2次元分光 非線形光学過程 化学反応 量子輸送 フラストレーション系 有機物導体 階層型運動方程式 経路積分法 確率過程理論 分子動力学 モンテカルロ法 量子化学法

分子動力学シミュレーション

水のポテンシャルと分極率

bullet T. Hasegawa and Y. Tanimura, A polarizable water model for intramolecular and intermolecular vibrational spectroscopies, J. Phys. Chem. B 115, 5545-5553 (2011). [Open Access]
bullet H. Ito, T. Hasegawa, and Y. Tanimura, Effects of intermolecular charge transfer in liquid water on Raman spectra, J. Phys. Chem. Lett. 7, 4147-4151 (2016).

2D Raman と 3D 赤外分光シミュレーション法

bulletT. Hasegawa and Y. Tanimura, Calculating fifth-order Raman signals for various molecular liquids by equilibrium and nonequilibrium hybrid MD simulation algorism, J Chem. Phys. 125, 074512 (2006).
bulletT. Hasegawa and Y. Tanimura, Nonequilibrium molecular dynamics simulations with a backward-forward trajectories sampling for multidimensional infrared spectroscopy,  J. Chem. Phys. 128, 064511 (2008). 

2D Raman 分光法

bulletY. Nagata and Y. Tanimura, Two-dimensional Raman spectrum of atomic solid and liquid,  J. Chem. Phys. 124, 024508 (2006).
bulletY. Nagata, T. Hasegawa and Y. Tanimura, Analyzing atomic liquids and solids by means of two-dimensional Raman spectra in frequency domain, J. Chem. Phys. 124, 194504 (2006).
bulletY. Nagata, Y. Tanimura and S. Mukamel, Two-dimensional Infrared Surface Spectroscopy of CO on Cu(100); Probing Intermolecular Coupling of Adsorbates,  J. Chem. Phys. 126, 204703 (2007).

2D THz-Raman と 2D IR-Raman 分光

bullet H. Ito, T. Hasegawa, and Y. Tanimura, Calculating two-dimensional THz-Raman-THz and Raman-THz-THz signals for various molecular liquids: The samplers, J. Chem. Phys. 141, 124503 [11 pages] (2014). (PDF) [Open Access]
bullet T. Ikeda, H. Ito, and Y. Tanimura, Analysis of 2D THz-Raman spectroscopy using a non-Markovian Brownian oscillator model with nonlinear system-bath interactions, J. Chem. Phys. 142, 212421 [15 pages] (2015).
bullet H. Ito, T. Hasegawa, and Y. Tanimura, Effects of intermolecular charge transfer in liquid water on Raman spectra, J. Phys. Chem. Lett. 7, 4147-4151 (2016).

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