LIST OF PUBLICATIONS

Hajime Torii

.

[2020]

Y. Nojima, Y. Shioya, H. Torii, and S. Yamaguchi, "Hydrogen order at the surface of ice Ih revealed by vibrational spectroscopy", Chem. Commun. 56 (33), 4563-4566 (2020).

C. R. Baiz, B. Blasiak, J. Bredenbeck, M. Cho, J.-H. Choi, S. A. Corcelli, A. G. Dijkstra, C.-J. Feng, S. Garrett-Roe, N.-H. Ge, M. W. D. Hanson-Heine, J. D. Hirst, T. L. C. Jansen, K. Kwac, K. J. Kubarych, C. H. Londergan, H. Maekawa, M. Reppert, S. Saito, S. Roy, J. L. Skinner, G. Stock, J. E. Straub, M. C. Thielges, K. Tominaga, A. Tokmakoff, H. Torii, L. Wang, L. J. Webb, and M. T. Zanni, "Vibrational spectroscopic map, vibrational spectroscopy, and intermolecular interaction", Chem. Rev. 120 (15), 7152-7218 (2020).

K. Saito, R. Izumi, and H. Torii, "Dissecting the electric quadrupolar and polarization effects operating in halogen bonding with a focus on bromine", J. Chem. Phys. 153 (17), 174302 (2020).

[2019]

H. Torii, "Theoretical analysis and modeling of the electrostatic responses of the vibrational and NMR spectroscopic properties of the cyanide anion", J. Mol. Liq. 284, 773-779 (2019). [Official free download link (active until June 17, 2019)]

H. Torii, "Correlation of the partial charge-transfer and covalent nature of halogen bonding with the THz and IR spectral changes", Phys. Chem. Chem. Phys. 21 (31), 17118-17125 (2019).

[2018]

H. Torii, "Strategy for modeling the electrostatic responses of the spectroscopic properties of proteins", J. Phys. Chem. B 122 (1), 154-164 (2018). [For those who do not subscribe to this journal]

H. Torii, "Intermolecular charge fluxes and far-infrared spectral intensities of liquid formamide", Phys. Chem. Chem. Phys. 20 (5), 3029-3039 (2018).

H. Torii and H. Sato, "Intermediate length-scale chirality related to the vibrational circular dichroism intensity enhancement upon fibril formation in a gelation process", Phys. Chem. Chem. Phys. 20 (22), 14992-14996 (2018).

H. Torii, "Dynamical behavior of molecular partial charges implied by the far-infrared spectral profile of liquid water", Chem. Phys. 512, 165-170 (2018). [Official free download link (active until October 5, 2018)]

[2016]

H. Torii and M. Kawanaka, "Secondary structure dependence and hydration effect of the infrared intensity of the amide II mode of peptide chains", J. Phys. Chem. B 120 (8), 1624-1634 (2016). [For those who do not subscribe to this journal]

H. Torii and S. Noge, "Roles of the scalar and vector components of the solvation effects on the vibrational properties of hydrogen- or halogen-bond accepting stretching modes", Phys. Chem. Chem. Phys. 18 (15), 10081-10096 (2016).

H. Torii, "Unified electrostatic understanding on the solvation-induced changes in the CN stretching frequency and the NMR chemical shifts of a nitrile", J. Phys. Chem. A 120 (36), 7137-7144 (2016). [For those who do not subscribe to this journal]

H. Torii, "New twist in the theories on the secondary structure dependence and hydration effect of the vibrational properties of peptides", AIP Conference Proceedings 1790, 020025 (2016).

[2015]

H. Torii, "Amide I vibrational properties affected by hydrogen bonding out-of-plane of the peptide group", J. Phys. Chem. Lett. 6 (4), 727-733 (2015). [For those who do not subscribe to this journal]

H. Torii, "Electronic structural basis for the atomic partial charges of planar molecular systems derived from out-of-plane dipole derivatives", J. Phys. Chem. A 119 (13), 3277-3284 (2015). [For those who do not subscribe to this journal]

M. G. Giorgini, K. Futamatagawa, H. Torii, M. Musso, and S. Cerini, "Solvation structure around the Li+ ion in mixed cyclic/linear carbonate solutions unveiled by the Raman noncoincidence effect", J. Phys. Chem. Lett. 6 (16), 3296-3302 (2015) [open access].

