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Kiyoshi Yagi
Kiyoshi Yagi
RIKEN Theoretical Molecular Science
Verified email at riken.go.jp - Homepage
Title
Cited by
Cited by
Year
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
2742006
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
1912004
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
1712000
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
1402008
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
1262001
Multiresolution potential energy surfaces for vibrational state calculations
K Yagi, S Hirata, K Hirao
Theoretical Chemistry Accounts 118 (3), 681-691, 2007
1212007
Optimized coordinates for anharmonic vibrational structure theories
K Yagi, M Kešeli, S Hirata
The Journal of Chemical Physics 137 (20), 2012
1152012
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
872003
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
722004
Efficient configuration selection scheme for vibrational second-order perturbation theory
K Yagi, S Hirata, K Hirao
The Journal of chemical physics 127 (3), 2007
652007
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
642007
Optimized coordinates in vibrational coupled cluster calculations
B Thomsen, K Yagi, O Christiansen
The Journal of Chemical Physics 140 (15), 2014
632014
Fermi resonance in solid CO2 under pressure
O Sode, M Kešeli, K Yagi, S Hirata
The Journal of Chemical Physics 138 (7), 2013
622013
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
602014
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
562003
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
542022
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
542007
Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO, CH3 +, andá…
M Keceli, T Shiozaki, K Yagi, S Hirata
Molecular Physics 107 (8-12), 1283-1301, 2009
492009
Water cluster anions studied by the long-range corrected density functional theory
K Yagi, Y Okano, T Sato, Y Kawashima, T Tsuneda, K Hirao
The Journal of Physical Chemistry A 112 (40), 9845-9853, 2008
492008
First-principles theories for anharmonic lattice vibrations
S Hirata, M Kešeli, K Yagi
The Journal of chemical physics 133 (3), 2010
472010
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Articles 1–20