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ANALYSIS SERVICES

Quemix offers contract analysis services for materials simulation based on theoretical calculations. After discussing your specific objectives and requirements, our simulation experts will perform the necessary calculations—such as property predictions—to derive the optimal solution. We ensure a seamless experience even for those new to this type of analysis; simply provide details regarding the molecular structure and desired analysis, and our expert staff will propose the most suitable computational approach.

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Highly specialized researchers provide reliable contract analysis services

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High level of expertise

Materials calculations require knowledge of physics and chemistry, including quantum mechanics, statistical mechanics, and thermodynamics. You can leverage the expertise of researchers with specialized backgrounds.

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Cost reduction

By obtaining highly reliable calculation results from us, you can reduce costs—eliminating the need to hire specialists or spend time on calculations, and avoiding the expense of installing high-performance computing systems.

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Adopt state-of-the-art methods

We conduct cutting-edge research in materials calculation and magnetic simulation. We go beyond simply providing calculation results; we also evaluate and interpret their significance and utility.

Key Calculable Basic Physical Properties and Analysis Examples
    • Electronic band structure (band gap, effective mass)
    • Electronic density of states
    • Dielectric constant
    • Point defects (formation energy, defect levels, hyperfine structure constants)
    • Surface and interface structures (epitaxial growth)
    • Diffusion coefficients (impurities, point defects)
    • ​Work function
    • Electron affinity
    • Monomer properties
    • ​Reaction barrier

    • Surface, molecular adsorption (structure, energy)

    • Reaction barrier / chemical reaction rate

    • Diffusion barrier

    • Cohesive energy
    • ​Embrittlement
    • Transition temperature

    • Equilibrium potential

    • Interface structure

    • Ion conduction (diffusion coefficient)

    • Elastic constants

    • Polarization (ferroelectricity)

    • Piezoelectric constants

    • Complex dielectric function (reflectivity, refractive index, absorption)

    • Nonlinear optical constants

    • Strong laser-field response (high-order harmonics, dielectric breakdown, real-time electron dynamics)

    • Proton transport

    • Bond energy

    • Magnetic moment / Saturation magnetization

    • Magnetic anisotropy energy

    • Magnetic structure (ferromagnetism, antiferromagnetism, non-collinear magnetism)

    • Exchange coupling constant

    • XRD

    • XPS

    • XANES

    • EELS

    • Infrared spectroscopy

    • Raman spectroscopy

    • ARPES

    • STM

    • AFM

    • NMR

    • Crystal structures under high-pressure conditions in planetary interiors

    • Atomic structure

    • Electronic structure (density of states, energy levels)

    • Optical response

    • Electrical conductivity

    • Wannier functions

    • Berry curvature

    • Chern number

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