Applications of Quail modeling software on electronic materials

Quail calculation of electrons in graphene with 3% random (left) and 3% periodic Si distribution. Only Quail can handle realistic random Si distributions. Traditional codes are limited to idealized periodicity which results in very different material properties.

Quail calculation of electrons in a 2nm Ge cluster (yellow) embedded in Si (purple) matrix. Inset shows the DOS at the x-y plane. Periodicity that plagues traditional calculations is fully avoided here.

Quail calculation of electrons in bilayer graphene of 30 degrees twist angle between the layers. Quasiperiodicity is not needed to be assumed, but results from the calculation.

Quail calculation of electrons in graphene with 3% random (left) and 3% periodic Si distribution. Only Quail can handle realistic random Si distributions. Traditional codes are limited to idealized periodicity which results in very different material properties.

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Applications of Quail modeling software on molecular chemistry

Quail calculation of reaction acceleration at gas/liquid interfaces finds molecular rotation as root of acceleration.

Quail calculation of molecular energies including their explicit environment near the gas/liquid interface. Energies depend on the molecule's distance to the gas/liquid interfaces.

Quail calculations of protonated phenylhydrazine (a), indoline-2,3-dione (b), and the TSB transition state for their reaction (c) near the methanol/air interface.

Quail calculation of reaction acceleration at gas/liquid interfaces finds molecular rotation as root of acceleration.

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