T
Tadafumi Uchimaru
Researcher at Japanese Ministry of International Trade and Industry
Publications - 96
Citations - 4128
Tadafumi Uchimaru is an academic researcher from Japanese Ministry of International Trade and Industry. The author has contributed to research in topics: Ab initio & Ab initio quantum chemistry methods. The author has an hindex of 35, co-authored 96 publications receiving 4000 citations. Previous affiliations of Tadafumi Uchimaru include Tokyo Institute of Technology.
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The Magnitude of the CH/π Interaction between Benzene and Some Model Hydrocarbons
TL;DR: In this paper, high-level ab initio calculations were carried out to evaluate the interaction between the π face of benzene and hydrocarbon molecules (methane, ethane, ethanol, ethylene, and acetylene).
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Origin of the Attraction and Directionality of the NH/π Interaction: Comparison with OH/π and CH/π Interactions
TL;DR: In this article, high-level ab initio calculations were carried out to evaluate the interaction between the π face of benzene and ammonia as a model of NH/π interaction, and the intermolecular interaction energy was calculated from the extrapolated MP2 interaction energy at the basis set limit and a CCSD(T) correction term.
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Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations
TL;DR: Intermolecular interaction energies of parallel and T-shape benzene dimers and parallel naphthalene dimer were calculated with MP2, MP3, MP4, MP5, MP6, MP7, MP8, MP9, MP10, MP11, MP12, MP13, MP14, MP15, MP16, MP17, MP18, MP19, MP20, MP21, MP22, MP23, MP24, MP25, MP26, MP28, MP30, MP31, MP34, MP
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An ab Initio Investigation of the Reactions of 1,1- and 1,2-Dichloroethane with Hydroxyl Radical
TL;DR: In this paper, an ab initio molecular orbital theory for the hydrogen abstraction reactions by OH radical from 1,1-dichloroethane and 1,2-diclomerate has been investigated.
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Protonation and Deprotonation Enthalpies of Guanine and Adenine and Implications for the Structure and Energy of Their Complexes with Water: Comparison with Uracil, Thymine, and Cytosine
TL;DR: In this paper, the optimized geometries, harmonic vibrational frequencies, and energies of monohydrated guanine and adenine were computed using density functional theory (B3LYP) combined with the 6-31+G(d,p) basis set.