| Unidirectional electronic ring current driven by a few cycle circularly polarized laser pulse: quantum model simulations for Mg− porphyrin I Barth, J Manz, Y Shigeta, K Yagi Journal of the American Chemical Society 128 (21), 7043-7049, 2006 | 289 | 2006 |
| Ab initio vibrational state calculations with a quartic force field: Applications to and K Yagi, K Hirao, T Taketsugu, MW Schmidt, MS Gordon The Journal of chemical physics 121 (3), 1383-1389, 2004 | 197 | 2004 |
| Direct vibrational self-consistent field method: Applications to and K Yagi, T Taketsugu, K Hirao, MS Gordon The Journal of Chemical Physics 113 (3), 1005-1017, 2000 | 177 | 2000 |
| Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO 2, H 2 CO, and C 6 H 6 K Yagi, S Hirata, K Hirao Physical Chemistry Chemical Physics 10 (13), 1781-1788, 2008 | 144 | 2008 |
| Multiresolution potential energy surfaces for vibrational state calculations K Yagi, S Hirata, K Hirao Theoretical Chemistry Accounts 118 (3), 681-691, 2007 | 133 | 2007 |
| Generation of full-dimensional potential energy surface of intramolecular hydrogen atom transfer in malonaldehyde and tunneling dynamics K Yagi, T Taketsugu, K Hirao The Journal of Chemical Physics 115 (23), 10647-10655, 2001 | 130 | 2001 |
| Optimized coordinates for anharmonic vibrational structure theories K Yagi, M Keçeli, S Hirata The Journal of Chemical Physics 137 (20), 2012 | 122 | 2012 |
| General design strategy to precisely control the emission of fluorophores via a twisted intramolecular charge transfer (TICT) process K Hanaoka, S Iwaki, K Yagi, T Myochin, T Ikeno, H Ohno, E Sasaki, ... Journal of the American Chemical Society 144 (43), 19778-19790, 2022 | 95 | 2022 |
| Tunneling splitting in polyatomic molecules: Application to malonaldehyde GV Mil’nikov, K Yagi, T Taketsugu, H Nakamura, K Hirao The Journal of chemical physics 119 (1), 10-13, 2003 | 88 | 2003 |
| Simple and accurate method to evaluate tunneling splitting in polyatomic molecules GV Mil’nikov, K Yagi, T Taketsugu, H Nakamura, K Hirao The Journal of chemical physics 120 (11), 5036-5045, 2004 | 75 | 2004 |
| Fermi resonance in CO2: A combined electronic coupled-cluster and vibrational configuration-interaction prediction V Rodriguez-Garcia, S Hirata, K Yagi, K Hirao, T Taketsugu, I Schweigert, ... The Journal of chemical physics 126 (12), 2007 | 71 | 2007 |
| Optimized coordinates in vibrational coupled cluster calculations B Thomsen, K Yagi, O Christiansen The Journal of Chemical Physics 140 (15), 2014 | 66 | 2014 |
| Efficient configuration selection scheme for vibrational second-order perturbation theory K Yagi, S Hirata, K Hirao The Journal of chemical physics 127 (3), 2007 | 65 | 2007 |
| Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21 J Liu, J Yang, XC Zeng, SS Xantheas, K Yagi, X He Nature communications 12 (1), 6141, 2021 | 63 | 2021 |
| Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans-1, 3-butadiene K Yagi, H Otaki The Journal of Chemical Physics 140 (8), 2014 | 62 | 2014 |
| Fermi resonance in solid CO2 under pressure O Sode, M Keçeli, K Yagi, S Hirata The Journal of Chemical Physics 138 (7), 2013 | 61 | 2013 |
| Ab initio potential energy surface for vibrational state calculations of K Yagi, C Oyanagi, T Taketsugu, K Hirao The Journal of chemical physics 118 (4), 1653-1660, 2003 | 60 | 2003 |
| Quantum dynamics of N-methylacetamide studied by the vibrational configuration interaction method H Fujisaki, K Yagi, K Hirao, JE Straub Chemical Physics Letters 443 (1-3), 6-11, 2007 | 55 | 2007 |
| On the coupling strength in potential energy surfaces for vibrational calculations P Seidler, T Kaga, K Yagi, O Christiansen, K Hirao Chemical Physics Letters 483 (1-3), 138-142, 2009 | 52 | 2009 |
| Anharmonic vibrational analysis of biomolecules and solvated molecules using hybrid QM/MM computations K Yagi, K Yamada, C Kobayashi, Y Sugita Journal of Chemical Theory and Computation 15 (3), 1924-1938, 2019 | 51 | 2019 |
Kimihiko HiraoKyoto UniversityVerified email at kyoto-u.ac.jp
