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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41.
Optimized coordinates for anharmonic vibrational structure theories
Kiyoshi Yagi; Murat Keceli; So Hirata
JOURNAL OF CHEMICAL PHYSICS 137: (2012)
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42.
DISSOCIATIVE RECOMBINATION OF VIBRATIONALLY COLD CH3+ AND INTERSTELLAR IMPLICATIONS
R. D. Thomas; I. Kashperka; E. Vigren; W. D. Geppert (+7 著者) B. J. McCall
ASTROPHYSICAL JOURNAL 758: (2012)
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43.
Ab Initio Path Integral Molecular Dynamics Simulations of F2H− and F2H3+
K. Suzuki; H. Ishibashi; K. Yagi; M. ShigaM. Tachikawa
“Progress in Theoretical Chemistry and Physics" Quantum Systems in Chemistry and Physics 26: 207 (2012)
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44.
Extensivity of Energy and Electronic and Vibrational Structure Methods for Crystals
So Hirata; Murat Keceli; Yu-ya Ohnishi; Olaseni SodeKiyoshi Yagi
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 63 63: 131 (2012)
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45.
非調和性を考慮した赤外・近赤外スペクトルの第1原理計算
八木清
分光研究 61: 163 (2012)
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46.
量子化学計算に基づく分子振動スペクトルの第一原理計算
八木清
分子シミュレーション研究会会誌“アンサンブル 14: 19 (2012)
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47.
Theoretical Study on the Excess Electron Binding Mechanism in the [CH3NO2 center dot(H2O)(n)](-) (n=1-6) Anion Clusters
Haruki Motegi; Toshiyuki Takayanagi; Takao Tsuneda; Kiyoshi Yagi (+1 著者) Takashi Nagata
JOURNAL OF PHYSICAL CHEMISTRY A 114: 8939 (2010)
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48.
First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation
Murat Keceli; So Hirata; Kiyoshi Yagi
JOURNAL OF CHEMICAL PHYSICS 133: (2010)
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49.
First-principles theories for anharmonic lattice vibrations
So Hirata; Murat Keceli; Kiyoshi Yagi
JOURNAL OF CHEMICAL PHYSICS 133: (2010)
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50.
Computational Interstellar Chemistry
So Hirata; Peng-Dong Fan; Martin Head-Gordon; Muneaki Kamiya (+6 著者) Kiyoshi Yagi
RECENT ADVANCES IN SPECTROSCOPY: THEORETICAL, ASTROPHYSICAL AND EXPERIMENTAL PERSPECTIVES 21 (2010)
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51.
On the coupling strength in potential energy surfaces for vibrational calculations
Peter Seidler; Tatsuya Kaga; Kiyoshi Yagi; Ove ChristiansenKimihiko Hirao
CHEMICAL PHYSICS LETTERS 483: 138 (2009)
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52.
On the Validity of the Born-Oppenheimer Separation and the Accuracy of Diagonal Corrections in Anharmonic Molecular Vibrations
So Hirata; Edward B. Miller; Yu-ya Ohnishi; Kiyoshi Yagi
JOURNAL OF PHYSICAL CHEMISTRY A 113: 12461 (2009)
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53.
Coupled-Cluster and Many-Body Perturbation Study of Energies, Structures, and Phonon Dispersions of Solid Hydrogen Fluoride
Olaseni Sode; Murat Keceli; So Hirata; Kiyoshi Yagi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 109: 1928 (2009)
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54.
Quantum and Classical Vibrational Relaxation Dynamics of N-Methylacetamide on Ab Initio Potential Energy Surfaces
Hiroshi Fujisaki; Kiyoshi Yagi; John E. Straub; Gerhard Stock
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 109: 2047 (2009)
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55.
Infrared Spectra of Water Molecule Encapsulated Inside Fullerene Studied by Instantaneous Vibrational Analysis
Kiyoshi Yagi; Daichi Watanabe
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 109: 2080 (2009)
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56.
First-Principles Quantum Calculations on the Infrared Spectrum and Vibrational Dynamics of the Guanine-Cytosine Base Pair
Kiyoshi Yagi; Hideyuki Karasawa; So Hirata; Kimihiko Hirao
CHEMPHYSCHEM 10: 1442 (2009)
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57.
Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO-, CH3+, and CH3
Murat Keceli; Toru Shiozaki; Kiyoshi Yagi; So Hirata
MOLECULAR PHYSICS 107: 1283 (2009)
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58.
Predictive electronic and vibrational many-body methods for molecules and macromolecules
So Hirata; Kiyoshi Yagi
CHEMICAL PHYSICS LETTERS 464: 123 (2008)
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59.
Water cluster anions studied by the long-range corrected density functional theory
Kiyoshi Yagi; Yuko Okano; Takeshi Sato; Yukio Kawashima (+1 著者) Kimihiko Hirao
JOURNAL OF PHYSICAL CHEMISTRY A 112: 9845 (2008)
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60.
Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF-
So Hirata; Kiyoshi Yagi; S. Ajith Perera; Shiori YamazakiKimihiko Hirao
JOURNAL OF CHEMICAL PHYSICS 128: (2008)
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