Masahiro Ehara

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The S1 state dynamics of methoxy methylcinnamate (MMC) has been investigated under supersonic jet-cooled conditions. The vibrationally resolved S1-S0 absorption spectrum was recorded by laser induced fluorescence and mass-resolved resonant two-photon ionization spectroscopy and separated into conformers by UV-UV hole-burning (UV-UV HB) spectroscopy. The S1(More)
Electronic structures of trans- and cis-dichloroethylenes and tetrachloroethylene were studied using symmetry-adapted cluster configuration interaction theory. Basis sets up to the aug-cc-pVTZ of Dunning, Jr., augmented with appropriate Rydberg functions were used for the calculations. The results derived in the present study show good agreement with the(More)
Electronic excited states, electronic absorption, and magnetic circular dichroism (MCD) spectra of free-base tetraazaporphyrin (TAP), phthalocyanine (Pc), naphthalocyanine (Nc), and anthracocyanine (Ac) were studied by quantum chemical calculations using the symmetry-adapted cluster-configuration interaction (SAC-CI) method. Not only optically allowed(More)
The vertical absorption spectrum and photodissociation mechanism of vinyl chloride (VC) were studied by using symmetry-adapted cluster configuration interaction theory. The important vertical pi --> pi* excitation was intensively examined with various basis sets up to aug-cc-pVTZ augmented with appropriate Rydberg functions. The excitation energy for pi -->(More)
Interleukin (IL)-23 is a heterodimeric cytokine, comprising IL-12p40 and the cloned IL-23-specific p19 subunit, was identified as a cancer-associated cytokine in a recent study. Like IL-12, IL-23 is expressed predominantly by activated dendritic cells and phagocytic cells. These cytokines antagonistically regulate local inflammatory responses in the tumor(More)
Complex absorbing potentials (CAPs) are imaginary potentials that are added to a Hamiltonian to change the boundary conditions of the problem from scattering to square-integrable. In other words, with a CAP, standard bound-state methods can be used in problems involving unbound states such as identifying resonance states and predicting their energies and(More)
The structures of low-lying singlet excited states of nine π-conjugated heteroaromatic compounds have been investigated by the symmetry-adapted cluster-configuration interaction (SAC-CI) method and the time-dependent density functional theory (TDDFT) using the PBE0 functional (TD-PBE0).In particular, the geometry relaxation in some ππ* and nπ* excited(More)
The lifetimes of methyl 4-hydroxycinnamate (OMpCA) and its mono-hydrated complex (OMpCA-H(2)O) in the S(1) state have been measured by picosecond pump-probe spectroscopy in a supersonic beam. For OMpCA, the lifetime of the S(1)-S(0) origin is 8-9 ps. On the other hand, the lifetime of the OMpCA-H(2)O complex at the origin is 930 ps, which is ∼100 times(More)
In this work, we investigated the properties of the triplet excited states of heterocyclic compounds including their geometries, electronic properties, and phosphorescence energies by using both the direct symmetry-adapted cluster-configuration interaction (SAC-CI) method and the TD-DFT approach with the PBE0 exchange-correlation functional (TD-PBE0). The(More)
The absorption and emission spectra of ultraviolet B (UVB) blocking cinnamate derivatives with five different substituted positions were investigated using the symmetry-adapted cluster configuration interaction (SAC-CI) method. This series included cis- and trans-isomers of ortho-, meta-, and para-monomethoxy substituted compounds and 2,4,5-(ortho-, meta-,(More)