M
Masuhiro Mikami
Researcher at National Institute of Advanced Industrial Science and Technology
Publications - 101
Citations - 6820
Masuhiro Mikami is an academic researcher from National Institute of Advanced Industrial Science and Technology. The author has contributed to research in topics: Interaction energy & Ab initio quantum chemistry methods. The author has an hindex of 41, co-authored 101 publications receiving 6348 citations.
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Journal ArticleDOI
Origin of Attraction and Directionality of the π/π Interaction: Model Chemistry Calculations of Benzene Dimer Interaction
TL;DR: The dispersion interaction is found to be the major source of attraction in the benzene dimer and the orientation dependence of the dimer interaction is mainly controlled by long-range interactions.
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Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
TL;DR: In this article, an efficient simulation approach under constant external stress and temperature, modifying Parrinello-Rahman (PR) method using useful sampling techniques developed recently, such as massive Nos\'e-Hoover chain method and hybrid Monte Carlo method, was proposed.
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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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Replica-exchange Monte Carlo method for the isobaric isothermal ensemble
TL;DR: In this paper, an extension of replica-exchange Monte Carlo method for canonical ensemble to isothermal-isobaric ensemble as an effective method to search for stable states quickly and widely in complex configuration space.
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Molecular Dynamics Simulations of Ionic Liquids: Cation and Anion Dependence of Self-Diffusion Coefficients of Ions
Seiji Tsuzuki,Wataru Shinoda,Hiroaki Saito,Masuhiro Mikami,Hiroyuki Tokuda,Masayoshi Watanabe +5 more
TL;DR: The translational motion of the terminal carbon atoms in the alkyl chains of the imidazolium cations on the time scale of a few nanoseconds is significantly faster than that of the atoms inThe imidzolium rings and anions, which suggests that the dynamics of atoms inthe polar domains of the ionic liquids is significantly different from that in the nonpolar domains.