H. Torii, "Simulations of the THz spectrum of liquid water incorporating the effects of intermolecular charge fluxes through hydrogen bonds", AIP Conference Proceedings 1702, 090043 (2015).

[2014]

H. Torii, "Delocalized electrons in infrared intensities", J. Mol. Struct. 1056-1057, 84-96 (2014). [feature article]

H. Torii, "Cooperative contributions of the intermolecular charge fluxes and intramolecular polarizations in the far-infrared spectral intensities of liquid water", J. Chem. Theory Comput. 10 (3), 1219-1227 (2014). [For those who do not subscribe to this journal]

[2013]

H. Torii, "Extended nature of the molecular dipole of hydrogen-bonded water", J. Phys. Chem. A 117 (9), 2044-2051 (2013). [For those who do not subscribe to this journal]

H. Torii, "Vibrational polarizabilities of hydrogen-bonded water", Chem. Phys. 419 (1), 90-96 (2013).

[2012]

H. Torii, M. G. Giorgini, and M. Musso, "Merged- and separate-band behavior of the C=O stretching band in N,N-dimethylformamide isotopic liquid mixtures: DMF/DMF-d1, DMF/DMF-d6, and DMF/DMF-13C=O", J. Phys. Chem. B 116 (1), 353-366 (2012). [For those who do not subscribe to this journal]

H. Torii, "Mechanism of the secondary structure dependence of the infrared intensity of the amide II mode of peptide chains", J. Phys. Chem. Lett. 3 (1), 112-116 (2012). [For those who do not subscribe to this journal] [ACS LiveSlides presentation with narration]

H. Torii, "Computational methods and basis theories for the infrared and far-infrared spectra of liquid-phase systems", J. Jpn. Soc. Infrared Sci. Tech. 22 (1), 31-39 (2012). [review article in Japanese]

L.-d. Chiu, F. Hullin-Matsuda, T. Kobayashi, H. Torii, and H. Hamaguchi, "On the origin of the 1602 cm-1 Raman band of yeasts; Contribution of ergosterol", J. Biophtonics 5 (10), 724-728 (2012).

H. Torii, "Simulations of the infrared, far-infrared, and Raman spectra of liquid-phase systems using the molecular dynamics method", J. Spectrosc. Soc. Jpn. 61 (5), 198-208 (2012). [review article in Japanese]

H. Torii, "Properties of halogen atoms related to the electrostatic origin of halogen bonding: Basic aspects and some applications", AIP Conference Proceedings 1504, 228-239 (2012).

[2011]

H. Torii, "Intermolecular electron density modulations in water and their effects on the far-infrared spectral profiles at 6 THz", J. Phys. Chem. B 115 (20), 6636-6643 (2011). [For those who do not subscribe to this journal]

[2010]

H. Torii and M. Yoshida, "Properties of halogen atoms for representing intermolecular electrostatic interactions related to halogen bonding and their substituent effects", J. Comput. Chem. 31 (1), 107-116 (2010).

M. G. Giorgini, H. Torii, and M. Musso, "The influence of alkaline earth ions on the structural organization of acetone probed by the noncoincidence effect of the n(C=O) band: Experimental and quantum chemical results", Phys. Chem. Chem. Phys. 12 (1), 183-192 (2010).

H. Torii, "Intermolecular charge flux as the origin of infrared intensity enhancement upon halogen-bond formation of the peptide group", J. Chem. Phys. 133 (3), 034504 (2010).

H. Torii, "Intra- and intermolecular charge fluxes induced by the OH stretching mode of water and their effects on the infrared intensities and intermolecular vibrational coupling", J. Phys. Chem. B 114 (42), 13403-13409 (2010). [For those who do not subscribe to this journal]

[2009]

M. Musso, M. G. Giorgini, and H. Torii, "The effect of microscopic inhomogeneities in acetone/methanol binary liquid mixtures observed through the Raman spectroscopic noncoincidence effect", J. Mol. Liq. 147 (1,2), 37-44 (2009).

