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Electronic structure of light rare earth permanent magnets

Saturation magnetic polarization of the system plotted against the lattice constant and the fictitious atomic …Read More

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First-principles study of ionization and diffusion of metal atoms at metal/solid interfaces in electric fields

ISSP Activity Report 2017…Read More

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Numerical study on interplay between stripes and electron-phonon interactions in the Hubbard model

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Design of organic structure-directing agents for the synthesis of zeolites with controlled active sites

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Determination of Scattering Length of Bose-Hubbard Model by Quantum Monte Carlo Simulations

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Rotational dynamics in [Cnmim][PF6] ionic liquids

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Development of High-performance Perfluoro Polymer Electret

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Study on physical properties of structural elementary excitations of semiconductor surfaces and interfaces

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Ab initio phonon calculations for Ca5Ir3O12

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Lectures on Computational Material Science using MateriAppsLive! and OpenMX

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App Ranking

  • Crystallography Open Database(1→)
  • VESTA(2→)
  • GSYS(3→)
  • ASM Alloy Phase Diagram Database
  • Chem3D(4↘)
  • QUANTUM ESPRESSO(7↗)
  • CASINO(9↗)
  • ORCA(20↗)
  • ALAMODE(16↗)
  • Materials Project(12↗)
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MateriApps
A Portal Site of Materials Science Simulation

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