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Molecular structure and optical properties of carotenoids for the in vivo energy transfer function in the algal photosynthetic pigment system
Common fluorescence properties of carotenoids functioning as an efficient antenna in algal pigment systems are elucidated in relation to their molecular structure. Those carotenoids contain eightExpand
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A parallelized integral-direct second-order Møller–Plesset perturbation theory method with a fragment molecular orbital scheme
Abstract.We propose a parallelized integral-direct algorithm of the second-order Møller–Plesset perturbation theory (MP2) as a size-consistent correlated method. The algorithm is a modification ofExpand
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Effects of node of wave function upon excited-state intramolecular proton transfer of hydroxyanthraquinones and aminoanthraquinones
Abstract The observed behavior concerning excited-state intramolecular proton transfer (ESIPT) of hydroxyanthraquinones and aminoanthraquinones can be explained by considering the nodal pattern ofExpand
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Application of Molecular Orbital Calculations to Interpret the Chlorophyll Spectral Forms in Pea Photosystem II¶
Abstract The energy and oscillator strength of electronic transitions of chlorophyll (Chl)–amino acid complexes were calculated by using molecular orbital methods. The energies varied widely withExpand
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Excited state enol‐keto tautomerization in salicylic acid: A supersonic free jet study
Excited state enol‐keto isomerization in salicylic acid (SA) monomer and dimer has been studied in a supersonic free jet expansion. Two carboxylic group rotamers of SA with significantly differentExpand
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  • Open Access
Effects of nodal plane of wave function upon photochemical reactions of organic molecules
Explanation similar to that given for intramolecular proton transfer in excited states often applies equally well to other photochemical reactions of organic molecules. The reason for the reactionsExpand
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Deuterium-substituted water–ammonia mixed trimer clusters, (H2O)n−3(NH3)n (n = 0,1,2,3): Interaction energy, hydrogen bond structures, and Mulliken population
Abstract The interaction energies and hydrogen bond structures of water–ammonia mixed trimer clusters, (H 2 O) n −3 (NH 3 ) n ( n  = 0, 1, 2, 3), were analyzed by means of a multi-component molecularExpand
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Gold-standard coupled-cluster study of the ground-state chromium dimer cation
Abstract We have first performed ‘gold-standard’ CCSD(T) calculations of the chromium dimer cation using a cc-pVQZ basis set in order to elucidate its electronic structures, especially forExpand
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An ab initio study of interactions of carbon monoxide and metal electrodes
Abstract The potential energy surfaces of CuCO − and AgCO − are investigated by an ab initio MP4 calculation to explain the difference of electrochemical CO 2 reduction products on the metalExpand
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