T. Yamaguchi and H. Torii (Guest Editors), Preface to the speciel issue "Molecular Approaches to Complex Liquid Systems, Selected Papers on Molecular Liquids presented at the Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan", J. Mol. Liq. 147 (1,2), 1 (2009).

C. Onogi, H. Torii, and H. Hamaguchi, "Raman spectra of isotope substituted mitochondria of living budding yeast cells: possible origin of the 'Raman spectroscopic signature of life'", Chem. Lett. 38 (9), 898-899 (2009).

H. Torii, "Nature of vibrational frequency modulations and the related one- and two-dimensional vibrational spectral features analyzed for the amide I mode of tetraalanine in aqueous solution", Mol. Phys. 107 (18), 1855-1866 (2009) (Special issue on spectral dynamics and related topics).

[2008]

M. G. Giorgini, H. Torii, M. Musso, and G. Venditti, "Influence of ions on the structural organization of dipolar liquids probed by the noncoincidence effect: Experimental and quantum chemical results", J. Phys. Chem. B 112 (25), 7506-7514 (2008).

H. Torii, "Amide I infrared spectral features characteristic of some untypical conformations appearing in the structures suggested for amyloids", J. Phys. Chem. B 112 (29), 8737-8743 (2008). [For those who do not subscribe to this journal]

H. Torii, Y. Osada, and M. Iwami, "Merged and separate band profiles arising from resonantly coupled vibrational modes of liquid mixtures: Theoretical study", J. Raman Spectrosc. 39 (11), 1592-1599 (2008) (Hamaguchi special issue).

[2007]

H. Torii, M. Musso, and M. G. Giorgini, "Modulations of vibrational frequencies and other vibrational properties of the C=O stretching mode of liquid acetone", J. Mol. Liq. 134 (1-3), 129-135 (2007).

H. Torii, "Time-domain calculations of the infrared and polarized Raman spectra of tetraalanine in aqueous solution", J. Phys. Chem. B 111 (19), 5434-5444 (2007). [For those who do not subscribe to this journal]

H. Torii, "Scheme of detecting microscopic inhomogeneity in binary liquid mixtures utilizing resonantly coupled vibrational modes", J. Chem. Phys. 127 (5), 054508 (2007). [Download self archive version]

H. Torii, "Comparison of different potential models in the calculations of the infrared and polarized Raman spectra and the transient infrared absorption anisotropy of the OH stretching mode of liquid water", J. Mol. Liq. 136 (3), 274-280 (2007).

M. Yoshida and H. Torii, "Vibrational spectroscopic signature indicating the mixing of the cis conformers in liquid N-methylformamide", Computing Letters 3 (2-4), 449-455 (2007) (Buckingham special issue).

[2006]

M. Musso, M. G. Giorgini, H. Torii, R. Dorka, D. Schiel, A. Asenbaum, D. Keutel, and K.-L. Oehme, "The Raman non-coincidence effect of the 12C=O stretching mode of liquid acetone in chemical and in isotopic mixtures", J. Mol. Liq. 125 (2,3), 115-122 (2006).

H. Torii, "Effects of intermolecular vibrational coupling and liquid dynamics on the polarized Raman and two-dimensional infrared spectral profiles of liquid N,N-dimethylformamide analyzed with a time-domain computational method", J. Phys. Chem. A 110 (14), 4822-4832 (2006). [For those who do not subscribe to this journal]

H. Torii, "Time-domain calculations of the polarized Raman spectra, the transient infrared absorption anisotropy, and the extent of delocalization of the OH stretching mode of liquid water", J. Phys. Chem. A 110 (30), 9469-9477 (2006). [For those who do not subscribe to this journal]

H. Torii, "Comparison of different optical processes of the two-dimensional infrared spectroscopy in the effect of intermolecular vibrational coupling calculated in the time domain: The case of liquid N,N-dimethylformamide", Vib. Spectrosc. 42 (1), 140-146 (2006).

A. Sakamoto, F. Tanaka, M. Tasumi, H. Torii, K. Kawato, and K. Furuya, "Comparison of the Raman spectrum of trans-stilbene in the S1 state calculated by the CIS method and the spectra observed under resonant and off-resonant conditions", Vib. Spectrosc. 42 (1), 176-182 (2006).

