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Weight Averaged Anharmonic Vibrational Calculations: Applications to Polypeptide, Lipid Bilayers, and Polymer Materials.
Kiyoshi Yagi, Hiroki Otaki, Pai‐Chi Li, Bo Thomsen, Yuji Sugita
Molecular Spectroscopy: A Quantum Chemistry Approach, Volume 1, DOI: 10.1002/9783527814596.ch5 (2019).
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Anharmonic Vibrational Analysis of Biomolecules and Solvated Molecules Using Hybrid QM/MM Computations.
Kiyoshi Yagi, Kenta Yamada, Chigusa Kobayashi, and Yuji Sugita
J. Chem. Theory Comput., 15, 1924–1938 (2019).
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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 and Tetsuya Taketsugu
Phys. Chem. Chem. Phys., 20, 3296-3302 (2018).
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Infrared Spectra of Protonated Water Clusters, H+(H2O)4, in Eigen and Zundel Forms Studied by Vibrational Quasi-Degenerate Perturbation Theory.
Kiyoshi Yagi and Bo Thomsen.
J. Phys. Chem. A, 121, 2386-2398 (2017).
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Anharmonic Vibrational Analyses of Pentapeptide Conformations Explored with Enhanced Sampling Simulations.
Hiroki Otaki, Kiyoshi Yagi, Shun-ichi Ishiuchi, Masaaki Fujii, and Yuji Sugita.
J. Phys. Chem. B, 120, 10199-10213 (2016).
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Detection of Sphingomyelin Clusters by Raman Spectroscopy.
Koichiro Shirota, Kiyoshi Yagi, Takehiko Inaba, Pai-Chi Li, Michio Murata, Yuji Sugita, and Toshihide Kobayashi.
Biophys. J., 111, 999-1007 (2016).
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A weight averaged approach for predicting amide vibrational bands of a sphingomyelin bilayer.
K. Yagi, P. -C. Li, K. Shirota, T. Kobayashi and Y. Sugita,
Phys. Chem. Chem. Phys., 17, 29113-29123 (2015).
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A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations.
B. Thomsen, K. Yagi and O. Christiansen,
Chem. Phys. Lett., 610-611, 288-297 (2014).
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Optimized coordinates in vibrational coupled cluster calculations.
B. Thomsen, K. Yagi and O. Christiansen,
J. Chem. Phys., 140, 154102 (2014).
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Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans-1,3-butadiene.
K. Yagi and H. Otaki,
J. Chem. Phys., 140, 084113 (2014).
