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Research Showcase

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Search and realization of novel electronic properties of surfaces and interfaces and of nanostructures

ISSP Activity Report 2024, p. 200-201…Read More

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Photocatalytic versus Thermal Reaction Pathways of CO2 Methanation over Single Ru–Ni/ZrO2 Catalyst Proved by DFT Calculations

ISSP Activity Report 2024, p. 177-178…Read More

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Structural analysis of metal oxide quasicrystal thin films

ISSP Activity Report 2024, p. 172…Read More

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Non-perturbative calculation of exchange coupling tensor

ISSP Activity Report 2024, p. 104…Read More

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Electrochemical reaction analysis using density functional calculation + implicit solvation model 6

ISSP Activity Report 2024, p. 59-60…Read More

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GW + BSE photoabsorption spectra of transition metal doped TiO2 and excited-state TDGW-MD simulation of CH4 + Ni

ISSP Activity Report 2024, p. 79…Read More

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Theoretical Simulation of Subcycle Reciprocal-Space Images of Electron Density Driven by a Strong Laser Field

ISSP Activity Report 2024, p. 153…Read More

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Computational Studies of Pressure Effects on Electronic Correlations and Superconductivity in Organic Conductors

ISSP Activity Report 2024, p. 232-233…Read More

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Prediction of properties of organic ferroelectrics and piezoelectrics by first-principles calculation

ISSP Activity Report 2024, p. 138…Read More

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First-Principles Elucidation of Conducting Mechanisms in OligoEDOT Complexes: Towards Molecular Design Guidelines for High Conductivity

ISSP Activity Report 2024, p. 285…Read More

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App Ranking

  • Crystallography Open Database(1→)
  • ASM Alloy Phase Diagram Database(2→)
  • VESTA(3→)
  • CrySPY(24↗)
  • ALAMODE(10↗)
  • QUANTUM ESPRESSO(7↗)
  • RIETAN-FP(12↗)
  • Materials Project(13↗)
  • ORCA(9→)
  • OVITO(16↗)
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