H. Torii, "Responses of molecular vibrations to intermolecular electrostatic interactions and their effects on vibrational spectroscopic features", Atoms, Molecules and Clusters in Electric Fields. Theoretical Approaches to the Calculation of Electric Polarizability, G. Maroulis (Ed.), Imperial College Press, pp. 179-214 (2006).

[2005]

H. Torii, "Electrostatic origin of the cooperative effect on the C=O bond lengths and the amide I vibrational frequencies of the N-methylacetamide oligomers", J. Mol. Struct. 735/736, 21-26 (2005) (Takahashi special issue).

H. Torii, "Atomic quadrupolar effect in intermolecular electrostatic interactions of chloroalkanes: The cases of chloroform and dichloromethane", J. Mol. Liq. 119 (1-3), 31-39 (2005) (Ohtaki special issue).

M. G. Giorgini, M. Musso, and H. Torii, "Concentration dependent frequency shifts and Raman spectroscopic noncoincidence effect of the C=O stretching mode in dipolar mixtures of acetone/dimethyl sulfoxide. Experimental, theoretical and simulation results", J. Phys. Chem. A 109 (26), 5846-5854 (2005).

H. Torii, M. Musso, and M. G. Giorgini, "Time-domain theoretical analysis of the noncoincidence effect, diagonal frequency shift, and the extent of delocalization of the C=O stretching mode of acetone/dimethyl sulfoxide binary liquid mixtures", J. Phys. Chem. A 109 (34), 7797-7804 (2005). [For those who do not subscribe to this journal]

H. Torii, "Time-domain calculations of the polarized Raman and two-dimensional infrared spectra of liquid N,N-dimethylformamide", Chem. Phys. Lett. 414 (4-6), 417-422 (2005).

E. Fujiwara, H. Fujiwara, B. Zh. Narymbetov, H. Kobayashi, M. Nakata, H. Torii, A. Kobayashi, K. Takimiya, T. Otsubo, and F. Ogura, "Molecular conductors based on peri-ditellurium-bridged donors, 2,3-DMTTeA and TMTTeN", Eur. J. Inorg. Chem. 2005 (17), 3435-3449 (2005).

[2004]

H. Torii, "Pressure dependence of the liquid structure and the Raman noncoincidence effect of liquid methanol revisited", Pure Appl. Chem. 76 (1), 247-254 (2004).

H. Torii, "Extent of delocalization of vibrational modes in liquids as a result of competition between diagonal disorder and off-diagonal coupling", J. Phys. Chem. A 108 (11), 2103-2107 (2004). [For those who do not subscribe to this journal]

H. Torii, "Atomic quadrupolar effect in the methanol-CCl4 and water-CCl4 intermolecular interactions", Chem. Phys. Lett. 393 (1-3), 153-158 (2004).

H. Torii, "Vibrational interactions in the amide I subspace of the oligomers and hydration clusters of N-methylacetamide", J. Phys. Chem. A 108 (35), 7272-7280 (2004). [For those who do not subscribe to this journal]

H. Torii, Y. Ueno, A. Sakamoto, and M. Tasumi, "Vibrational spectra and electron-vibration interactions of the naphthalene radical anion: Experimental and theoretical study", Can. J. Chem. 82 (6), 951-963 (2004) (Herzberg special issue).

H. Torii, "Computational methods for analyzing the intermolecular resonant vibrational interactions in liquids and the noncoincidence effect of vibrational spectra", Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations, J. Samios and V. A. Durov (Eds.), Kluwer, pp. 343-360 (2004).

[2003]

H. Torii, "The role of atomic quadrupoles in intermolecular electrostatic interactions of polar and nonpolar molecules", J. Chem. Phys. 119 (4), 2192-2198 (2003). [Download self archive version]

[2002]

H. Torii, "Field-modulating modes of solvents for describing electrostatic intermolecular vibrational interactions in solution", J. Phys. Chem. A 106 (7), 1167-1172 (2002). [For those who do not subscribe to this journal]

H. Torii, "Extended dipole-induced dipole mechanism for generating Raman and optical Kerr effect intensities of low-frequency dynamics in liquids", Chem. Phys. Lett. 353 (5,6), 431-438 (2002).

