Molecular Dynamics Simulations
 | Developing simulation methods for multidimensional spectroscopy |
| Analyzing systems by means of multidimensional spectroscopy |
Representative references
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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. Accepted. (PDF) |
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| 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). |
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| 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). |
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| Y. Nagata and Y. Tanimura, Two-dimensional Raman spectrum of atomic solid and liquid, J. Chem. Phys. 124, 024508 (2006). |
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| 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). |
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| 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). |
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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, J. Jo, and Y. Tanimura, Notes on simulating 2D Raman and THz-Raman signals with a full molecular dynamics simulation approach, 2 [21 pages] (2015). |
Complete list of the related subject
Lecture Note
| Lecture note on the theory of multidimensional vibrational spectroscopy (Zip file, May 19 2019) |
