine, and Pyrazine Bulletin of the Chemical Society of Japan. 51: 3443-3448. DOI: 10.1246/Bcsj.51.3443 |
0.404 |
|
| 1978 |
Nakatsuji H, Hirao K. Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory Journal of Chemical Physics. 68: 2053-2065. DOI: 10.1063/1.436028 |
0.343 |
|
| 1977 |
Hirao K, Kato H. Calculation of Directly-Bonded Nuclear Spin-Spin Coupling Constants with Localized Orbitals Bulletin of the Chemical Society of Japan. 50: 303-304. DOI: 10.1246/Bcsj.50.303 |
0.336 |
|
| 1975 |
Frenking G, Kato H, Hirao K, Fukui K. Semi-empirical Localized MO Calculations of Saturated Carbocyclic and Heterocyclic Compounds Bulletin of the Chemical Society of Japan. 48: 2769-2774. DOI: 10.1246/Bcsj.48.2769 |
0.516 |
|
| 1975 |
Nagata S, Yamabe T, Hirao K, Fukui K. Molecular orbital calculations on the nitrogen nuclear spin-spin coupling constants The Journal of Physical Chemistry. 79: 1863-1867. DOI: 10.1021/J100584A022 |
0.454 |
|
| 1974 |
Hirao K. How to resolve the orbital ambiguity to obtain the orbital set which is stable to an excitation Journal of Chemical Physics. 61: 3247-3252. DOI: 10.1063/1.1682484 |
0.402 |
|
| 1974 |
Hirao K. On the coupling operator method Journal of Chemical Physics. 60: 3215-3222. DOI: 10.1063/1.1681510 |
0.323 |
|
| 1972 |
Hirao K, Nakatsuji H, Kato H, Yonezawa T. Theoretical study of the fluorine-fluorine nuclear spin coupling constants. I. Importance of orbital and spin dipolar terms Journal of the American Chemical Society. 94: 4078-4087. DOI: 10.1021/Ja00767A004 |
0.365 |
|
| 1971 |
Kato H, Hirao K, Konishi H, Yonezawa T. The Electronic Structures oftransandcisIsomers of Some Halogenoethylenes Bulletin of the Chemical Society of Japan. 44: 2062-2066. DOI: 10.1246/Bcsj.44.2062 |
0.56 |
|
| 1971 |
KATO H, HIRAO K, KONISHI H, YONEZAWA T. ChemInform Abstract: ELEKTRONENSTRUKTUR VON TRANS- UND CIS-HALOGENAETHYLENEN Chemischer Informationsdienst. Organische Chemie. 2. DOI: 10.1002/Chin.197146089 |
0.41 |
|
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