H. Torii, "Influence of liquid dynamics on the band broadening and time evolution of vibrational excitations for delocalized vibrational modes in liquids", J. Phys. Chem. A 106 (14), 3281-3286 (2002) (Tasumi special issue). [For those who do not subscribe to this journal]

K. Honda, Y. Furukawa, K. Furuya, H. Torii, and M. Tasumi, "Density functional theory study on the Raman spectra of negative polarons and negative bipolarons in Na-doped poly(p-phenylene)", J. Phys. Chem. A 106 (14), 3587-3592 (2002) (Tasumi special issue).

H. Torii, "Intensity-carrying modes important for vibrational polarizabilities and hyperpolarizabilities of molecules: Derivation from the algebraic properties of formulas and applications", J. Comput. Chem. 23 (10), 997-1006 (2002).

H. Torii, "The role of electrical property derivatives in intermolecular vibrational interactions and their effects on vibrational spectra", Vib. Spectrosc. 29 (1,2), 205-209 (2002).

H. Torii, "Vibrational polarization and opsin shift of retinal Schiff bases: Theoretical study", J. Am. Chem. Soc. 124 (31), 9272-9277 (2002). [For those who do not subscribe to this journal]

M. Musso, H. Torii, P. Ottaviani, A. Asenbaum, and M. G. Giorgini, "Noncoincidence effect of vibrational bands of methanol/CCl4 mixtures and its relation with concentration dependent liquid structures", J. Phys. Chem. A 106 (43), 10152-10161 (2002). [For those who do not subscribe to this journal]

H. Torii, "Locally strong polarity in the solvent effect of nonpolar solvent carbon tetrachloride: The role of atomic quadrupoles", Chem. Phys. Lett. 365 (1,2), 27-33 (2002).

M. Tasumi, A. Sakamoto, T. Hieda, and H. Torii, "Use of group theory for band assignment and structure correlation", Handbook of Vibrational Spectroscopy, J. M. Chalmers and P. R. Griffiths (Eds.), John Wiley & Sons, Ltd, Volume 3, pp. 1983-1991 (2002).

[2000]

H. Torii, "Model Hamiltonian approach to the infrared intensities of charged conjugated p-electron systems", J. Phys. Chem. A 104 (2), 413-421 (2000). [For those who do not subscribe to this journal]

M. Akiyama and H. Torii, "Cooperative effect in hydrogen bonding of N-methylacetamide in carbon tetrachloride solution confirmed by NMR and IR spectroscopies", Spectrochim. Acta A 56 (1), 137-144 (2000).

H. Torii and M. Tasumi, "Low-wavenumber vibrational dynamics of liquid formamide and N-methylformamide: Molecular dynamics and instantaneous normal mode analysis", J. Phys. Chem. A 104 (18), 4174-4181 (2000). [For those who do not subscribe to this journal]

H. Torii, "Comment on 'Evidence of quantum correlation effects of protons and deuterons in Raman spectra of liquid H2O-D2O'", Phys. Rev. Lett. 84 (22), 5236 (2000).

H. Torii, A. Ishikawa, R. Takashima, and M. Tasumi, "Basis set dependence of the vibrational wavenumbers of the out-of-plane modes of conjugated p-electron ring systems", J. Mol. Struct. (Theochem) 500, 311-321 (2000).

H. Torii, "Ultrafast anisotropy decay of coherent excitations and the noncoincidence effect for delocalized vibrational modes in liquids", Chem. Phys. Lett. 323 (5,6), 382-388 (2000).

H. Torii, "Vibrational modes and electronic structural changes generating infrared intensities in charged conjugated p-electron systems: A case study on the chrysene radical cation", Vib. Spectrosc. 24 (1), 3-14 (2000).

H. Torii, "Intensity-carrying vibrational modes important for nonlinear optical properties derived from algebraic properties of intensity formulas", Nonlinear Optics 26 (1-3), 123-130 (2000).

