☰

Kimihiko Hirao - Publications

Affiliations: 
Applied Chemistry The University of Tokyo, Bunkyō-ku, Tōkyō-to, Japan 
Tree Info Similar researchers PubMed Report error

294 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

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  0.332
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  0.347
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  0.439
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  0.675
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  0.58
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  0.657
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  0.425
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  0.691
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  0.643
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  0.663
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  0.637
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  0.38
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
Show low-probability matches.