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
285 2006 Ab initio vibrational state calculations with a quartic force field: Applications to K Yagi, K Hirao, T Taketsugu, MW Schmidt, MS Gordon
The Journal of chemical physics 121 (3), 1383-1389, 2004
196 2004 Direct vibrational self-consistent field method: Applications to K Yagi, T Taketsugu, K Hirao, MS Gordon
The Journal of Chemical Physics 113 (3), 1005-1017, 2000
174 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
131 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
127 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
89 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
85 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
72 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
69 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 Fermi resonance in solid CO2 under pressure O Sode, M Keçeli, K Yagi, S Hirata
The Journal of Chemical Physics 138 (7), 2013
62 2013 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
61 2014 Towards complete assignment of the infrared spectrum of the protonated water cluster H+ (H2 O)21 J Liu, J Yang, XC Zeng, SS Xantheas, K Yagi, X He
Nature communications 12 (1), 6141, 2021
59 2021 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
58 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
54 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 UniversityEmail verificata su kyoto-u.ac.jp