K. Furuya, H. Torii, Y. Furukawa, and M. Tasumi, "Vibrational spectra and structures of long-chain streptocyanine dyes: Effects of electron-vibration interactions and vibrational polarizabilities", J. Phys. Chem. A 104 (47), 11203-11211 (2000). [For those who do not subscribe to this journal]

[1999]

H. Torii, "Liquid structures and the infrared and isotropic/anisotropic Raman noncoincidence in liquid methanol, a methanol-LiCl solution, and a solvated electron in methanol: Molecular dynamics and ab initio molecular orbital studies", J. Phys. Chem. A 103 (15), 2843-2850 (1999). [For those who do not subscribe to this journal]

M. Musso, H. Torii, M. G. Giorgini, and G. Doege, "Concentration dependence of the band profile parameters for the n3 (12C=O) Raman band of acetone in acetone-CCl4 binary mixtures. Experimental and Monte Carlo simulation results and their interpretation", J. Chem. Phys. 110 (20), 10076-10085 (1999).

H. Torii, "A model Hamiltonian for examining the infrared intensities of charged conjugated p-electron systems: Application to the triphenylene radical cation", Chem. Phys. Lett. 306 (5,6), 381-386 (1999).

H. Torii, Y. Ueno, A. Sakamoto, and M. Tasumi, "Infrared intensity-carrying modes and electron-vibration interactions in the radical cations of polycyclic aromatic hydrocarbons", J. Phys. Chem. A 103 (28), 5557-5566 (1999). [For those who do not subscribe to this journal]

A. Kobayashi, H. Tanaka, M. Kumasaki, H. Torii, B. Narymbetov, and T. Adachi, "Origin of the high electrical conductivity of neutral [Ni(ptdt)2] (ptdt2- = propylenedithiotetrathiafulvalenedithiolate) - A route to neutral molecular model", J. Am. Chem. Soc. 121 (46), 10763-10771 (1999).

H. Torii, "The noncoincidence effect in vibrational spectra and liquid structures", Journal of the Spectroscopical Society of Japan (Bunko Kenkyu), 48 (3), 101-112 (1999). [review article in Japanese]

[1998]

H. Torii and M. Tasumi, "Ab initio molecular orbital study of the amide I vibrational interactions between the peptide groups in di- and tripeptides and considerations on the conformation of the extended helix", J. Raman Spectrosc. 29 (1), 81-86 (1998).

H. Torii, T. Tatsumi, T. Kanazawa, and M. Tasumi, "Effects of intermolecular hydrogen-bonding interactions on the amide I mode of N-methylacetamide: Matrix-isolation infrared studies and ab initio molecular orbital calculations", J. Phys. Chem. B 102 (1), 309-314 (1998).

H. Torii and M. Tasumi, "Liquid structure, infrared and isotropic/anisotropic Raman noncoincidence of the amide I band, and low-wavenumber vibrational spectra of liquid formamide: Molecular dynamics and ab initio molecular orbital studies", J. Phys. Chem. B 102 (1), 315-321 (1998). [For those who do not subscribe to this journal]

K. Furuya, H. Torii, Y. Furukawa, and M. Tasumi, "Density functional study on the structures and vibrational spectra of the radical anion and cation of biphenyl", J. Mol. Struct. (Theochem) 424 (3), 225-235 (1998).

S. Hirata, H. Torii, and M. Tasumi, "Density-functional crystal orbital study on the structures and energetics of polyacetylene isomers", Phys. Rev. B 57 (19), 11994-12001 (1998).

H. Torii, T. Tatsumi, and M. Tasumi, "Effects of hydration on the structure, vibrational wavenumbers, vibrational force field, and resonance Raman intensities of N-methylacetamide", J. Raman Spectrosc. 29 (6), 537-546 (1998).

H. Torii, M. Musso, M. G. Giorgini, and G. Doege, "The non-coincidence effect in highly diluted acetone-CCl4 binary mixtures. II. Experimental, theoretical and Monte Carlo simulation results", Mol. Phys. 94 (5), 821-828 (1998).

H. Torii and M. Tasumi, "Intermolecular hydrogen bonding and low-wavenumber vibrational spectra of formamide, N-methylformamide, and N-methylacetamide in the liquid state", Int. J. Quantum Chem. 70 (2), 241-252 (1998).

K. Furuya, Y. Inagaki, H. Torii, Y. Furukawa, and M. Tasumi, "Vibrational analysis of a strongly correlated system, pentamethine streptocyanine dye, based on observed infrared and Raman spectra and density functional calculations", J. Phys. Chem. A 102 (43), 8413-8421 (1998).

