ホーム > 八木 清/ YAGI, Kiyoshi
八木 清
YAGI, Kiyoshi
数理物質系化学域 , 教授 Department of Chemistry, Institute of Pure Science , Professor
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21.
複雑分子系の振動計算：現状と展望
八木清
日本分光学会会誌「分光研究」トピックス (2022)
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22.
Retinal Vibrations in Bacteriorhodopsin are Mechanically Harmonic but Electrically Anharmonic: Evidence From Overtone and Combination Bands
Victor A. Lorenz-Fonfria; Kiyoshi Yagi; Shota Ito; Hideki Kandori
FRONTIERS IN MOLECULAR BIOSCIENCES 8: (2021) Semantic Scholar
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23.
Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21
Jinfeng Liu; Jinrong Yang; Xiao Cheng Zeng; Sotiris S. Xantheas (+1 著者) Xiao He
Nature Communications 12: 6141 (2021) Semantic Scholar
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24.
Anharmonic Vibrational Calculations Based on Group-Localized Coordinates: Applications to Internal Water Molecules in Bacteriorhodopsin
Kiyoshi Yagi; Yuji Sugita
Journal of Chemical Theory and Computation 17: 5007 (2021) Semantic Scholar
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25.
Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations
Kiyoshi Yagi; Shingo Ito; Yuji Sugita
JOURNAL OF PHYSICAL CHEMISTRY B 125: 4701 (2021) Semantic Scholar
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26.
Amide A band is a fingerprint for water dynamics in reverse osmosis polyamide membranes
Donatas Surblys; Taro Yamada; Bo Thomsen; Tomonori Kawakami (+5 著者) Kiyoshi Yagi
JOURNAL OF MEMBRANE SCIENCE 596: (2020) Semantic Scholar
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27.
Weight Averaged Anharmonic Vibrational Calculations: Applications to Polypeptide, Lipid Bilayers, and Polymer Materials
八木清; 大滝大樹; Pai-Chi Li; Bo Thomsen杉田有治
Molecular Spectroscopy: A Quantum Chemistry Approach 1: 147 (2019)
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28.
Anharmonic Vibrational Analysis of Biomolecules and Solvated Molecules Using Hybrid QM/MM Computations
Kiyoshi Yagi; Kenta Yamada; Chigusa Kobayashi; Yuji Sugita
Journal of Chemical Theory and Computation 15: 1924 (2019) Semantic Scholar
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29.
Fundamental peak disappears upon binding of a noble gas: A case of the vibrational spectrum of PtCO in an argon matrix
Yuriko Ono; Kiyoshi Yagi; Toshiyuki Takayanagi; Tetsuya Taketsugu
Physical Chemistry Chemical Physics 20: 3296 (2018) Semantic Scholar
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30.
Ab Initio Ice, Dry Ice, and Liquid Water
Hirata, S.; Gilliard, K.; He, X.; Ke?eli, M. (+3 著者) Yagi, K.
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems 1: 245 (2017) Semantic Scholar
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31.
Dynamics of nitric oxide controlled by protein complex in bacterial system
Erina Terasaka; Kenta Yamada; Po-Hung Wang; Kanta Hosokawa (+10 著者) Takehiko Tosha
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 114: 9888 (2017) Semantic Scholar
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32.
Weight-Averaged Anharmonic Vibrational Analysis of Hydration Structures of Polyamide 6
Bo Thomsen; Tomonori Kawakami; Isamu Shigemoto; Yuji SugitaKiyoshi Yagi
JOURNAL OF PHYSICAL CHEMISTRY B 121: 6050 (2017) Semantic Scholar
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33.
Infrared Spectra of Protonated Water Clusters, H+(H2O)(4), in Eigen and Zundel Forms Studied by Vibrational Quasi-Degenerate Perturbation Theory
Kiyoshi Yagi; Bo Thomsen
JOURNAL OF PHYSICAL CHEMISTRY A 121: 2386 (2017) Semantic Scholar
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34.
Vibrational energy transport in acetylbenzonitrile described by an ab initio-based quantum tier model
Hiroshi Fujisaki; Kiyoshi Yagi; Hiroto Kikuchi; Toshiya TakamiGerhard Stock
CHEMICAL PHYSICS 482: 86 (2017) Semantic Scholar
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35.
Anharmonic Vibrational Analyses of Pentapeptide Conformations Explored with Enhanced Sampling Simulations
Hiroki Otaki; Kiyoshi Yagi; Shun-ichi Ishiuchi; Masaaki FujiiYuji Sugita
JOURNAL OF PHYSICAL CHEMISTRY B 120: 10199 (2016) Semantic Scholar
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36.
Detection of Sphingomyelin Clusters by Raman Spectroscopy
Koichiro Shirota; Kiyoshi Yagi; Takehiko Inaba; Pai-Chi Li (+2 著者) Toshihide Kobayashi
BIOPHYSICAL JOURNAL 111: 999 (2016) Semantic Scholar
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37.
非調和性を考慮した分子振動状態理論の開発と応用
八木 清
Molecular Science 10: A0085 (2016) Semantic Scholar
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38.
A weight averaged approach for predicting amide vibrational bands of a sphingomyelin bilayer
Kiyoshi Yagi; Pai-Chi Li; Koichiro Shirota; Toshihide KobayashiYuji Sugita
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17: 29113 (2015) Semantic Scholar
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39.
A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations
Bo Thomsen; Kiyoshi Yagi; Ove Christiansen
CHEMICAL PHYSICS LETTERS 610: 288 (2014) Semantic Scholar
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40.
Optimized coordinates in vibrational coupled cluster calculations
Bo Thomsen; Kiyoshi Yagi; Ove Christiansen
JOURNAL OF CHEMICAL PHYSICS 140: (2014) Semantic Scholar
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