"Solvent Induced Dynamics Polarization, Vibrational Dephasing, and Infrared Band Shape of the C=O Stretch Mode of Accetone in Acetonitrile: a New Theoretical Approach"
T. Hayashi and H. Hamaguchi Chem. Phys. Lett. 326, 115-122 (1998)
(pdf)
"Multidimensional Nonlinear Spectroscopy of Conformational Relaxation in Azobenzene"
R. Venkatramani, T. Hayashi and S. Mukamel Ultrafast Phenomena XIII, R.J.Miller, M.M. Murnane, N.F. Scherer, and A.M. Wiener, Editors (Springer-Verlag, Berlin) 619-621 (2002).
"Arnoldi Algorithm for the Simulation of Multidimensional Infrared Spectroscopy"
T. Hayashi and S. Mukamel Bull Kor. Chem. Soc. 24, 1107-1110 (2003)
(pdf)
"Multidimensional Infrared Signatures of Intramolecular Hydrogen-Bonding in Malonaldehyde"
T. Hayashi and S. Mukamel J. Phys. Chem.A, 107, 9113-9131 (2003)
(pdf)
"Infrared Signatures of Proton Transfer in GC and A.T Base Pairs: DFT Study,"
T. Hayashi, and S. Mukamel Israel J. Chem. 44, 185-191 (2003)
(pdf)
"Collective Solvent Coordinates for the Infrared Spectrum of HOD in D2O Based on an Ab Initio Electrostatic Map,"
T. Hayashi, T. Jansen, W. Zhuang, S. Mukamel J. Phys. Chem. A, 109 64-82 (2005)
(pdf)
"Stochastic Liouville Equations for Hydrogen-Bonding Fluctuations and their Signatures in Two Dimensional Vibrational Spectroscopy of Water"
Thomas la Cour Jansen, Tomoyuki Hayashi, Wei Zhuang and Shaul Mukamel J. Chem. Phys. 123, 114504 (2005)
(pdf)
"Electrostatic DFT Map for the Complete Vibrational Amide Band of NMA"
T. Hayashi, W. Zhuang and S. Mukamel J. Phys. Chem. A 109, 9747-9759 (2005)
(pdf)
"Nonlinear Vibrational Response of the Amide I, II, III and A Bands of NMA: Simulation Study Based on an Electrostatic DFT Map,"
T. Hayashi, W. Zhuang, S. Mukamel TRVS XII Conference Proceeding
"Simulation Protocols for Coherent Femtosecond Vibrational Spectra of Peptides,"
W. Zhuang, D. Abramavicius, T. Hayashi, S. Mukamel J. Chem. Phys. B, 110, 3362-3374 (2006) (pdf)
"Correlated Hydrogen Bonding Fluctuations and Vibrational Cross Peaks in NMA: Simulation Based on a Complete Electrostatic DFT Map"
T. Hayashi, and S. Mukamel J. Chem. Phys. 125, 194510 (2006) (selected for the December 1, 2006 issue of Virtual Journal of Biological Physics Research)
(pdf)
"Signatures of Chemical Exchange in 2D Vibrational Spectroscopy; Simulation Based on the Stochastic Liouville Equations"
F. Sanda, W. Zhuang, T. La Cour Jansen, T. Hayashi and S. Mukamel
In Ultrafast Phenomena XV, R.J.D. Miller, A.M. Weiner, P. Cornum and D.M. Jonas (editors) Springer Verlag (2006).
"Lineshapes and Correlations in Two Dimensional Vibrational Signals of NMA"
T. Hayashi, W. Zhuang and S. Mukamel
In Ultrafast Phenomena XV, R.J.D. Miller, A.M. Weiner, P. Cornum and D.M. Jonas (editors) Springer Verlag (2006).
“Vibraion-exciton Couplings for the Amide I, II, III and A Modes of Peptides
T. Hayashi, and S. Mukamel J. Phys. Chem. B, 111, 11032-11046 (2007)
(pdf)
"Nonlinear Vibrational Response of Coupled Anharmonic System-Towards the 2DIR Spectrums of H2O,"
A. Paarmann, T. Hayashi, S. Mukamel and R.J.D. Miller
TRVS Proceedings (2007)
"Probing intermolecular couplings in liquid water with two-dimensional infrared photon echo spectroscopy"
A. Paarmann, T. Hayashi, S. Mukamel and R.J.D. Miller J. Chem. Phys. 128, 191103 (2008)
(pdf)
“Vibrational dynamics of benzoic acid in nonpolar solvents studied by subpicosecond infrared pump–probe spectroscopy”
S. Yamaguchi, M. Banno, K. Ohta, K. Tominagaa, and T. Hayashi Chem. Phys. Lett. 462, 238-242 (2008)
“TwoDimensional Vibrational Lineshapes of All Amide Bands in a Helical Peptide"
Tomoyuki Hayashi, and Shaul Mukamel J. Mol. Liq. 141, 149 (2008)
(pdf)
"Coherent 2D Spectroscopy of a Cyclic Decapeptide Antamanide: A Simulation Study of the Amide-I and Amide-A Bands,"
C. Falvo, T. Hayashi, W. Zhuang, and S. Mukamel J. Phys. Chem. B. 112, 12479 (2008)
"Coherent Multidimensional Vibrational Spectroscopy of Biomolecules; Concepts, Simulations and Challenges"
W. Zhuang, T. Hayashi, and S. Mukamel
Agnew Chem. 48, 3750 (2009)
“Computational Studies on Electron and Proton Transfer in Phenol-Imidazole-Base Triads”
S. Yan, S. Kang, T. Hayashi, S. Mukamel, J. Y. Lee J. Comp. Chem.. 31, 393 (2010)
"Vibrational and Electronic Coherent 2-D spectroscopy of Protein G: Simulation Study,"
T. Hayashi, Z. Li, W. Zhuang and S. Mukamel J. Phys. Chem. B (submitted)