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Molecular Dynamics Simulations
Water Potential and polarizability
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
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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] |
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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). |
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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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