H. Torii, K. Furuya, and M. Tasumi, "Raman intensities induced by electrostatic intermolecular interaction and related nonlinear optical properties of a conjugated p-electron system: A theoretical study", J. Phys. Chem. A 102 (43), 8422-8425 (1998). [For those who do not subscribe to this journal]

[1997]

H. Torii and M. Tasumi, "Charge fluxes and changes in electronic structures as the origin of infrared intensities in the ground and excited electronic states", J. Phys. Chem. B 101 (3), 466-471 (1997). [For those who do not subscribe to this journal]

H. Torii, M. Tasumi, I. M. Bell, and R. J. H. Clark, "Vibrational analyses of the tetrathiosquarate ion based on ab initio molecular orbital and density functional calculations: Effect of the Jahn-Teller distortion in the excited electronic state on Raman intensities", Chem. Phys. 216 (1,2), 67-79 (1997).

H. Torii, A. Ishikawa, and M. Tasumi, "Electron-vibration interaction and the Raman intensities of a quinoid molecule", J. Mol. Struct. 413/414, 73-79 (1997) (Kuchitsu special issue).

H. Torii, T. Tatsumi, and M. Tasumi, "Effects of hydrogen bonding and solvation in dielectric media on the amide I frequencies: ab initio molecular orbital study", Mikrochimica Acta Supplement 14, 531-533 (1997).

[1996]

H. Torii and M. Tasumi, "Effects of electron correlation on the vibrational force fields of conjugated p-electron systems: Comparison of the cyclobutadiene dication and benzene as examples of four- and six-membered rings", J. Mol. Struct. 376, 317-323 (1996) (Boggs special issue).

H. Torii and M. Tasumi, "Changes in the electronic structures of trans-polyenes in the 11Ag and 21Ag states induced by molecular vibrations", Chem. Phys. Lett. 260 (1,2), 195-200 (1996).

S. Masuda, H. Torii, and M. Tasumi, "Vibrational analysis of a Schiff base based on ab initio molecular orbital calculations: Effect of electron correlation on the C=N stretching force constant and the origin of the shift of the C=N stretching frequency upon protonation and hydrogen-bond formation", J. Phys. Chem. 100 (38), 15328-15334 (1996).

S. Masuda, H. Torii, and M. Tasumi, "Infrared intensities of the C=C and C=N stretching modes of conjugated Schiff bases. A study based on ab initio molecular orbital calculations", J. Phys. Chem. 100 (38), 15335-15339 (1996).

S. Hirata, H. Torii, Y. Furukawa, M. Tasumi, and J. Tomkinson, "Inelastic neutron scattering from trans-polyacetylene", Chem. Phys. Lett. 261 (3), 241-245 (1996).

K. Furuya, H. Torii, Y. Furukawa, and M. Tasumi, "Vibrational analysis of the radical anion and cation of biphenyl based on density functional calculations", Chem. Lett. 1996 (10), 913-914 (1996).

S. Hirata, H. Torii, and M. Tasumi, "Stereostructural and vibrational analyses of cis-polyacetylene based on density functional calculations of oligoenes", Bull. Chem. Soc. Jpn. 69 (11), 3089-3106 (1996).

M. Nara, H. Torii, and M. Tasumi, "Correlation between the vibrational frequencies of the carboxylate group and the types of its coordination to a metal ion: An ab initio molecular orbital study", J. Phys. Chem. 100 (51), 19812-19817 (1996).

H. Torii and M. Tasumi, "Theoretical analyses of the amide I infrared bands of globular proteins", Infrared Spectroscopy of Biomolecules, H. H. Mantsch and D. Chapman (Eds.), Wiley-Liss, pp. 1-18 (1996).

[1995]

H. Torii and M. Tasumi, "Re-examination of the vibrational force fields of trans- and cis-1,3,5-hexatriene: Effect of electron correlation, transferability of scale factors and correspondence of normal modes between the two isomers", Vib. Spectrosc. 8 (2), 205-214 (1995).

