| On Koopmans’ theorem in density functional theory T Tsuneda, JW Song, S Suzuki, K Hirao The Journal of chemical physics 133 (17), 2010 | 468 | 2010 |
| Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter JW Song, T Hirosawa, T Tsuneda, K Hirao The Journal of chemical physics 126 (15), 2007 | 313 | 2007 |
| An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP) JW Song, S Tokura, T Sato, MA Watson, K Hirao The Journal of chemical physics 127 (15), 2007 | 127 | 2007 |
| An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP) JW Song, S Tokura, T Sato, MA Watson, K Hirao The Journal of chemical physics 127 (15), 2007 | 127 | 2007 |
| Blind test of density-functional-based methods on intermolecular interaction energies DCE Taylor, JG Ángyán, G Galli, C Zhang, F Gygi, K Hirao, JW Song, ... The Journal of chemical physics 145 (12), 2016 | 125 | 2016 |
| Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP) JW Song, MA Watson, A Nakata, K Hirao The Journal of chemical physics 129 (18), 2008 | 94 | 2008 |
| A theoretical study of conformational properties of N-methyl azapeptide derivatives HJ Lee, JW Song, YS Choi, HM Park, KB Lee Journal of the American Chemical Society 124 (40), 11881-11893, 2002 | 82 | 2002 |
| Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals JW Song, MA Watson, H Sekino, K Hirao The Journal of chemical physics 129 (2), 2008 | 81 | 2008 |
| First Hyperpolarizabilities of 1,3,5‐Tricyanobenzene Derivatives: Origin of Larger β Values for the Octupoles than for the Dipoles SH Lee, JR Park, MY Jeong, HM Kim, S Li, J Song, S Ham, SJ Jeon, ... ChemPhysChem 7 (1), 206-212, 2006 | 79 | 2006 |
| Long‐range corrected functionals satisfy Koopmans' theorem: calculation of correlation and relaxation energies R Kar, JW Song, K Hirao Journal of Computational Chemistry 34 (11), 958-964, 2013 | 72 | 2013 |
| Communication: A new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue–Burke–Ernzerhof) JW Song, K Yamashita, K Hirao The Journal of chemical physics 135 (7), 2011 | 69 | 2011 |
| Calculations of alkane energies using long-range corrected DFT combined with intramolecular van der waals correlation JW Song, T Tsuneda, T Sato, K Hirao Organic letters 12 (7), 1440-1443, 2010 | 63 | 2010 |
| An improved long-range corrected hybrid functional with vanishing Hartree–Fock exchange at zero interelectronic distance (LC2gau-BOP) JW Song, MA Watson, K Hirao The Journal of chemical physics 131 (14), 2009 | 50 | 2009 |
| On-off-on relay fluorescence recognition of ferric and fluoride ions based on indicator displacement in living cells M Selvaraj, K Rajalakshmi, YS Nam, Y Lee, JW Song, HJ Lee, KB Lee Analytica chimica acta 1066, 112-120, 2019 | 36 | 2019 |
| Tetraphenylethene-based fluorescent probe with aggregation-induced emission behavior for Hg2+ detection and its application M Selvaraj, K Rajalakshmi, DH Ahn, SJ Yoon, YS Nam, Y Lee, Y Xu, ... Analytica Chimica Acta 1148, 238178, 2021 | 34 | 2021 |
| Communication: Singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis JW Song, G Giorgi, K Yamashita, K Hirao The Journal of chemical physics 138 (24), 2013 | 33 | 2013 |
| An examination of density functional theories on isomerization energy calculations of organic molecules JW Song, T Tsuneda, T Sato, K Hirao Theoretical Chemistry Accounts 130, 851-857, 2011 | 26 | 2011 |
| The effect of silyl and phenyl functional group end caps on the nonlinear optical properties of polyynes: A long‐range corrected density functional theory study JW Song, MA Watson, H Sekino, K Hirao International Journal of Quantum Chemistry 109 (9), 2012-2022, 2009 | 22 | 2009 |
| Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE (2Gau)] JW Song, K Hirao The Journal of Chemical Physics 143 (14), 2015 | 18 | 2015 |
| Koopmans’-type theorem in Kohn–Sham theory with optimally tuned long-range-corrected (LC) functionals K Hirao, HS Bae, JW Song, B Chan The Journal of Physical Chemistry A 125 (16), 3489-3502, 2021 | 17 | 2021 |
Kimihiko HiraoKyoto UniversityVerified email at kyoto-u.ac.jp
