Molecular Dynamics

Molecular Dynamics Simulations

Water Potential and polarizability

	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]
	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 and 3D IR, simulation method

	T. 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).
	T. 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 spectroscopy

	Y. Nagata and Y. Tanimura, Two-dimensional Raman spectrum of atomic solid and liquid, J. Chem. Phys. 124, 024508 (2006).
	Y. 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).
	Y. 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 and 2D IR-Raman spectroscopy

	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]
	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).
	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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