H. Torii and M. Tasumi, "Raman noncoincidence effect and intermolecular interactions in liquid dimethyl sulfoxide: Simulations based on the transition dipole coupling mechanism and liquid structures derived by Monte Carlo method", Bull. Chem. Soc. Jpn. 68 (1), 128-134 (1995)

H. Torii and M. Tasumi, "Vibrational analysis of the squarate ion based on ab initio molecular orbital calculations: A practical method to calculate vibrational force fields of non-bond-alternating conjugated molecules", J. Mol. Struct. (Theochem) 334 (1), 15-27 (1995).

H. Torii and M. Tasumi, "Consideration on the definition of molecular symmetry coordinates, calculation of physically meaningful force constants, and the use of appropriate formulae in normal coordinate analyses of ring molecules: A case study on the in-plane force field of benzene", J. Mol. Struct. 352/353, 465-473 (1995) (Morino special issue).

S. Hirata, H. Yoshida, H. Torii, and M. Tasumi, "Vibrational analyses of trans, trans-1,3,5,7-octatetraene and all-trans-1,3,5,7,9-decapentaene based on ab initio molecular orbital calculations and observed infrared and Raman spectra", J. Chem. Phys. 103 (20), 8955-8963 (1995).

S. Hirata, H. Torii, and M. Tasumi, "Vibrational analyses of trans-polyacetylene based on ab initio second-order Moller-Plesset perturbation calculations of trans-oligoenes", J. Chem. Phys. 103 (20), 8964-8979 (1995).

[1994]

H. Torii, "Approximate theories of the Raman noncoincidence effect: A critical evaluation in the case of liquid acetone", J. Mol. Struct. (Theochem) 311, 199-203 (1994).

H. Torii and M. Tasumi, "Analysis of the absorption spectrum (11Bu <- 11Ag) and resonance Raman excitation profiles of trans-1,3,5-hexatriene based on ab initio molecular orbital calculations", J. Chem. Phys. 101 (6), 4496-4504 (1994).

[1993]

H. Torii and M. Tasumi, "Correlation between red shifts and widths of the 0-0 band in the absorption spectra (11Bu <- 11Ag) of all-trans-b-carotene in solution", J. Chem. Phys. 98 (5), 3697-3702 (1993).

H. Torii and M. Tasumi, "Infrared intensities of vibrational modes of an a-helical polypeptide: Calculations based on the equilibrium charge/charge flux (ECCF) model", J. Mol. Struct. 300, 171-179 (1993).

H. Torii and M. Tasumi, "Local order and transition dipole coupling in liquid methanol and acetone as the origin of the Raman noncoincidence effect", J. Chem. Phys. 99 (11), 8459-8465 (1993).

[1992]

H. Torii and M. Tasumi, "Model calculations on the amide-I infrared bands of globular proteins", J. Chem. Phys. 96 (5), 3379-3387 (1992).

H. Torii and M. Tasumi, "Three-dimensional doorway-state theory for analyses of absorption bands of many-oscillator systems", J. Chem. Phys. 97 (1), 86-91 (1992).

H. Torii and M. Tasumi, "Application of the three-dimensional doorway-state theory to analyses of the amide-I infrared bands of globular proteins", J. Chem. Phys. 97 (1), 92-98 (1992).

M. Tasumi, H. Torii, H. Yoshida, and H. Matsuura, "Low-frequency in-plane skeletal vibrations of polyene molecules and their amplitudes in the solid state", J. Mol. Struct. 266, 1-8 (1992).

[1991]

H. Torii and M. Tasumi, "Effect of correlation between electronic and vibrational dephasing processes on Raman band shapes", J. Raman Spectrosc. 22 (11), 601-605 (1991).

[1990]

H. Torii and M. Tasumi, "Vibrational structure and temperature dependence of the electronic absorption (11Bu <- 11Ag) of all-trans-b-carotene", J. Phys. Chem. 94 (1), 227-231 (1990).

H. Torii and M. Tasumi, "Effects of collision-induced perturbation of atomic motions on the vibrational relaxation of polyatomic molecules", J. Chem. Phys. 93 (2), 1054-1060 (1990).

[1989]

H. Torii and M. Tasumi, "Second-derivative method: Application to vibrational spectroscopy in excited electronic states", Spectrochim. Acta 45 A (11), 1173-1178, (1989).