Fumio Hirata

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We proposed a modified procedure of the direct inversion in the Ž . iterative subspace DIIS method to accelerate convergence in the integral equation theory of liquids. We update the DIIS basis(More)
AcrB is a membrane protein and a multidrug efflux transporter. Although the recently solved X-ray crystal structures of AcrB provide a rough sketch of how drugs efflux, the pathway and mechanism have(More)
The temperature and density dependence of the molecular and thermodynamic properties of water is investigated theoretically by means of the ab initio electronic structure theory combined with the(More)